Rozprawy doktorskie: „Chemical Transformation”

1

Singha, Rabindranath. "Chemical transformation of carbocyclic compounds and development of novel reaction protocols". Thesis, University of North Bengal, 2021. http://ir.nbu.ac.in/handle/123456789/4348.

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Amass, Dorothy Gwendoline. "Block co-polymerization by transformation reactions". Thesis, Aston University, 1996. http://publications.aston.ac.uk/9679/.

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The aim of this study was to use the transformation of anionic to metathesis polymerization to produce block co-polymers of styrene-b-pentenylene using WC16/PStLi and WC16/PStLi/AlEtC12 catalyst systems. Analysis of the products using SEC and 1H and 13C NMR spectroscopy enabled mechanisms for metathesis initiation reactions to be proposed. The initial work involved preparation of the constituent homo-polymers. Solutions of polystyryllithium in cyclohexane were prepared and diluted so that the [PStLi]o < 2x10-3M. The dilution produced initial rapid decay of the active species, followed by slower spontaneous decay within a period of days. This was investigated using UV/visible spectrophotometry and the wavelength of maximum absorbance of the PStLi was found to change with the decay from an initial value of 328mn. to λmax of approximately 340nm. after 4-7 days. SEC analysis of solutions of polystyrene, using RI and UV/visible (set at 254nm.) detectors; showed the UV:RI peak area was constant for a range of polystyrene samples of different moleculor weight. Samples of polypentenylene were prepared and analysed using SEC. Unexpectedly the solutions showed an absorbance at 254nm. which had to be considered when this technique was used subsequently to analyse polymer samples to determine their styrene/pentenylene co-polymer composition. Cyclohexane was found to be a poor solvent for these ring-opening metathesis polymerizations of cyclopentene. Attempts to produce styrene-b-pentenylene block co-polymers, using a range of co-catalyst systems, were generally unsuccessful as the products were shown to be mainly homopolymers. The character of the polymers did suggest that several catalytic species are present in these systems and mechanisms have been suggested for the formation of initiating carbenes. Evidence of some low molecular weight product with co-polymer character has been obtained. Further investigation indicated that this is most likely to be ABA block copolymer, which led to a mechanism being proposed for the termination of the polymerization.

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Toke, S. M. "Synthetic studies in agrochemicals and chemical transformation of terpenes". Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 1989. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/3320.

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Vasconcelos, SebastiÃo Junior Teixeira. "Catalysts from hydrotalcite dopped with copper in chemical transformation of glycerol". Universidade Federal do CearÃ, 2014. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=14604.

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Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico
The hydrotalcites are a class of layered double hydroxides with important physical and chemical properties. The use of this class of compounds in catalysis of specific reactions also requires many studies. The literature has exploited these materials in catalytic reactions in liquid phase with glycerol, particularly in hydrogenolysis reactions. The gas phase reactions with glycerol usually make use of acid catalysts. Thus, both the liquid phase reactions involving catalysts derived from hydrotalcite-like gas phase reactions involving basic catalysts require further study. We developed a study to elucidating the combined effects of basic catalytic sites (MgO and amorphous aluminum oxide) and dehydrogenation (derived from copper oxides) in the hydrogenolysis reaction. The materials used were derived from hydrotalcite oxides, and oxides derivatives containing in its composition 2.5% copper (molar ratio) in relation to the metal network hydrotalcite (Mg and Al). The results obtained for the gas phase show an interrelationship between the sites and the major products of the reaction, acetol and acrolein. Was determined conditions under which one or another product is more favored, with conversions that can reach over 90% and selectivities that exceed 99%. In the liquid phase this interrelationship is more difficult to be demonstrated, given the complications arising from the greater contact time between catalyst and reactants to the point of the major products at the reaction gas phase includes both as reaction intermediates in the liquid phase. In the liquid phase, the predominant carbon chain compounds of higher alcohol and ester functional groups, cyclic compounds but also from various functional groups.
As hidrotalcitas sÃo uma classe de hidrÃxidos duplos lamelares com importantes propriedades fÃsico-quÃmicas. O emprego desta classe de compostos na catÃlise de reaÃÃes especÃficas requer, ainda, muitos estudos. A literatura tem explorado estes materiais na catÃlise das reaÃÃes com glicerol em fase lÃquida, principalmente, em reaÃÃes de hidrogenÃlise. As reaÃÃes em fase gasosa com glicerol normalmente fazem uso de catalisadores Ãcidos, de modo. Deste modo, tanto as reaÃÃes em fase lÃquida envolvendo catalisadores derivados da hidrotalcita como reaÃÃes em fase gasosa envolvendo catalisadores bÃsicos requerem maiores estudos. Desenvolveu-se um estudo com vistas a elucidaÃÃo dos efeitos combinados de sÃtios catalÃticos bÃsicos (MgO e Ãxidos de alumÃnio amorfo) e desidrogenante (Ãxidos derivados do cobre) na reaÃÃo de hidrogenÃlise. Os materiais empregados foram Ãxidos derivados da hidrotalcita, e Ãxidos derivados contendo em sua composiÃÃo 2,5% cobre (proporÃÃo molar) em relaÃÃo aos metais da rede hidrotalcita (Mg e Al). Os resultados obtidos para a fase gasosa evidenciam uma inter-relaÃÃo entre os sÃtios e os produtos majoritÃrios da reaÃÃo, acetol e acroleina. Determinou-se condiÃÃes em que um ou outro produto Ã mais favorecido, com conversÃes que podem chegar a mais de 90% e seletividades que superam 99%. Em fase lÃquida esta inter-relaÃÃo Ã mais difÃcil de ser evidenciada, dadas as complicaÃÃes originadas pelo maior tempo de contato entre catalisador e reagentes a tal ponto dos produtos majoritÃrios verificados na reaÃÃo fase gasosa figurarem como intermediÃrios da reaÃÃo em fase lÃquida. Na fase lÃquida, predominam compostos de maior cadeia carbÃnica dos grupos funcionais Ãlcool e Ãster, mas tambÃm compostos cÃclicos de grupos funcionais diversos.

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Lucius, Ruth A. "Assessing Corn Quality And Transformation During Nixtamalization: A Physico-Chemical Approach". The Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=osu1231442056.

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Lucius, Ruth A. "Assessing corn quality and transformation during nixtamalization a physico-chemical approach /". Columbus, Ohio : Ohio State University, 2008. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1231442056.

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Singha, Rabindranath. "Chemical transformation of carbocyclic compounds and development of novel reaction protocols". Thesis, University of North Bengal, 2021. http://ir.nbu.ac.in/handle/123456789/4326.

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Chakraborty, Prasanta. "Chemical transformation of carbocyclic compounds and screening for their biological activity". Thesis, University of North Bengal, 2011. http://hdl.handle.net/123456789/1387.

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9

Reddy, T. I. "Synthesis and reactivity of push-pull ethylene systems; new zeolite catalyzed chemical transformations". Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 1992. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/3913.

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Massam, Alexandra. "A kinetic model for the transformation of phenol by peroxidase". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape8/PQDD_0008/MQ50641.pdf.

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11

Stark, I. "An atom-probe study of the chemical redistribution accompanying phase tranformations in steels". Thesis, University of Oxford, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.253284.

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Reddy, K. V. "A) Nitrothioacetamides: synthesis and chemical transformations; B) Study of some weak interactions of the thiocarbonyl group". Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 1992. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/3912.

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13

Kang, Shin-Gyoo. "Fundamental studies of mineral matter transformation during pulverized coal combustion : residual ash formation". Thesis, Massachusetts Institute of Technology, 1991. http://hdl.handle.net/1721.1/13746.

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Singer, Jared Wesley. "Formation and Transformation of Amorphous Calcium-Magnesium Carbonates in Synthetic Seawater". Thesis, Alfred University, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10184519.

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The aqueous chemistry, precipitation, and crystallization of metal-carbonates comprises a vast field of research that underlies the urgency of CO₂ sequestration, ocean-acidification, and biomineralization. The results of recent experimental and computational studies suggest that amorphous calcium and magnesium carbonates are precipitated from supersaturated aqueous conditions by non-classical aggregation of ion pairs, dimers, dynamically-ordered-liquid-likeoxypolymers (DOLLOPS), and prenucleation clusters (PNCs). We present the first high field (20 T) ⁴³Ca and ²⁵Mg NMR studies of amorphous calcium-magnesium carbonates (ACC, ACMC, AMC) materials. Direct integration of computational techniques with experimental NMR provides a novel step forward toward multi-scale integration of computational and experimental techniques. Supporting information is derived from X-ray diffraction (XRD), thermogravimetric/differential thermal analysis (TGA-DTA), and scanning electron microscopy—energy dispersive spectroscopy (SEM-EDS) and provides important comparison to the bulk structures and composition.

High field NMR of amorphous carbonates demonstrates that amorphous carbonates contain various types of local disorder, but does not corroborate the theory of polyamorphism nor nano scale phase separations postulated by other workers. Carbon (¹³C) NMR of ¹³Cenriched materials indicates a degree of Ca-Mg solid solution in ACMCs, as ACMC ¹³C resonances cannot be adequately reconstructed from the pure ACC and AMC ¹³C resonances. However, with increasing Mg-content (and therefore H₂O content) ¹³C NMR resonances are strongly influenced by water-carbonate hydrogen bonding, shifting to lower resonance frequency and broadening. The ¹³C-NMR are well-fit with single Gaussian distributions, suggesting that two-phase models of ACMCs are not required to explain our ¹³C NMR observations. Protoncarbon cross polarization indicates that there is a H population proximal to carbonate groups for all amorphous phases. ⁴³Ca NMR yields line shapes that span the resonance frequency range of all known crystalline calcium carbonate polymorphs and is well fit with a single Gaussian distributions. ⁴³Ca NMR does not support a theory of polyamorphisms, but rather suggests an unstructured, continuous distribution of local environments that is unlike any specific crystalline phase. The mean ⁴³Ca chemical shifts vary 0.77 ppm from compositions x = 0 to 0.5 [x = Mg/(Mg + Ca)], demonstrating that Mg²⁺ has very little influence on the molecular-scale ⁴³Ca environment in ACMCs. Through integration of quantum mechanical calculations, classical MD, and NMR we ascertain a maximum mean Ca-O bond distance in our ACCs/ACMCs of 2.45 ± 1 Å that is independent of composition. Unlike the indistinguishable local calcium environments, ²⁵Mg NMR of amorphous material gives evidence for several distinct overlapping quadrupolar line shapes. These sites do not generate NMR resonances that are perfect matches for known crystalline polymorphs of magnesian carbonates and extend toward lower resonance frequencies far beyond the range of known equilibrium analogs. By comparison to the range of reference phases, the low frequency singularities of ACMC-AMC resonances are consistent with some population of Mg-O bond distances greater than 2.10 Å and/or some fraction of sites with high coordination numbers (up to 8). The local Mg environment of a protodolomite crystallization [x = Mg/(Mg + Ca) = 0.6] exhibits ²⁵Mg NMR parameters most similar to the asymmetric Mg²⁺ coordination environment of lansfordite [Mg(CO₃)2(H₂O)₄]^2– or huntite. Although H-C cross polarization indicates no H-bonding with carbonate the XRD gives not longrange indications of huntite. The large effective radius of strongly hydrated Mg in the protodolomite likely provides a driving force for cation ordering in dolomite.

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De, Luca Gino. "Theory and simulation of microstructure transformation in cholesteric liquid crystalline materials : applications to biological fibrous composites". Thesis, McGill University, 2002. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=79225.

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Current advanced engineering composites suffer from high-cost of manufacturing as well as design and processing weaknesses. On the other hand, nature produces high-performance composites under benign conditions using simple constituents. Hence, it seems that imitating nature constitutes the future of material science. This thesis attempts to answer some of the basic questions concerning the formation of biological fibrous composites. Microstructural studies of these materials have revealed that they exhibit a common architecture known as twisted plywood. This architecture results from the passage of the matrix into a cholesteric liquid crystalline phase during the development of the composite. The main objectives of this work are: to develop a mathematical model based on the well-established liquid crystalline theory of Landau-de Gennes, to describe the formation process of the twisted plywood architecture; to solve the set of governing partial differential equations, to use the theoretical and computational results obtained to provide a picture of the structure evolution and its kinetics.

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Gao, Wenyang. "Metal-Organic Frameworks as Potential Platforms for Carbon Dioxide Capture and Chemical Transformation". Scholar Commons, 2016. http://scholarcommons.usf.edu/etd/6503.

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The anthropogenic carbon dioxide (CO2) emission into the atmosphere, mainly through the combustion of fossil fuels, has resulted in a balance disturbance of the carbon cycle. Overwhelming scientific evidence proves that the escalating level of atmospheric CO2 is deemed as the main culprit for global warming and climate change. It is thus imperative to develop viable CO2 capture and sequestration (CCS) technologies to reduce CO2 emissions, which is also essential to avoid the potential devastating effects in future. The drawbacks of energy-cost, corrosion and inefficiency for amine-based wet-scrubbing systems which are currently used in industry, have prompted the exploration of alternative approaches for CCS. Extensive efforts have been dedicated to the development of functional porous materials, such as activated carbons, zeolites, porous organic polymers, and metal-organic frameworks (MOFs) to capture CO2. However, these adsorbents are limited by either poor selectivity for CO2 separation from gas mixtures or low CO2 adsorption capacity. Therefore, it is still highly demanding to design next-generation adsorbent materials fulfilling the requirements of high CO2 selectivity and enough CO2 capacity, as well as high water/moisture stability under practical conditions. Metal-organic frameworks (MOFs) have been positioned at the forefront of this area as a promising type of candidate amongst various porous materials. This is triggered by the modularity and functionality of pore size, pore walls and inner surface of MOFs by use of crystal engineering approaches. In this work, several effective strategies, such as incorporating 1,2,3-triazole groups as moderate Lewis base centers into MOFs and employing flexible azamacrocycle-based ligands to build MOFs, demonstrate to be promising ways to enhance CO2 uptake capacity and CO2 separation ability of porous MOFs. It is revealed through in-depth studies on counter-intuitive experimental observations that the local electric field favours more than the richness of exposed nitrogen atoms for the interactions between MOFs and CO2 molecules, which provides a new perspective for future design of new MOFs and other types of porous materials for CO2 capture. Meanwhile, to address the water/moisture stability issue of MOFs, remote stabilization of copper paddlewheel clusters is achieved by strengthening the bonding between organic ligands and triangular inorganic copper trimers, which in turn enhances the stability of the whole MOF network and provides a better understanding of the mechanism promoting prospective suitable MOFs with enhanced water stability. In contrast with CO2 capture by sorbent materials, the chemical transformation of the captured CO2 into value-added products represents an alternative which is attractive and sustainable, and has been of escalating interest. The nanospace within MOFs not only provides the inner porosity for CO2 capture, but also engenders accessible room for substrate molecules for catalytic purpose. It is demonstrated that high catalytic efficiency for chemical fixation of CO2 into cyclic carbonates under ambient conditions is achieved on MOF-based nanoreactors featuring a high-density of well-oriented Lewis active sites. Furthermore, described for the first time is that CO2 can be successfully inserted into aryl C-H bonds of a MOF to generate carboxylate groups. This proof-of-concept study contributes a different perspective to the current landscape of CO2 capture and transformation. In closing, the overarching goal of this work is not only to seek efficient MOF adsorbents for CO2 capture, but also to present a new yet attractive scenario of CO2 utilization on MOF platforms.

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Villa, Adam Daniel. "Lean transformation methodology and implementation in biopharmaceutical operations". Thesis, Massachusetts Institute of Technology, 2008. http://hdl.handle.net/1721.1/44322.

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Thesis (M.B.A.)--Massachusetts Institute of Technology, Sloan School of Management; and, (S.M.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering; in conjunction with the Leaders for Manufacturing Program at MIT, 2008.
Includes bibliographical references (p. 77-78).
Amgen's Operations division is responsible for the production, release and distribution of commercial and clinical products. Due to industry consolidation, impending competition and revenue impacts, Amgen is facing the need to rapidly improve the Operations division and align different manufacturing sites. In order to achieve these goals, the Operations Improvement group is leading an initiative to bring about a lean transformation of Amgen's operations.This thesis analyzes the initial operational excellence efforts underway within Amgen Operations. The analysis includes an overview of the process by which the continuous improvement methodology and strategy were constructed, the creation of a training curriculum and the initial implementation of the continuous improvement methodology at specific manufacturing sites. In addition, the thesis explores the environment in which this program operates and the cultural and business drivers that support and detract from the efforts.The following conclusions were developed as a result of the analysis of the lean transformation efforts at Amgen. First, company and industry specific nomenclature is essential to make lean principles contextually relevant for the biopharmaceutical industry. Additionally, relevant metrics are needed to facilitate multi-site alignment and drive the desired behavior. Finally, continuous improvement efforts can effectively leverage a science-based culture by applying it to a new business context.
by Adam Daniel Villa.
S.M.
M.B.A.

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18

Röger, Hans Peter. "Application of the transformation of 1,2,4-Trimethylbenzene to monitor the chemical vapour deposition of Tetraethoxysilane over ZSM-5". Doctoral thesis, University of Cape Town, 1998. http://hdl.handle.net/11427/19813.

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The present work reports an improved chemical vapour deposition (CVD) technique using low temperature, tetraethoxysilane (TEOS) and repeated CVD-calcination cycles. This results in a better control of the external surface activity and the pore mouth size of ZSM-5. In search for effective characterisation tools and a model reaction which involves molecules which are critical in size relative to the size of the ZSM-5 channels, the transformation of 1,2,4-trimethylbenzene (1,2,4-TMB) was investigated with respect to the reaction network, the role of the micropore space and the response to CVD treatments and Silicalite I coating. A generalised interpretation of the effect of modifications of the external surface activity and the pore mouth size on activity and shape selectivity of zeolites is proposed.

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Kasap, Hatice. "Carbon nitride for solar H2 production coupled to organic chemical transformations". Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/289454.

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Artificial photosynthesis utilises solar-light for clean fuel H2 production and is emerging as a potential solution for renewable energy generation. Photocatalytic systems that combine a light harvester and catalysts in one-pot reactor are promising strategies towards this direction. Yet, most of the reported systems function by consuming excess amount of expensive sacrificial reagents, preventing commercial development. In this thesis, carbon nitrides (CNx) have been selected as non-toxic, stable and low-cost photocatalysts. CNx are first introduced as efficient light harvesters, to couple alcohol oxidation with proton reduction, in the presence of a Ni-based molecular catalyst. This system operated in a single compartment while the oxidation and reduction products were collected in the solution and gaseous phases, respectively, demonstrating a closed redox system. In the presence of an organic substrate and absence of a proton reduction catalyst, photoexcited CNx was found to accumulate long-lived "trapped-electrons", which enables decoupling oxidation and reduction reactions temporarily and spatially. This allows solar H2 generation in the dark, following light exposure, replication light and dark cycle of natural photosynthesis in an artificial set-up. The stability of the designed system was found to be limited by the Ni-based molecular catalyst, and the spectroscopic studies revealed electron transfer from CNx to catalyst as the kinetic bottleneck. Graphene based conductive scaffolds were introduced to the CNx-Ni system, to accelerate the rate of electron transfer from CNx to the Ni catalyst. Time-resolved spectroscopic techniques revealed that introducing these conductive binders enabled better electronic communication between CNx and Ni, resulting in significantly enhanced photocatalytic activity. To improve the solar-light utilisation and the photocatalytic performance of bulk CNx, a straightforward ultra-sonication approach was introduced. This pre-treatment was found to break aggregates of bulk CNx, and the resulting activated CNx had significantly improved activity. The activated CNx showed record activities per gram of the material used, for H2 evolution with a molecular Ni catalyst. The use of abundant waste sources instead of organic substrates was investigated in the presence of activated CNx. The system demonstrated to photoreform purified and raw lignocellulose samples into H2 in the presence of various H2 evolution catalysts over a wide range of pH.

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Kumar, Priyank Vijaya. "Enhanced electrical, optical and chemical properties of graphene oxide through a novel phase transformation". Thesis, Massachusetts Institute of Technology, 2015. http://hdl.handle.net/1721.1/98736.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2015.
Cataloged from PDF version of thesis.
Includes bibliographical references (pages 86-98).
Graphene oxide (GO) is a versatile, solution-processable candidate material for next-generation, large-area, ultrathin electronics, optoelectronics, energy conversion and storage technologies. GO is an atom-thick sheet of carbon functionalized with several oxygen-containing groups dominated by the epoxy and hydroxyl functional groups on the basal plane, with carboxyls and lactols at the sheet edges. It is well known that reduction of GO at temperatures > 150°C leads to the removal of oxygen atoms from the carbon plane, leading to the formation of reduced GO (rGO) structures. Although GO has been utilized for multiple applications in the last decade, our understanding of the structure-property relationships at the atomic-level has still been lacking owing to the amorphous nature and chemical inhomogeneity of GO, which has in turn limited our ability to design and tailor GO nanostructures for high-performance applications. In particular, the material's structure and its structural evolution at mild annealing temperatures (< 1000°C) has been largely unexplored. In this thesis, we use a combination of first-principles computations, classical molecular dynamics simulations based on reactive force fields and experiments to model realistic GO structures and develop a detailed understanding of the relationship between the carbon-oxygen framework and the sheet properties, at the atomic level. Based on our understanding, we demonstrate a new phase transformation in GO sheets at mild annealing temperatures (50-80°C), where the oxygen content is preserved and as-synthesized GO structures undergo a phase separation into prominent oxidized and graphitic domains facilitated by oxygen diffusion. Consequently, as-synthesized GO that absorbs mainly in the ultraviolet region becomes strongly absorbing in the visible region, photoluminescence is blue shifted and electronic conductivity increases by up to four orders of magnitude. We then use this novel phase transformation to improve two sets of applications. 1) We demonstrate that cell capture devices making use of phase transformed-GO substrates have higher capture efficiencies compared to devices making use of as-synthesized GO substrates. 2) We show that the reduction of phase transformed-GO leads to better electrical properties of rGO thin films. Our results fill an important gap and establish a complete theory for structural evolution of GO over the entire range of temperatures, i.e. from room temperature to ~1000°C. Taken together, this structural transition in GO enables us to predict and control the sheet properties in new ways, as opposed to reduction, which is till date the only handle to control the structure of GO. This could potentially open the door for completely new applications or for enhancing the performance of existing applications based on GO.
by Priyank Vijaya Kumar.
Ph. D.

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Chinalia, Fabio Alexandre. "Biological and chemical monitoring of the transformation of recalcitrant organic compounds in river sediment". Thesis, University of Aberdeen, 2002. http://digitool.abdn.ac.uk/R?func=search-advanced-go&find_code1=WSN&request1=AAIU153937.

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This thesis reports on the degradation of two different models of organic pollutants in two contrasting Scottish river sediments. The first type of sediment (sediment 1) was collected close to an urban area with high percentage of organic matter content (1.3%). The second type of sediment (sediment 2) was collected from a pristine area and was less organic (0.2%). As organic pollutant model, radiolabelled (14C) 2,4-Dichlorophenoxyacetic acid (Acid-ring-UL-14C) and Naphthalene (Naphthalene-1-14C) were amended to individual microcosms (50g of sediment and 50ml of river water) at different concentrations (0.5, 5.0 and 50 mg per microcosm). Degradation was assessed by emission of 14CO2 during a period of 40 and 124 days for 2,4-D and Naphthalene, respectively. 2,4-D was mostly degraded between 20-35 days, and degradation rates (5 to 750 mgd-1) were proportional to initial concentrations. Almost 25% of applied Naphthalene was degraded by 40 days, at different degradation rates (2.7 to 405 mgd-1) according to sediment type. Assessment of the impact of 2,4-D and Naphthalene on the sediment microbial community was made using Biolog, DGGE and PLFA analysis to provide for a comparative physiological, molecular and chemotaxonomic assessment, respectively. These analyses linked differences in the rates and extents of 2,4-D degradation to differences in composition of the microbial communities. To assess the impact of 2,4-D, DGGE-profiling was used and show genetic changes were more significant in sediment 2 microcosms than sediment 1. Biolog suggested differences in the microbial structure of both sediments, but PLFA demonstrates that sediment 1 treatments were more affected by 2,4-D amendments than sediment 2. The extent of Naphthalene biodegradation was restricted by bioavailability, sediment type and volatilisation.

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Jayarathne, Ayomi L. "Transformation of physical and chemical properties of metals built-up on urban road surfaces". Thesis, Queensland University of Technology, 2018. https://eprints.qut.edu.au/122560/1/Ayomi_Jayarathne_Thesis.pdf.

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This project was a step forward in developing new knowledge relating to the influence of transformations that metals undergo during dry weather periods whilst they are deposited on urban road surfaces, on stormwater quality. Further, a new risk assessment method was proposed based on the transformation characteristics of metals. The generic outcomes of this study are expected to contribute to the implementation of appropriate stormwater pollution mitigation strategies to enhance stormwater reuse.

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Garamendi-Colos, Virginia, Mercedes Cano-Lazarte, Nestor Mamani-Macedo, Carlos Raymundo i Francisco Dominguez. "Agile Inventory Management Model Under a Digital Transformation Approach for Stockout Reduction in Chemical Industry’s MSE". Springer, 2020. http://hdl.handle.net/10757/656371.

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El texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado.
Through digital transformation, company processes that are, or could be, conducted manually are reduced; moreover, human tasks are automated when software-based processes are established. This paper analyzes the adoption of a digital transformation tool to manage inventory through the application of agile models, such as Just-In-Time, and the use of Enterprise Resource Planning (ERP), employing the Deming cycle method, as several unclear empiric processes exist for managing inventory and purchases. It also upholds that as defined processes are established and the companies exert higher control over inventory turnover and outflows, they could apply methods, such as demand forecasting, to avoid stockout, supply shortage, and inventory loss.

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Gonzalez, Richard. "Biocatalytic transformation of steroids using solvent-enhanced Beauveria bassiana". Diss., University of Iowa, 2015. https://ir.uiowa.edu/etd/1610.

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This dissertation describes efforts to improve the oxidative capacity of n-alkane- induced Beauveria bassiana; a fungus and a versatile whole cell biocatalyst used in the biotransformation of steroids. n-Hexadecane was used as the carbon source during the growth of B. bassiana, presumably to induce the expression of oxidative enzymes, thus enhancing the oxidation of unactivated carbons. Dehydroepiandrosterone (DHEA) is an essential endogenous male-hormone and serves as a metabolic intermediate in the production of more potent androgens. Using DHEA as a substrate also provides the opportunity to study the hydroxylation of an unfunctionalized carbon, an attractive reaction that produces valuable intermediates for chemical synthesis. Results showed that exposing and inducing cells in n-hexadecane improves the synthesis of 11α-hydroxy derivatives. Reactions were carried out with cells grown on n-hexadecane, resulting in 65 ± 6.3 % conversion of DHEA to androstenediol (40.3% mM) and 3β,11∝,17β- trihydroxyandrost-5-ene (22.8% mM), as determined by HPLC, NMR and LCMS analyses. However, experiments with non-induced cells resulted in a poor substrate conversion (17%). To extend use of B. bassiana to pharmaceutical applications, it was necessary to optimize reaction conditions such as biocatalyst preparation, substrate concentration, agitation reaction temperature and pH. Higher substrate conversion, selectivity and yield of desired product were achieved with the reactor arrangement of “Resting Cells”. The apparent rate of reaction fits a Michaelis-Menten kinetic model with a maximum reaction rate of 4.45 mM/day, revealing that the transformation of intermediate androstenediol to desired 3β,11∝,17β-trihydroxyandrost-5-ene is the limiting step in the reaction. Interestingly, when a diluted amount of substrate was used, a higher yield of 11∞-hydroxy steroid was achieved. Also, reactions at 26°C with pH ranges between 6.0 and 7.0, resulted in the highest conversion (70%) and the higher product yield (45.8%). The maximum conversion of DHEA (71%) was achieved in experiments with high biomass loading, and the increment of desired product yield (11∝-hydroxy) was directly proportional to the amount of biomass used. Moreover, a high VMax/KM value was achieved with high biomass yields. Interestingly, the changes in biomass yield did not have a considerable effect on reaction selectivity. The main drawbacks of biocatalysis for production of steroids were addressed and approaches to minimize the drawbacks have been presented. The production of desired product (11∝-DHEA) was significantly improved using cells previously adapted to n-hexadecane.

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25

Savage, Nicholas Henry. "Studies of the chemical transformation of atmospheric nitrogen and sulphur compounds by comparing data with models". Thesis, University of East Anglia, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302208.

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Dzyazko, Yu S., E. V. Mokrousova, Yu M. Volfkovich, V. E. Sosenkin i N. F. Nikolskaya. "Labile collagen matrix: transformation of hierarchical structure at nano- and micro-levels influenced by chemical treatment". Thesis, Видавництво СумДУ, 2011. http://essuir.sumdu.edu.ua/handle/123456789/20527.

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Porous structure both of natural skin and collagen matrix obtained by chemical treatment of the skin with alkaline and acidic solutions, tannage with a Cr3+-containing solution, vegetable retannage and modification with bentonite was researched using scanning and transmission electron microscopy as well as standard contact porometry. Each stripe of porogrammes has been related to elements of multilevel structure. The pores were recognized using octane as a working liquid, the results obtained by this manner were used to determine loosening-compaction and ordering-disordering at each level of the structure, which includes nanosized macromolecules, microfibrils, fibrils and primary fibres of micron size. The measurements performed in aqueous media allowed us to determine hydrophilic pores and estimate their functions, secondary fibres have been also found by this manner. As for initial skin, porometric measurements diagnosed also non-collagen hydrophobic and hydrophilic inclusions, which form their own structure between microfibrils, fibrils, primary and secondary fibres of the matrix. The structure due to these inclusions is similar to that for collagen macromolecules. Microfibrils and fibrils have been found to form both ordered and disordered structures. Contribution of porosity of each organization level into the total porosity has been estimated, changes of collagen structure caused by chemical treatment and modification of inorganic ion-exchanger have been analyzed. Recommendation dealt to obtaining of materials for sorption and membrane separation have been given. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/20527

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27

Busireddy, Bhargavi. "Study of Mercury Transformation with Chlorinated Species under Homogeneous and Heterogeneous Conditions". University of Dayton / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=dayton1299087195.

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Shiraiwa, Manabu [Verfasser]. "Kinetic modeling and experiments on gas uptake and chemical transformation of organic aerosol in the atmosphere / Manabu Shiraiwa". Mainz : Universitätsbibliothek Mainz, 2011. http://d-nb.info/1025263596/34.

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ALMEIDA, CIBELE MARIA STIVANIN DE. "STUDIES ON THE ORIGIN AND TRANSFORMATION OF SELENIUM AND ITS CHEMICAL SPECIES ALONG THE PROCESS OF PETROLEUM REFINING". PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO, 2008. http://www.maxwell.vrac.puc-rio.br/Busca_etds.php?strSecao=resultado&nrSeq=12188@1.

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PETRÓLEO BRASILEIRO S. A.
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO
Diferentes métodos espectrométricos de análise, incluindo ICP OES, ICP-DRCMS e Q-ICPMS com técnicas hifenadas (geração de hidreto, vaporização eletrotérmica ou cromatografia de íons), foram aplicados na caracterização química de 16 óleos e 41 amostras de efluentes aquosos de uma refinaria de petróleo. O objetivo específico deste estudo foi o de entender o comportamento do selênio (Se) e de suas espécies químicas ao longo do processo de geração e tratamento dos efluentes desta unidade industrial. A caracterização química multielementar das amostras por ICP-MS revelou uma composição muito complexa da maioria deles, com altas salinidades e potenciais interferentes espectrais e não espectrais presentes. Por isso, foi necessária uma reavaliação crítica das técnicas analíticas para a determinação de Se e de suas espécies. As técnicas de ICP-DRC-MS, utilizando CH4 como gás de reação, e de ETVICPMS mostraram o seus potencial para a determinação de Se com melhores limites de detecção (cerca de 0,05 ug L-1 para ambas), mas também as suas limitações na análise de efluentes com altas salinidades. Nas 16 amostras de petróleo analisadas, verificou-se uma grande variabilidade nas concentrações de Se total, cobrindo uma faixa de < 10 ug kg-1 até 960 ug kg- 1, a qual poderia explicar também a carga muito variável deste elemento nos efluentes das diferentes unidades de tratamento. As maiores concentrações de Se total foram encontradas nas águas ácidas, com concentrações de até 1714 ug L-1. Confirmou-se a predominância de SeCN - na maioria das amostras analisadas, mas observaram-se também outras espécies com tempos de retenção diferentes das espécies Se(IV), Se(VI) e SeCN-, especialmente nos efluentes da estação de tratamento de despejos industrais (E.T.D.I.). Em amostras ácidas, identificou-se Se coloidal (Seº) formado pela decomposição de SeCN-, ou de outras espécies pouco estáveis nestas condições. Experiências de bancada com soluções de SeCN- apoiaram esta hipótese. Foi constatada, que o perfil de especiação de amostras coletadas num mesmo local de processamento, mas em épocas diferentes, pode variar significativamente, o que torna difícil a comparação de dados obtidos neste trabalho com os de outros autores.
Different spectrometric methods of analysis, including ICP OES, ICP-DRC-MS and Q-ICP-MS, the latter hyphenated to hydride generation, eletrothermal vaporization or ion chromatography have been appliesd to the chemical characterization of 16 crude oils and 41 effluents samples from a petroleum refinery. The specific objective of this study was to get information on the behavior of selenium (Se) and its species along the different processes of generation and treatment of the effluents.Multielemental characterization of effluents by ICP-MS revealed a complex composition of most of them, with high salinity and potential spectral and non spectral interferents present. For this reason, a critical reassessment of the analytical techniques for the determination of total Se and its species was necessary. DRC-ICP-MS and ETV-ICPMS, using CH4 as cell reaction gas, showed their potential for the determination of Se with better detection limits (about 0,05 ug L-1), but also their limitations for the analysis of effluents with high salinity. A large variability in the concentration of Se was observed in the 16 analysed crude oil samples (< 10 ug kg-1 Se until up to 960 ug kg-1), which may explain also the varying concentrations measured in the effluents. Highest concentrations of selenium were measured in samples from the treatment unit for acid waters (up to 1.714 ug L-1). The predominance of selenocyanate (SeCN-1) was confirmed in most of the effluent samples analysed, but also several other species with retention times different from Se(IV), Se(VI) e SeCN - were observed, especially in samples from the treatment plant. Colloidal Se (Seº) was identified in acid waters, probable formed by decomposition of SeCN - or other unstable species under these conditions. Laboratory experiments with selenocyanate solutions confirmed this hypothesis. The speciation profile of samples collected at the same point, but at different time intervals, showed significant variations, not allowing easy comparison of the results obtained in this work with those of other authors.

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30

Bowers, Gregory Arland. "Chemical Applications in Techniques of Emerging Significance: Nanoparticle Transformation in Mitochondria and Relative Tautomer Populations in Cellular Automata". Wright State University / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=wright1516085869626903.

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Pannier, Andy Joseph. "Reductive transformation of 2,4,6-Trinitrotoluene by Yarrowia lipolytica AN-L15 under conditions of different initial pH of the culture medium or in the presence of ferrihydrite". Thesis, Montana State University, 2009. http://etd.lib.montana.edu/etd/2009/pannier/PannierA0509.pdf.

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Batch and column studies were conducted to examine the difference in the transformation pathways of 2,4,6-trinitrotoluene (TNT) reduction by a hemiascomycetous yeast (Yarrowia lipolytica AN-L15) under conditions of different initial pH of the culture medium or in the presence or absence of ferrihydrite. Using high performance liquid chromatography (HPLC), it was observed that Y. lipolytica AN-L15 was able to transform TNT at three different initial proton concentrations of the culture medium: pH 7.0, pH 6.5, and pH 4.5. In the presence of TNT, Y. lipolytica AN-L15 showed preferential growth (ODâ‚†â‚€â‚€) at the lower initial pH of 4.5. The increased growth (ODâ‚†â‚€â‚€) resulted in increased reduction of TNT-metabolites in the culture medium with an initial pH of 4.5, as compared to, the culture medium with an initial pH of 6.5 or the culture medium with an initial pH of 7.0. TNT transformation via aromatic ring reduction was the major transformation pathway observed, with the major metabolite being 3-HÌ„ -TNT. 4-hydroxylaminodinitrotoluene (4-HADNT) was the major metabolite of the nitro-group reduction pathway. In the presence of ferrihydrite at a pH of 7.0, the transformation of TNT by Y. lipolytica AN-L15 showed a change in the transformation pathway. Nitro-group reduction was the major pathway of TNT transformation in the presence of ferrihydrite with 4-HADNT and 2-aminodinitrotoluene (4-ADNT) being the major metabolites formed. The time it took to reduce TNT was longer and the concentrations of TNT-metabolites were lower in the presence of ferrihydrite than in its absence. This may have been due to competition for available electrons between TNT and TNT-metabolites and Fe(III). It is also possible that some of the intermediate products of TNT transformation were oxidized back to TNT-metabolites by Fe(III) resulting in lower concentrations of TNT-metabolites and increased concentrations of Fe(II). This study demonstrates the complexity of the interactions of various environmental parameters, under controlled laboratory conditions, in the transformation of TNT by Y. lipolytica AN-L15.

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32

Hoffman, Andrew J. 1991. "The environmental transformation of American industry : an institutional account of organizational evolution in the chemical and petroleum industries, (1960-1993)". Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/11744.

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Sierra-Irizarry, Eddie A. "Processing of polypropylene by melt transformation coextrusion process, study of flow birefringence, using an internally cooled die". Ohio : Ohio University, 1987. http://www.ohiolink.edu/etd/view.cgi?ohiou1183061054.

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Yan, Kai [Verfasser]. "Transformation of biogenic carbohydrates into levulinic acid and further hydrogenation using supported nanoparticle catalysts synthesized by chemical fluid deposition / Kai Yan". Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2011. http://d-nb.info/1018171967/34.

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35

Heidarian, Höckerfelt Mina. "On the chemical and processing stability of pharmaceutical solids : Solid form dependent water presenting capacity and process induced solid form transformation". Doctoral thesis, Uppsala universitet, Institutionen för farmaci, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-261785.

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There is a need for improving our knowledge and understanding about formation mechanisms and nature of amorphous state in order to prevent the unintended presence of disorder in solid pharmaceutical products and reduce the related stability issues. The suggested theory that water binding capacity of amorphous cellulose affects the chemical stability of hydrolysis sensitive drugs in formulations with cellulose based excipients needs a clarification and water-cellulose interaction profiles need to be examined. This thesis has addressed these questions. Chemical, mechanical and thermal methods have been used to create partially or predominantly amorphous solids. Mechanisms and the pathways for transformation to amorphous phase and the characteristic qualities of this phase is studied in order to give some tools to predict, to control or prevent the creation of disorder in a crystalline structure. The water interaction with amorphous pharmaceutical materials has been studied to improve stability of hydrolysis sensitive drugs. The transition to amorphous state during handling of pharmaceutical material, referred to as mechanical activation in processes like blending, mixing and compression is substantially a consequence of vitrification. The process is described as creation of hot spots where friction caused by particle sliding raise the temperature above the melting point of the material. The fast cooling process promotes creation of a local disordered molecular arrangement. It is possible to decrease the degree of amorphisation and undesired stability problems by reducing the friction and inhibit the creation of crystal defects during processing. The glass-forming propensity is an inherent material characteristic related to molecular size and structure and is not process dependent. Molecules with a couple of aromatic rings are often poor glass-formers. Less symmetrical, branched molecular structures with presence of electronegative atoms are more readily transformed to and exist in amorphous state when handled and stored at temperatures below their glass transition temperature. The interaction profile of cellulose with water is strongly dependent on solid state structure of cellulose. Crystallinity is the key parameter in water presenting capacity of cellulose. Amorphous regions have a capacity to bind the water and decrease water mobility and in that way reduce cellulose water presenting capacity despite higher moisture content in partially amorphous cellulose compared to crystalline cellulose. The fact that higher amorphous content decreases cellulose water presenting capacity is a promising lead to improve stability of hydrolysis sensitive drugs in compositions with cellulose. This knowledge could be applicable to other pharmaceutical materials as the differences between crystalline and amorphous states of material are generally the same for different kind of materials.

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36

Burtin, Pierre. "Transformation des alumines de transition en alumine alpha. Influence d'éléments étrangers sur la stabilité des alumines". Phd thesis, Ecole Nationale Supérieure des Mines de Saint-Etienne, 1985. http://tel.archives-ouvertes.fr/tel-00845793.

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Les oxydes et hydroxydes d'aluminium sont des produits chimiques très répandus industriellement. La principale utilisation des alumines est la production de l'aluminium, mais elles sont également très employées dans l'industrie des abrasifs, des céramiques et des matériaux réfractaires. De même parmi les oxydes métalliques utilisés dans les processus catalytiques, l'alumine est l'un des plus employés. Elle peut être utilisée comme catalyseur intrinsèque, ou comme l'un des éléments d'un catalyseur multicomposant ou encore comme support d'un catalyseur métallique. En tant que support de catalyseur, une des applications de l'alumine est l'épuration des gaz d'échappement des véhicules automobiles rendue obligatoire depuis quelques années dans certains pays (1974 pour les U.S.A. et le Japon), et qui le deviendra également dans certains pays de la Communauté Européenne au cours des prochaines années (vers 1989 en Allemagne) Les normes ainsi imposées pour la composition des effluents gazeux rejetés par les moteurs et leur teneur en composés nocifs nécessitent de la part du catalyseur une bonne efficacité. D'autre part le support du catalyseur est caractérisé par la nature du produit, sa résistance mécanique, sa texture et sa stabilité. Toutes ces propriétés doivent être conservées dans les conditions d'utilisation. L'épuration des gaz d'échappement demande donc un système catalytique très performant, notamment pour les propriétés mécaniques et surtout pour la résistance à l'attrition. Et ces propriétés ne doivent pas être affectées aux hautes températures (1000 à 1100°C). A ces températures le support doit également rester neutre vis-à-vis des espèces catalytiques (métal ou oxyde) déposées à sa surface.

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Usman, Muhammad. "Formation of mixed Fe"-Fe"' oxides and their reactivity to catalyze chemical oxidation : remediation of hydrocarbon contaminated soils". Thesis, Nancy 1, 2011. http://www.theses.fr/2011NAN10093/document.

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Le thème principal de cette recherche est la remédiation des sols contaminés par des hydrocarbures en utilisant des traitements d'oxydation chimique à pH neutre. Les minéraux à base de fer sont susceptibles de catalyser cette réaction d'oxydation. L'étude concerne donc dans un premier temps la synthèse des minéraux réactifs contenant des espèces FeII et FeIII (la magnétite et la rouille verte) et, dans un second temps, leur utilisation pour catalyser l'oxydation chimique. Les procédés d'oxydation testés incluent l'oxydation de type « Fenton-like (FL) » et de type persulfate activé (AP). La formation de la magnétite et de la rouille verte a été étudiée par des transformations abiotiques de différents oxydes ferriques (ferrihydrite, goethite, hématite et lépidocrocite) mis en présence de cations FeII. La magnétite a été utilisée pour catalyser les oxydations (FL et AP) dans la dégradation des hydrocarbures aliphatiques et aromatiques polycycliques (HAP) à pH neutre. Une dégradation importante des hydrocarbures aliphatiques a été obtenue par ces deux oxydants, aussi bien pour des pétroles dégradés naturellement que pour un pétrole brut. L'oxydation catalysée par la magnétite a également été efficace pour la remédiation de deux sols contaminés par HAP provenant d'anciens sites de cokerie. Aucun sous-produit n'a été observé dans nos expériences d'oxydation. En revanche, une très faible dégradation des hydrocarbures a été observée lorsque les espèces FeII solubles ont été utilisées comme catalyseur. Des expériences d'oxydation ont également été réalisées en colonne. Ces études d'oxydation ont révélé l'importance du type de catalyseur utilisé pour l'oxydation, la disponibilité des HAP dans les sols et l'effet de la matrice du sol. Les résultats suggèrent que la magnétite peut être utilisée comme source de fer pour activer les deux oxydations par Fenton-like et persulfate à pH neutre. Ce travail a de fortes implications sur la remédiation par oxydation chimique in situ des sols pollués par des hydrocarbures
The main theme of this research is the use of reactive iron minerals in the remediation of hydrocarbon contaminated soils via chemical oxidation treatments at circumneutral pH. The contribution of this thesis is two-fold including the abiotic synthesis of mixed FeII-FeIII oxides considered as reactive iron minerals (magnetite and green rust) and their use to catalyze chemical oxidation. Oxidation methods tested in this study include Fenton-like (FL) and activated persulfate oxidation (AP). The formation of magnetite and green rust was studied by abiotic FeII-induced transformations of various ferric oxides like ferrihydrite, goethite, hematite and lepidocrocite. Then, the ability of magnetite was tested to catalyze chemical oxidation (FL and AP) for the degradation of aliphatic and polycyclic aromatic hydrocarbons (PAHs) at circumneutral pH. Significant degradation of oil hydrocarbons occurring in weathered as well as in crude oil was obtained by both oxidants. Magnetite catalyzed oxidation was also effective for remediation of two PAHs contaminated soils from ancient coking plant sites. No by-products were observed in all batch slurry oxidation systems. Very low hydrocarbon degradation was observed when soluble FeII was used as catalyst under the same experimental conditions. Magnetite also exhibited high reactivity to catalyze chemical oxidation in column experiments under flow through conditions. Oxidation studies revealed the importance of catalyst type for oxidation, PAHs availability in soils and the soil matrix effect. Results of this study suggest that magnetite can be used as iron source to activate both Fenton-like and persulfate oxidation at circumneutral pH. This study has important implications in the remediation of hydrocarbon polluted soils through in-situ chemical oxidation

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Das, Saikat. "FUNDAMENTAL STUDIES OF SURFACTANT TEMPLATED METAL OXIDE MATERIALS SYNTHESIS AND TRANSFORMATION FOR ADSORPTION AND ENERGY APPLICATIONS". UKnowledge, 2015. http://uknowledge.uky.edu/cme_etds/48.

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This work addresses fundamental aspects of designing templates and curing conditions for the synthesis of mesoporous metal oxide thin films. The first section addresses selection of cationic-carbohydrate surfactant mixtures to synthesize templated silica thin films for selective adsorption of simple carbohydrates based on molecular imprinting. Nuclear magnetic resonance and fluorescence spectroscopy results suggest a novel structure for mixtures of alkyl glucopyranosides or xylopyranosides with cationic (trimethylammonium) surfactants. Despite thermodynamically favorable mixing, the carbohydrate headgroups in the mixed micelle adopt an inverted configuration with their headgroups in the micelle core, and therefore are inaccessible for molecular imprinting. This orientation occurs even when the alkyl tail length of the carbohydrate surfactant is greater than that of the cationic surfactant, but this limitation can be overcome by introducing a triazole linker to the carbohydrate surfactant. The next section addresses the effects of aging conditions on the structural and chemical evolution of surfactant templated silica thin films. The third section describes the synthesis of carbohydrate/cationic surfactant imprinted silica thin films with orthogonally oriented cylindrical pores by modifying the glass surface with a random copolymer. The last part of the dissertation addresses the effect of pore orientation on the transformation mechanism of block copolymer templated titania thin films during high temperature curing. Mesoporous titania thin films can be used for photochemical and solar cell applications, but doing so requires addressing the tradeoff between loss of mesostructural order and growth of crystallinity during thermal treatment. By using advanced x-ray scattering techniques it has been shown that the titania films with vertically oriented pores can better withstand the anisotropic stress that develops during thermal treatment compare to titania films with mixed pore orientation. For instance, films with parallel or mixed pores can only be heated at 400 °C for a brief time (~10 min) without loss of order, while orthogonally oriented films can be heated at 550 °C or greater for extended time periods (on the order of hours) without significant loss of long-range mesopore structure. Detailed kinetic modeling was applied to enable the comparison of activation energy for mesostructure loss in films as a function of pore orientation and thickness.

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39

Monastyrsky, G. E. "The Peculiarities of Martensite Morphology in Nano- and Inhomogeneous Spaces". Thesis, Sumy State University, 2013. http://essuir.sumdu.edu.ua/handle/123456789/35232.

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The article describes certain experimental situations, in which the small volumes available for the phase transformation can dramatically affect the morphology, substructure of martensite, martensitic transformation itself. Martensitic structures in standalone nanoparticles as well as that one’s embedded in extrinsic matrix, joint nanograins and multiply connected spaces, gradient structures are given consideration. Much attention is paid to the problem of nucleation and propagation of martensitic phase through peculiar spaces having inhomogeneities and complex 3D connectivity with each other. The conclusion is made about inconsistency of the observed ultimate martensite microstructure in nanosized and inhomogeneous spaces with the current conception of the propagation of martensite-austenite boundary through the available for the transformation volumes as the interface, which sustains the invariant plane strain condition. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35232

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40

Delattre, Anastasia. "Synthèses chimiques, transformation de phase et étude des propriétés magnétiques des nanoparticules de FePt et FePd". Phd thesis, Grenoble, 2010. http://tel.archives-ouvertes.fr/tel-00570569.

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Ce travail porte sur la compréhension de la synthèse par voie chimique de nanoparticules (NPs) de FePt et FePd, et sur la recherche de voies pour obtenir la phase cristalline L10, en évitant les phénomènes de coalescence associés au recuit thermique. En remplaçant l'oleylamine par l'hexadécanenitrile, les NPs de FePt de 3-4 nm ont une composition interne plus homogène. Par une étude systématique (plan d'expérience reposant sur les tables de Taguchi), nous avons développé la synthèse de NPs de FePd, en mettant en évidence l'impact de chaque ligand et du réducteur. Afin d'induire la transition de phase sans coalescence des NPs, nous avons exploré deux méthodes. Dans la première, nous proposons de générer les lacunes par l'irradiation par d'ions légers, leur diffusion étant permise par un recuit à température modérée (300°C). Nous observons, sans coalescence, un accroissement important de l'anisotropie magnétique des NPs, avec une température de blocage multipliée par 4. Cependant, l'ordre chimique élevé de la phase L10 n'est pas obtenu, ce que nous interprétons. Notre seconde approche repose sur la dispersion des NPs dans une matrice granulaire de NaCl avant le recuit à 700°C. L'ordre chimique et l'anisotropie magnétocristalline obtenues sont élevées, la température de blocage est supérieure à 400°C. Nous avons mis au point une méthode pour transférer ces NPs dans des solutions stables, aqueuses ou organiques. Ces NPs de très forte anisotropie sont maintenant disponibles pour des manipulations et l'auto-organisation. Elles ouvrent de nombreuses perspectives d'études fondamentales et d'applications (stockage de l'information, biologie...).

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41

Som, Marie-Pierre. "ÉTUDE MOLÉCULAIRE DES COMPOSÉS ORGANIQUES DE COMPOSTFORMATION, TRANSFORMATION DANS LES SOLSACTION SUR LES PROPRIÉTÉS DES SOLS". Phd thesis, Université de Poitiers, 2006. http://tel.archives-ouvertes.fr/tel-00157336.

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Le but de cette étude était de caractériser à l'échelle moléculaire la maturité d'un compost de déchets verts et de biodéchets et son incorporation dans un sol.
Cinq nouveaux critères de maturité ont été déterminés par thermo-gravimétrie et thermochimiolyse. Cette technique permet d'observer l'augmentation de l'activité bactérienne (rapport acides ramifiés/linéaires et mono/diacides). De plus l'oxydation de composés triterpèniques dans les lipides est mise en évidence. L'évolution de la matière organique (MO) des substances humiques (SH) ne fait pas apparaître de lien direct avec les lipides libres.
L'apport de compost sur un sol instable augmente l'activité biologique améliorant ainsi sa stabilité structurale et limitant les risques d'érosion. Des marqueurs lipidiques du compost ont été suivis après épandage. L'incorporation de la MO du compost dans les SH est démontrée par l'augmentation du rapport acides ramifiés/linéaires et la présence d'omega-méthoxyesters.

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42

Biborski, Andrzej. "Chemical ordering kinetics and thermal vacancy thermodynamics in B2 binary intermetallics : simulation study". Praca doktorska, Strasbourg, 2010. http://www.theses.fr/2010STRA6196.

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Les alliages intermétalliques de structure B2 sont des matériaux prometteurs pour leurs propriétés physiques. Une concentration anormalement élevée de lacunes est observée dans les alliages B2 très ordonnés. Les sauts atomiques élémentaires ayant lieu via des sauts de lacunes, il est surprenant que la vitesse d’évolution de l’ordre est bien plus basse dans NiAl ordonné B2 – système où la concentration de lacunes est très haute – que dans le système L12 – Ni3Al où la concentration de lacunes est bien plus basse. Ce phénomène a souvent été expliqué par l’existence dans cette structure de défauts triples, où les lacunes sont en grande partie piégées sur le sous-réseau du nickel en corrélation avec des antisites de Ni (atomes de Ni sur le sous-réseau Al), avec deux lacunes pour un antisite. Le but général de cette thèse a été d’élaborer une méthodologie pour les simulations par méthode Monte-Carlo des cinétiques de transformation structurale de ces systèmes. Il a été nécessaire de développer un modèle thermodynamique qui permette de déterminer la concentration de lacunes d’équilibre – la dépendance en température de cette concentration ne pouvant plus être négligée. Des simulations Monte-Carlo cinétiques cohérentes peuvent ensuite être effectuées. Ces modélisations ont été faites avec un hamiltonien d’Ising et avec un hamiltonien multi-atomes de la méthode de l’atome entouré (embedded atom method). Les résultats obtenus sont en bon accord avec les observations expérimentales : l’évolution lente du système est due au manque d’efficacité statistique des sauts effectués (beaucoup d’aller-retours) après le premier stade rapide de génération des défauts triples
Intermetallics based on the B2 superstructure are very promising for their physical properties. An unusual high vacancy concentration is observed in highly ordered systems. Whereas elementary atomic jumps occur via a vacancy mechanism, surprisingly the rate of chemical ordering processes is much lower for B2 – NiAl superstructure – with relatively very high vacancy concentration – in comparison to the system with low vacancy concentration (L12 - Ni3Al). That phenomenon was often explained by the means of so called „triple defect” – where vacancies are mostly „trapped” on the Ni sub-lattice and correlated with creation of Ni antisites (Ni atoms residing on the Al sub-lattice), with statistically two vacancies per one antisite. The general aim of this thesis was to elaborate a methodology for kinetic simulations by Monte-Carlo methods of structural transformations in these systems. Therefore it was necessary to develop a thermodynamic model which allows finding equilibrium vacancy concentration – as the thermal dependency of vacancy concentration cannot be neglected. Consistent Kinetic Monte-Carlo simulations could be next realized. They were made using either an Ising-type Hamiltonian or the many body potentials of the Embedded Atom Method. The results are in good agreement with the experimental observations: the slow evolution of the system is due to the statistical inefficiency of jumps performed (many return jumps) after the extremely fast stage of generation of triple defects

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43

Wang, Xiujun. "Melt transformation coextrusion of polyethylene and polybutylene measurements of streamline flow and pressure effect on birefringence and interface visualization in the MTCE process". Ohio : Ohio University, 1989. http://www.ohiolink.edu/etd/view.cgi?ohiou1182182580.

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44

Burger, Emilien. "Métallurgie extractive protohistorique du cuivre :Etude thermodynamique et cinétique des réactions chimiques de transformation de minerais de cuivre sulfurés en métal et caractérisation des procédés". Phd thesis, Université Pierre et Marie Curie - Paris VI, 2008. http://tel.archives-ouvertes.fr/tel-00368257.

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Cette thèse porte sur l'étude des deux étapes principales des procédés de transformation de la chalcopyrite (CuFeS2) en cuivre, le grillage et la fusion scorifiante, pour répondre à un problème archéologique. Pour chaque étape, des simulations expérimentales sont effectuées en laboratoire en modélisant les conditions d'un réacteur protohistorique. D'une part, la cinétique de grillage est étudiée par thermogravimétrie couplée à l'analyse physicochimique des produits intermédiaires. D'autre part, les simulations de fusion scorifiante sont principalement menées pour mesurer l'influence respective de deux sources d'oxygène sur la microstructure des produits obtenus : la quantité initiale d'oxyde et la pO2 de l'atmosphère régnant dans le système. Ces simulations expérimentales aboutissent à : - La caractérisation des réactions chimiques mises en jeu lors du procédé, et la proposition de leur mécanismes réactionnels. - L'élaboration de référentiels expérimentaux qui mettent en évidence les correspondances entre conditions opératoires et produits obtenus. Ces référentiels sont reproduits en conditions protohistoriques afin de vérifier leur pertinence. Ces données physico-chimiques sont ensuite exploitées pour répondre à une problématique archéologique en particulier : la métallurgie extractive du cuivre dans les Alpes et le Sud de la France au Chalcolithique et à l'âge du Bronze Ancien.

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45

Guengard, Hélène. "Transitions de phases structurales dans des elpasolites fluorées". Phd thesis, Université Sciences et Technologies - Bordeaux I, 1994. http://tel.archives-ouvertes.fr/tel-00140033.

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De nouveaux fluorures A2BMF6 de structure type elpasolite ont été caractérisés. Des déterminations structurales ont été réalisées soit sur des poudres soit sur des monocristaux. Diverses techniques d'analyse (microcalorimétrie, diffraction X, Résonance Paramagnétique Electronique, mesures optiques) ont permis de mettre en évidence des transitions de phases. Ces composés comportent des entites octaédriques MF6 isolés et rigides pouvant présenter des mouvements de rotation, en particulier dans la variété cubique stable a haute température. Lorsque la température diminue, le "gel" des octaèdres dans une de leurs positions instantanées conduit a une distorsion structurale de la maille. Des études par Résonance Magnétique Nucléaire du noyau 19F confirment l'apparition de mouvements des atomes de fluor lorsque la température croit. Les processus dynamiques intervenant dans Rb2KInF6 et Rb2KScF6 lors de la séquence de transitions monoclinique/quadratique/cubique ont été précises par diffusion Raman. Un mécanisme displacif de translation des atomes de rubidium s'accompagne d'une rotation des octaèdres MF6 qui s'effectue selon un processus ordre-désordre.

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46

Chambon, Flora. "Transformation de la cellulose par catalyse hétérogène". Phd thesis, Université Claude Bernard - Lyon I, 2011. http://tel.archives-ouvertes.fr/tel-00829774.

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La cellulose, bio-polymère composé d'unités glucose, est un composé largement disponible au sein de la biomasse lignocellulosique. Sa dépolymérisation sélective en synthons se heurte cependant à sa forte résistance aux transformations chimiques du fait de sa structure semi-cristalline. L'objectif de la thèse est d'étudier la transformation de la cellulose par catalyse hétérogène. Il a été montré qu'une dépolymérisation partielle de la cellulose en milieu aqueux était promue par les protons issus de l'autoprotolyse de l'eau à 190°C. L'ajout d'un catalyseur solide ayant une acidité de BrØnsted forte dans le milieu réactionnel s'est révélé peu influent sur la conversion de la cellulose. En revanche, la présence de catalyseurs solides possédant une acidité de Lewis forte augmente significativement la conversion de la cellulose en formant sélectivement de l'acide lactique. Cette orientation sélective de la réaction est attribuée à l'aptitude des sites acides de Lewis à coordiner les oligosaccharides solubilisés. L'ajout d'une fonction métallique (Pt) sur un acide de Lewis solide augmente aussi significativement la conversion de la cellulose, en produisant sélectivement de l'acétol et du propylène glycol. La fonction métallique, sous atmosphère d'hydrogène, ne se limite pas à l'hydrogénation des produits finaux mais pourrait aussi intervenir dans des étapes de transfert d'hydrures et de génération de protons. Une conversion efficace de la cellulose résulte ainsi d'une action combinée des protons issus du milieu aqueux générant des oligosaccharides et des sites actifs des catalyseurs hétérogènes bifonctionnels métal-acide.

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47

Salvetti, Marie-Gabrielle. "De l'organique au minéral : Étude expérimentale et modélisation de la transformation d'un précurseur polysilazane en "carbonitrure de silicium"". Phd thesis, Ecole Nationale Supérieure des Mines de Saint-Etienne, 1994. http://tel.archives-ouvertes.fr/tel-00843575.

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Le but de cette étude est de comprendre la transformation thermique d'un polysilazane en carbonitrure de silicium afin de maitriser la composition de la fibre céramique dont il est le précurseur. Les deux phénomènes qu'il convient d'éviter dans l'élaboration de telles fibres sont l'oxydation et la cristallisation qui provoque la perte totale de résistance mécanique. Les différentes étapes de la transformation sont, dans un premier temps, ce que l'on désigne par transition organique-minéral ou minéralisation dans laquelle le polymère précurseur perd son caractère organique avec la production d'hydrogène et de méthane. La seconde étape est la disparition progressive de la microporosite et donc la diminution de surface spécifique, la troisième est la cristallisation du matériau carbonitrure de silicium. L'étude de la première étape conduit à deux modèles. Le premier est thermodynamique dans le sens où il propose un ensemble de réactions à l'équilibre qui rendent compte de la non-stœchiométrie en carbone et hydrogène des solides issus de calcinations isothermes du précurseur sous hydrogène et méthane. Le solide est décrit par des éléments de structure: espèces localisées sur les sites méthyle du précurseur d'origine. Les variations de leur concentration en fonction des pressions partielles d'hydrogène et de méthane et de la température se déduisent de ce modèle. Un second modèle, cinétique, a pour but de définir un ensemble d'étapes élémentaires qui justifie les pertes de masse observées au cours des calcinations isothermes précédentes. De par leurs résultats, ces modèles ont révèle un moyen d'agir sur la cristallisation du carbonitrure de silicium par un contrôle de la composition de la solution solide issue de l'étape de minéralisation.

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Mateos, David. "Transformation de matériaux énergétiques par oxydation hydrothermale : Etude cinétique globale et simulation du procédé en régime permanent sur des composés modèles". Phd thesis, Université Sciences et Technologies - Bordeaux I, 2003. http://tel.archives-ouvertes.fr/tel-00010254.

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Les procédés d'oxydation hydrothermale en milieu fluide supercritique offrent une alternative innovante à la gestion des matériaux énergétiques en "fin de vie" et des rebus de production. Afin d'évaluer et de promouvoir le développement de cette technologie, deux pilotes d'oxydation hydrothermale ont été mis en place. Le premier fonctionne en mode fermé et utilise un réacteur chemisé titane. Il est dédié aux études de faisabilité sur des produits réels tels que des propergols et les différents éléments qui les composent (liants, charges énergétiques...). Le second quant a lui fonctionne en mode continu et utilise un nouveau concept de réacteur permettant une multi injection d'oxygène le long du réacteur d'oxydation hydrothermal. Il est dédié à la détermination des données nécessaires au dimensionnement des réacteurs industriels. Des molécules modèles telles que l'acide acétique, le méthanol et le phénol ont été étudiés. Une méthode de calcul a été développée et validée afin d'accéder aux grandeurs cinétiques et notamment à l'ordre par rapport à la concentration en oxygène dans la loi de vitesse globale d'oxydation hydrothermale. Sur la base des données cinétiques obtenues, nous avons validé le logiciel de génie des procédés, Prosim Plus, pour simuler le procédé d'oxydation hydrothermale.

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Cerniauskaite, Deimante. "Glucosinolates - myrosinase : synthèse de substrats naturels et artificiels, inhibiteurs et produits de transformation enzymatique". Phd thesis, Université d'Orléans, 2010. http://tel.archives-ouvertes.fr/tel-00739777.

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Les glucosinolates sont des composés thio-b-D-glucopyranosiques anioniques de structure originale présentsdans de nombreux végétaux, essentiellement dans la famille des crucifères. Les glucosinolates sont hydrolysés parune enzyme appelée myrosinase (thioglucoside glucohydrolase E.C. 3.2.3.147.) Le système myrosinase-glucosinolate est un couple enzyme-substrat que nous avons cherché à mieux comprendre et développer. Aussi l'inefficacité des méthodes classiques envers certaines molécules hétéroaromatiques et la quantité restreinte de recherches effectuées sur ce sujet nous a encouragé à vouloir développer de nouvelles voies de synthèse de glucosinolates. Les nouveaux analogues de glucosinolates avec un aglycone modifié ont été synthétisés. Un analogue hétéroaromatique soumis en test a été reconnu et hydrolysé par la myrosinase. En cette façon, une indépendance du mécanisme de reconnaissance par la myrosinase de la taille d'aglycone a été démontrée. Certains de nouveaux analogues avec un aglycone modifié, obtenus en remplaçant le thioglucose par un groupement thioéthyle, ont montré très bonne activité inhibitrice envers myrosinase. Les produits principaux de la dégradation enzymatique - des isothiocyanates et leurs thioadduits correspondants au glucosinolates obtenus auparavant ont été synthétisés. Les tests contre Plasmodium falciparum, le parasite causant le paludisme, ont montré une activité antipaludéenne de ces isothiocyanates du même rang qu'un des médicaments actuellement très largement utilisées. Une méthode de la synthèse des glucosinolates complètement nouvelle, efficace et simple a été mise au point. Cella ouvre de nouvelles possibilités pour la synthèse des glucosinolates sensibles aux conditions habituelles de la synthèse. Cette nouvelle méthode a été aussi appliquée à la synthèse des promettants et très peu étudiés. Egalement, une nouvelle voie d'approche aux glucosinolates thiofunctionalisés a été développée avec succès.

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Gomes, Christophe. "Une approche diagonale pour la transformation catalytique du dioxyde de carbone". Phd thesis, Université Paris Sud - Paris XI, 2013. http://tel.archives-ouvertes.fr/tel-00954408.

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Les émissions de dioxyde de carbone n'ont de cesse d'augmenter avec l'exploitation massive des hydrocarbures pour la production d'énergie et de composés chimiques. Dans ce contexte, le développement d'une économie permettant de limiter l'impact écologique de notre mode de vie actuel se fait de plus en plus pressant et l'utilisation du CO2 comme matière première carbonée constitue une alternative attrayante aux ressources fossiles pour la production de consommables chimiques. Ces travaux de thèse ont porté sur le développement de nouvelles transformations catalytiques du CO2 selon une nouvelle approche, dite diagonale. Cette stratégie permet d'accéder à des produits à hautes valeurs énergétiques et commerciales tels que les formamides ou les hétérocycles azotés. La maîtrise énergétique dans ces réactions est assurée par l'utilisation de réducteurs doux comme les hydrosilanes et les hydroboranes. Ces nouveaux procédés sont accélérés par des catalyseurs organiques ; ils permettent ainsi de contourner les problèmes de coût, d'abondance et de toxicité habituellement rencontrés avec les catalyseurs métalliques. À travers des études théoriques et expérimentales, la compréhension des mécanismes réactionnels intervenant dans ces réactions a permis d'optimiser au mieux les conditions réactionnelles et les performances des catalyseurs employés afin de répondre aux exigences de la chimie durable.

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