Relevant bibliographies by topics / Energetics of Chemical Process

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  2. Dissertations / Theses
  3. Books
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Academic literature on the topic 'Energetics of Chemical Process'

Author: Grafiati
Published: 7 September 2023

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Journal articles on the topic "Energetics of Chemical Process"

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Bentley, Cameron L., Alan M. Bond, and Jie Zhang. "Voltammetric Perspectives on the Acidity Scale and H+/H2 Process in Ionic Liquid Media." Annual Review of Analytical Chemistry 11, no. 1 (June 12, 2018): 397–419. http://dx.doi.org/10.1146/annurev-anchem-061417-010022.

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Nonhaloaluminate ionic liquids (ILs) have received considerable attention as alternatives to molecular solvents in diverse applications spanning the fields of physical, chemical, and biological science. One important and often overlooked aspect of the implementation of these designer solvents is how the properties of the IL formulation affect (electro)chemical reactivity. This aspect is emphasized herein, where recent (voltammetric) studies on the energetics of proton (H+) transfer and electrode reaction mechanisms of the H+/H2 process in IL media are highlighted and discussed. The energetics of proton transfer, quantified using the p Ka (minus logarithm of acidity equilibrium constant, Ka) formalism, is strongly governed by the constituent IL anion, and to a lesser extent, the IL cation. The H+/H2 process, a model inner-sphere reaction, also displays electrochemical characteristics that are strongly IL-dependent. Overall, these studies highlight the need to carry out systematic investigations to resolve IL structure and function relationships in order to realize the potential of these diverse and versatile solvents.
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Pichtel, John. "Distribution and Fate of Military Explosives and Propellants in Soil: A Review." Applied and Environmental Soil Science 2012 (2012): 1–33. http://dx.doi.org/10.1155/2012/617236.

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Energetic materials comprise both explosives and propellants. When released to the biosphere, energetics are xenobiotic contaminants which pose toxic hazards to ecosystems, humans, and other biota. Soils worldwide are contaminated by energetic materials from manufacturing operations; military conflict; military training activities at firing and impact ranges; and open burning/open detonation (OB/OD) of obsolete munitions. Energetic materials undergo varying degrees of chemical and biochemical transformation depending on the compounds involved and environmental factors. This paper addresses the occurrence of energetic materials in soils including a discussion of their fates after contact with soil. Emphasis is placed on the explosives 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and the propellant ingredients nitroglycerin (NG), nitroguanidine (NQ), nitrocellulose (NC), 2,4-dinitrotoluene (2,4-DNT), and perchlorate.
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Ivašková, Martina, Martin Lovíšek, Peter Jančovič, and Lenka Bukovinová. "Influence of Temperature on the Electrochemical Characteristics of Ti-6Al-4V." Materials Science Forum 811 (December 2014): 77–82. http://dx.doi.org/10.4028/www.scientific.net/msf.811.77.

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Titanium is not only the most widely used biomaterial for medical implants, but with its very good mechanical properties, corrosion resistance and low density is also applicated in many sectors of industry (aerospace, military, aviation, machinery, energetics, chemicals, etc.). In this paper it is described the influence of temperature on the electrochemical characteristics of Ti-6Al-4V alloy. The surface was mechanically grinded and polished by chemical-mechanical process. Basic electrochemical characteristics were determined by potentiodynamic tests in 0.1M NaCl solution at different temperatures. The obtained results were analysed by the Tafel-extrapolation method. Finally, a modified Arrhenius relation was used for determination of activation energy. The activation energy of grinded and chemical-mechanical polished surface is nearly three times higher than activation energy of only grinded surface.
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Leide, B., and P. Stouffs. "Residual Reactivity of Burned Gases in the Early Expansion Process of Future Gas Turbines." Journal of Engineering for Gas Turbines and Power 118, no. 1 (January 1, 1996): 54–60. http://dx.doi.org/10.1115/1.2816549.

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The present study investigates the chemical evolution of the burned gases in a first-stage nozzle operated under high inlet temperature and pressure conditions as they are foreseen for next-generation high-efficiency gas turbine machinery. Coupled aerothermochemical simulations are performed up to the extreme case of stoichiometric combustion without ulterior dilution. The intent is to provide an estimation of possible consequences arising from the residual reactivity of gases downstream from the combustor. These consequences might affect the future design of the expansion path in order to render nonstationary chemistry compatible with aerodynamics, energetics, and environmental aspects.
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Böyükata, M., E. Borges, J. C. Belchior, and J. P. Braga. "Structures and energetics of CO2–Arn clusters (n = 1–21) based on a non-rigid potential model." Canadian Journal of Chemistry 85, no. 1 (January 1, 2007): 47–55. http://dx.doi.org/10.1139/v06-178.

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Energetics and possible stable structures of CO2–Arn (n = 1–21) clusters are investigated by performing molecular-dynamics simulations. The pairwise-additive approximation is tested to construct the potential energy function for describing the non-rigid particle interactions in the system. A potential model by Pariseau et al. (Journal of Chemical Physics, Vol. 42, p. 2335, 1965) is used for the internal motion of the CO2 molecule and the Billing form potential (Chemical Physics, Vol. 185, p. 199, 1994) is used for all other pair interactions. The stable configurations are determined for the ground state of CO2–Arn clusters, and the growing pattern process of the clusters is determined via rearrangement collisions. Ar atoms tend to surround the CO2 molecule, and the clusters prefer to form three-dimensional compact structures. Obtained structures and energetics are in quantitative agreement with previous results (Journal of Chemical Physics, Vol. 109, p. 1343, 1998) that have used split-repulsion and ab initio potentials in which the molecule was treated as rigid.Key words: argon, CO2, cluster, potential energy function, molecular dynamics.
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Ashrafuzzaman, Md, Zahid Khan, Ashwaq Alqarni, Mohammad Alanazi, and Mohammad Shahabul Alam. "Cell Surface Binding and Lipid Interactions behind Chemotherapy-Drug-Induced Ion Pore Formation in Membranes." Membranes 11, no. 7 (June 30, 2021): 501. http://dx.doi.org/10.3390/membranes11070501.

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Chemotherapy drugs (CDs) disrupt the lipid membrane’s insulation properties by inducing stable ion pores across bilayer membranes. The underlying molecular mechanisms behind pore formation have been revealed in this study using several methods that confirm molecular interactions and detect associated energetics of drugs on the cell surface in general and in lipid bilayers in particular. Liposome adsorption and cell surface binding of CD colchicine has been demonstrated experimentally. Buffer dissolved CDs were considerably adsorbed in the incubated phospholipid liposomes, measured using the patented ‘direct detection method’. The drug adsorption process is regulated by the membrane environment, demonstrated in cholesterol-containing liposomes. We then detailed the phenomenology and energetics of the low nanoscale dimension cell surface (membrane) drug distribution, using atomic force microscopy (AFM) imaging what addresses the surface morphology and measures adhesion force (reducible to adhesive energy). Liposome adsorption and cell surface binding data helped model the cell surface drug distribution. The underlying molecular interactions behind surface binding energetics of drugs have been addressed in silico numerical computations (NCs) utilizing the screened Coulomb interactions among charges in a drug–drug/lipid cluster. Molecular dynamics (MD) simulations of the CD-lipid complexes detected primarily important CD-lipid electrostatic and van der Waals (vdW) interaction energies. From the energetics point of view, both liposome and cell surface membrane adsorption of drugs are therefore obvious findings. Colchicine treated cell surface AFM images provide a few important phenomenological conclusions, such as drugs bind generally with the cell surface, bind independently as well as in clusters of various sizes in random cell surface locations. The related adhesion energy decreases with increasing drug cluster size before saturating for larger clusters. MD simulation detected electrostatic and vdW and NC-derived charge-based interactions explain molecularly of the cause of cell surface binding of drugs. The membrane binding/association of drugs may help create drug–lipid complexes with specific energetics and statistically lead to the creation of ion channels. We reveal here crucial molecular understanding and features of the pore formation inside lipid membranes that may be applied universally for most of the pore-forming existing agents and novel candidate drugs.
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Frey, Nathan C., Eric Van Dornshuld, and Charles Edwin Webster. "Benchmarking the Fluxional Processes of Organometallic Piano-Stool Complexes." Molecules 26, no. 8 (April 16, 2021): 2310. http://dx.doi.org/10.3390/molecules26082310.

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The correlation consistent Composite Approach for transition metals (ccCA-TM) and density functional theory (DFT) computations have been applied to investigate the fluxional mechanisms of cyclooctatetraene tricarbonyl chromium ((COT)Cr(CO)3) and 1,3,5,7-tetramethylcyclooctatetraene tricarbonyl chromium, molybdenum, and tungsten ((TMCOT)M(CO)3 (M = Cr, Mo, and W)) complexes. The geometries of (COT)Cr(CO)3 were fully characterized with the PBEPBE, PBE0, B3LYP, and B97-1 functionals with various basis set/ECP combinations, while all investigated (TMCOT)M(CO)3 complexes were fully characterized with the PBEPBE, PBE0, and B3LYP methods. The energetics of the fluxional dynamics of (COT)Cr(CO)3 were examined using the correlation consistent Composite Approach for transition metals (ccCA-TM) to provide reliable energy benchmarks for corresponding DFT results. The PBE0/BS1 results are in semiquantitative agreement with the ccCA-TM results. Various transition states were identified for the fluxional processes of (COT)Cr(CO)3. The PBEPBE/BS1 energetics indicate that the 1,2-shift is the lowest energy fluxional process, while the B3LYP/BS1 energetics (where BS1 = H, C, O: 6-31G(d′); M: mod-LANL2DZ(f)-ECP) indicate the 1,3-shift having a lower electronic energy of activation than the 1,2-shift by 2.9 kcal mol−1. Notably, PBE0/BS1 describes the (CO)3 rotation to be the lowest energy process, followed by the 1,3-shift. Six transition states have been identified in the fluxional processes of each of the (TMCOT)M(CO)3 complexes (except for (TMCOT)W(CO)3), two of which are 1,2-shift transition states. The lowest-energy fluxional process of each (TMCOT)M(CO)3 complex (computed with the PBE0 functional) has a ΔG‡ of 12.6, 12.8, and 13.2 kcal mol−1 for Cr, Mo, and W complexes, respectively. Good agreement was observed between the experimental and computed 1H-NMR and 13C-NMR chemical shifts for (TMCOT)Cr(CO)3 and (TMCOT)Mo(CO)3 at three different temperature regimes, with coalescence of chemically equivalent groups at higher temperatures.
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Hijazi, Hadi, and Vladimir Dubrovskii. "Dynamics of Monolayer Growth in Vapor–Liquid–Solid GaAs Nanowires Based on Surface Energy Minimization." Nanomaterials 11, no. 7 (June 26, 2021): 1681. http://dx.doi.org/10.3390/nano11071681.

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The vapor–liquid–solid growth of III-V nanowires proceeds via the mononuclear regime, where only one island nucleates in each nanowire monolayer. The expansion of the monolayer is governed by the surface energetics depending on the monolayer size. Here, we study theoretically the role of surface energy in determining the monolayer morphology at a given coverage. The optimal monolayer configuration is obtained by minimizing the surface energy at different coverages for a set of energetic constants relevant for GaAs nanowires. In contrast to what has been assumed so far in the growth modeling of III-V nanowires, we find that the monolayer expansion may not be a continuous process. Rather, some portions of the already formed monolayer may dissolve on one of its sides, with simultaneous growth proceeding on the other side. These results are important for fundamental understanding of vapor–liquid–solid growth at the atomic level and have potential impacts on the statistics within the nanowire ensembles, crystal phase, and doping properties of III-V nanowires.
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Sarkar, Saptarshi, Binod Kumar Oram, and Biman Bandyopadhyay. "Ammonolysis as an important loss process of acetaldehyde in the troposphere: energetics and kinetics of water and formic acid catalyzed reactions." Physical Chemistry Chemical Physics 21, no. 29 (2019): 16170–79. http://dx.doi.org/10.1039/c9cp01720h.

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Stamenkovic, Vojislav, Berislav Blizanac, Branimir Grgur, and Nenad Markovic. "Electrocatalysis of fuel cells reaction on Pt and Pt-bimetallic anode catalysts: A selective review." Chemical Industry 56, no. 6 (2002): 273–86. http://dx.doi.org/10.2298/hemind0206273s.

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In this review we selectively summarize recent progress, primarily from our laboratory, in the development of interrelationships between the kinetics of the fuel cells reactions and the structure/composition of anode catalysts. The focus is placed on two types of metallic surfaces: platinum single crystals and bimetallic surfaces based on Pt. In the first part it was illustrated that the hydcogen reaction is structure sensitive process, with Pt(110) being an order of magnitude more active than either of the atomically "flatter" (100) and (111) surfaces. The hydrogen reaction on Pt(hkl) modified by pseudomorphic Pd (sub)monolayers shows the "volcano-like" behavior, having the maximum rate on Pt(111) modified by 1 ML of Pd. The Pt(111)-Pd system is used to demonstrate how the energetics of intermediates formed in the hydrogen reaction is affected by interfacial bonding and energetic constraints produced between pseudomorphic Pd films and the Pt(111) substrate. In the second part it was shown that the oxidation of Ha in the presence of CO occurs concurrently with CO oxidation on Pt and Pt bimetallic surfaces. The Pt-Ru system is used to demonstrate that both the bifunctional effect and the ligand effect contribute to the influence of Ru on the CO oxidation rate and for Hz oxidation process in the presence of CO. The knowledge is then used to create the real-life catalyst with the catalytic activities which are, to the greatest extend possible similar to the tailor-made surface.
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Dissertations / Theses on the topic "Energetics of Chemical Process"

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Orr-Ewing, Andrew John. "Laser studies of reaction dynamics." Thesis, University of Oxford, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302888.

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Saraf, Sanjeev R. "Molecular characterization of energetic materials." Texas A&M University, 2003. http://hdl.handle.net/1969.1/331.

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Assessing hazards due to energetic or reactive chemicals is a challenging and complicated task and has received considerable attention from industry and regulatory bodies. Thermal analysis techniques, such as Differential Scanning Calorimeter (DSC), are commonly employed to evaluate reactivity hazards. A simple classification based on energy of reaction (-H), a thermodynamic parameter, and onset temperature (To), a kinetic parameter, is proposed with the aim of recognizing more hazardous compositions. The utility of other DSC parameters in predicting explosive properties is discussed. Calorimetric measurements to determine reactivity can be resource consuming, so computational methods to predict reactivity hazards present an attractive option. Molecular modeling techniques were employed to gain information at the molecular scale to predict calorimetric data. Molecular descriptors, calculated at density functional level of theory, were correlated with DSC data for mono nitro compounds applying Quantitative Structure Property Relationships (QSPR) and yielded reasonable predictions. Such correlations can be incorporated into a software program for apriori prediction of potential reactivity hazards. Estimations of potential hazards can greatly help to focus attention on more hazardous substances, such as hydroxylamine (HA), which was involved in two major industrial incidents in the past four years. A detailed discussion of HA investigation is presented.
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Binnie, S. J. "Ab initio surface energetics : beyond chemical accuracy." Thesis, University College London (University of London), 2011. http://discovery.ucl.ac.uk/1318067/.

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Density functional theory (DFT) is the work–horse of modern materials modeling techniques, but scattered evidence indicates it often fails for important surface properties. This thesis investigates how DFT estimates of the surface energy (σ) and molecular adsorption energies of ionic systems are affected by the choice of exchange–correlation (xc) functional. Accurate diffusion Monte–Carlo (DMC) and quantum chemistry (QC) calculations are presented for these quantities showing marked improvement over DFT and agreement of much better than chemical accuracy. DFT estimates of σ are presented for the (001) surfaces of LiH, LiF, NaF and MgO. Five xc functionals, LDA, PBE, RPBE, Wu–Cohen and PW91 are used. A clear xc functional bias is demonstrated with σLDA > σWC > σPBE > σPW91 > σRPBE. To improve the picture detailed pseudopotential DMC calculations are presented for LiH and LiF. The lattice parameters and cohesive energies agree with experiment to better than 0.2 % and 30 meV respectively. For LiH novel all–electron DMC calculations are also presented showing significant improvement over pseudopotential DMC. Accurate all–electron Hartree–Fock calculations of σ for LiH(001) and LiF(001) are presented along with calculations of the LiF bulk using specially adapted Gaussian basis–sets. Combined with existing QC correlation estimates the bulk and surface properties of LiH and LiF show excellent agreement to both experiment and DMC and allow a longstanding disagreement between two experimental estimates for σLiF to be resolved. Finally the adsorption energy curve for water on LiH(001) is obtained by both DMC and incremental QC techniques leading to agreement of better than 10 meV. DFT and dispersion corrected DFT estimates are also presented highlighting the large xc functional dependence. Thus we demonstrate that is possible and necessary to obtain agreement between higher levels of theory and produce benchmark values beyond DFT.
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Sresht, Vishnu. "Molecular-thermodynamic and simulation-assisted modeling of interfacial energetics." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/107875.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2016.
Cataloged from PDF version of thesis.
Includes bibliographical references (pages 189-203).
The heterogeneous molecular interactions that operate at material interfaces control the efficiency of chemical engineering processes as diverse as adsorption, emulsification, heat exchange, and froth flotation. In particular, the process of colloidal self-assembly harnesses the rich tapestry of interactions that operate at several length scales, including van der Waals and electrostatic interactions, the hydrophobic effect, and entropic considerations, to drive the autonomous aggregation of simple building blocks into intricate architectures. This bottom-up approach has increasingly become the mainstay of the colloids community in its quest to design and fabricate increasingly complex soft-matter assemblies for pharmaceutical, catalytic, optical, or environmental applications. Accurately modeling and manipulating interfacial interactions across many different length scales is vital to optimizing the self-assembly and stability of colloidal suspensions. With the above background in mind, in this thesis, I illustrate the modeling of interfacial phenomena at a range of length scales, with a particular focus on utilizing a combination of computer simulations and molecular-thermodynamic theories to evaluate the free energies associated with the formation and reconfiguration of revolutionary colloidal systems, including dynamically-responsive colloids and two-dimensional nanomaterial suspensions. First, I examine the interplay between interfacial tensions during the one-step fabrication, and stimuli-responsive dynamic reconfiguration, of three-phase and four-phase complex emulsions. This fabrication makes use of the temperature-sensitive miscibility of hydrocarbon, silicone, and fluorocarbon liquids and is applied to both microfluidic and scalable batch production of complex droplets. I demonstrate that droplet geometries can be alternated between encapsulated and Janus configurations by judicious variations in interfacial tensions, as controlled via conventional hydrocarbon and fluorinated surfactants, as well as by stimuli-responsive and cleavable surfactants. Subsequently, I examine the molecular origins of the ability of surfactants to modulate the interfacial tensions at fluid-fluid interfaces, including developing a computer simulation-aided molecular- thermodynamic framework to predict the adsorption isotherms of non-ionic surfactants at the air-water interface. The use of computer simulations to evaluate free-energy changes is implemented to model a surfactant molecule possessing tumor-selective cytotoxicity. Utilizing potential of mean force calculations, I shed light on the preference of this anti-cancer drug for certain types of lipid bilayers, including advancing a hypothesis for the mechanism through which this drug induces apoptosis. I then utilize potential of mean force calculations to evaluate the formation of colloidal suspensions of two novel two-dimensional materials: phosphorene and molybdenum disulfide (MoS2). I focus on the correlations between the structural features of commonly-used solvents and: (1) their ability to intercalate between nanomaterial sheets and induce exfoliation, and (2) their effect on the energy barrier hindering the aggregation of the phosphorene and MoS2 sheets. The combination of simulation-based computation of the potential of mean force (PMF) between pairs of nanomaterial sheets, as well as the application of theories of colloid aggregation, offers a detailed picture of the mechanics underlying the liquid-phase exfoliation and the subsequent colloidal stability of phosphorene and MOS2 sheets in the commonly-used solvents considered. The agreement between the predicted and the experimentally-observed solvent efficacies provides a molecular context to rationalize the currently prevailing solubility-parameter-based theories, and for deriving design principles to identify effective nanomaterial exfoliation media.
by Vishnu Sresht.
Ph. D.
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Powers, Daryl E. "Effects of oxygen on embryonic stem proliferation, energetics, and differentiation into cardiomyocytes." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/38963.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2007.
Includes bibliographical references (p. 106-114).
Most embryonic stem (ES) cell research has been performed using a gas-phase oxygen partial pressure (pO2gas) of 142 mmHg, whereas embryonic cells in early development are exposed to cellular pO2 (pO2cell) values of about 0-30 mmHg. Murine ES (mES) cells were used as a model system to study the effects of oxygen on ES cell proliferation, phenotype maintenance, cellular energetics, and differentiation into cardiomyocytes. It was found that undifferentiated mES cells are capable of surviving and proliferating at pO2 conditions in the range of 0-285 mmHg, with only moderately decreased growth at the extremes in pO2 over this range. Oxygen levels had no effect on the maintenance of the undifferentiated phenotype during culture with the differentiation-suppressing cytokine leukemia inhibitory factor (LIF) in the culture medium, and low oxygen had, at most, a small differentiating-promoting effect during culture without LIF. Aerobic metabolism was used to generate approximately 60% of the energy required by undifferentiated mES cells at high pO2, but substantially smaller fractions when cells were oxygen starved. This shift from aerobic to anaerobic respiration occurred within 48 hr with minimal cell death.
(cont.) Oxygen was found to substantially affect the differentiation of mES cells into cardiomyocytes. Reduced pO2cell conditions strongly promoted cardiomyocyte development during the first 6 days of differentiation, after which oxygen primarily influenced cell proliferation. Using silicone rubber membrane-based dishes to improve oxygenation and an optimized cardiomyocyte differentiation protocol, it was possible to reproducibly obtain 60 cardiomyocytes per input ES cells and a cell population that was 30% cardiomyocytes following 11 days of differentiation. These results, obtained using a pO2gas of 7 mmHg during the first 6 days of differentiation, represent a 3-fold increase relative to those obtained with a pO2gas of 142 mmHg throughout differentiation. This work has shown that undifferentiated ES cells are able to adapt to their environmental pO2 and are relatively insensitive to its variations, whereas during differentiation oxygen affects cell fate decisions. Oxygen control can be used to improve directed ES cell differentiation into cardiomyocytes and oxygen may play a more important role in early embryonic development than heretofore appreciated.
by Daryl E. Powers.
Ph.D.
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Fien, Gert-Jan A. F. "Studies on process synthesis and process integration." Diss., This resource online, 1994. http://scholar.lib.vt.edu/theses/available/etd-08032007-102242/.

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Peterson, Charles Campbell. "Accurate Energetics Across the Periodic Table Via Quantum Chemistry." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc822822/.

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Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transition metals. Studies of properties and energetics of chemical compounds through various computational methods are also the focus of this research, including the C-O bond cleavage of dimethyl ether by transition metal ions, the study of thermochemical and structural properties of small silicon containing compounds with the Multi-Reference correlation consistent Composite Approach, the development of a composite method for heavy element systems, spectroscopic of compounds containing noble gases and metals (ArxZn and ArxAg+ where x = 1, 2), and the effects due to Basis Set Superposition Error (BSSE) on these van der Waals complexes.
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Yadav, Santosh. "The Energetics of Water Interactions with Adult and Neonatal Skin." University of Cincinnati / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1259080683.

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Gao, Ying. "Knowledge management in chemical process industry." Thesis, University of Surrey, 2005. http://epubs.surrey.ac.uk/842919/.

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Information and knowledge are among the major resources in chemical process enterprise. Effective knowledge sharing and decision coordination are important to collaborative product development and integrated manufacturing. The integration of knowledge management in chemical process industry can provide the enterprise an environment for knowledge sharing and coordinate decision-marking, it can also help the enterprise to realize the best value of its knowledge assets and make businesses more competitive and profitable. In this work, an Ontology-based knowledge management system is proposed for knowledge integration and decision support in chemical process industry. Information technology, artificial intelligence and chemical engineering domain technology are integrated into a unified system to support knowledge integration, cooperate manufacturing, enterprise management and information service in chemical process industry. The system infrastructure includes Ontologies, knowledge repository, information retrieving agent, knowledge discovery tools and user interface. Ontology plays an important role in the knowledge management system for knowledge integration, knowledge sharing and reuse. Ontology classifies the knowledge base, integrates sources of knowledge into the knowledge repository, supervise database and user interface construction, and severs as a backbone of the knowledge management system development. A flexible and systematic approach for ontology development and implementation is established in this work to support ontology creation and application in the knowledge management system. Knowledge retrieving services are developed in the knowledge management system to extract information and knowledge from various data sources. Information retrieving agents retrieve information from the knowledge repository according to the user's requirement, and provide cleaned information through information filtering. Ontology-based information retrieving approach is utilized in this work. Data mining technique is applied to extract the implicit and potentially useful information, and also predict trends by mining the historic data. Knowledge management in chemical process industry consists of a set of practices aimed at monitoring the process operation and providing decision support for the engineers and managers. However, currently available computer-aided systems for chemical process engineering are normally isolated, which make it difficult for data and information exchange and decision support. Multi-agent system is utilized in this work to coordinate these tasks and incorporate the disparate information resources. Process simulation, rule- base decision support, artificial intelligence such as artificial neural network (ANN) are integrated in this system for process analysis, data processing, process monitoring and diagnosis, process performance prediction and operation suggestion. A multi-agent system developed on the basis of JADE (Java Agent Development Framework) is integrated in the knowledge management system, in which software agents are designed to perform the tasks of process monitoring, process performance prediction, manufacturing management and information service. With a common communication language and shared ontologies, agents can communicate and cooperate with each other to exchange and share information, and achieve timely decisions in dealing with various enterprise scenarios. The implementation of knowledge management system will provide well-organized information for technical monitoring in chemical process industry, and enable the knowledge integration and sharing among researchers, engineers and managers. The application of the knowledge management system in chemical process industry can also help the engineers to coordinate in manufacturing execution, and provide decision support based on up-to-date information and knowledge.
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Wang, Chuangnan. "Ultrasonic technique for chemical process control." Thesis, University of Strathclyde, 2014. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=24442.

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Ultrasound has found application in chemical processing control using both low power, high frequency monitoring techniques and high power, low frequency process enhancement approaches. In many cases, standard ultrasonic systems are retrofitted to a process and while these produce efficiency improvements, the design of bespoke systems may offer more potential. In particular, this Thesis has considered two techniques used in the biomedical field; harmonic imaging and high intensity focused ultrasound (HIFU) and has translated these into ultrasonic transducers for use in an industrial process control system. Traditional ultrasound monitoring techniques are based on operation in the linear domain and are used to monitor chemical processes by measurement of material acoustic velocity, attenuation or based on spectral analysis. Both active and passive methods have been reported for application in this industrial sector. One issue is the presence of multiple reflections in the received ultrasonic signal which can mask the signals of interest from the load medium. This Thesis has considered a new ultrasonic monitoring approach using a combination of both linear and nonlinear spectral components. This was applied to high-throughput products and a dual frequency transducer designed and fabricated to acquire the ultrasonic backscattered signals in both the fundamental and second harmonic frequency regimes. The additional information provided by the harmonic device enabled discrimination between shampoo and conditioner products with the same density, but different molecular weights. HIFU transducer array designs are then considered for high power, low frequency chemical process enhancement applications. Typical applications of high power ultrasound use single or multiple discrete transducers to insonify a process. These are effective, but inflexible in the delivery of the ultrasonic field. The application of a HIFU array would provide control of the high power focal region in the load medium, which offer advantages to industry. Two transducer array approaches have been considered in this Thesis based on piezoelectric composite configurations. Three HIFU arrays based on the 1-3 piezocomposite have been fabricated to operate between 200-400kHz and fully characterised to evaluate their high power performance. A second transducer configuration was based on a novel 2-2 piezocomposite with a 2 layer stacked configuration. Simulation of this transducer design illustrated its potential for high power applications, although a number of fabrication issues resulted in the manufactured array not operating at full capacity. Importantly, the transducer configurations developed in this Thesis are shown to induce cavitation through the standard aluminium foil test.
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Books on the topic "Energetics of Chemical Process"

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J, Marks Tobin, American Chemical Society. Division of Inorganic Chemistry., and American Chemical Society Meeting, eds. Bonding energetics in organometallic compounds. Washington: American Chemical Society, 1990.

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2

Arthur, Greenberg, and Liebman Joel F, eds. Molecular structure and energetics. Deerfield Beach, Fla: VCH Publishers, 1986.

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Abdel-Magid, Ahmed F., and John A. Ragan, eds. Chemical Process Research. Washington, DC: American Chemical Society, 2003. http://dx.doi.org/10.1021/bk-2004-0870.

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Malhotra, Girish. Chemical Process Simplification. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2010. http://dx.doi.org/10.1002/9780470937235.

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Husain, Asghar. Chemical process simulation. New Delhi: Wiley Eastern, 1986.

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Theodore, Louis, and R. Ryan Dupont. Chemical Process Industries. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9781003283454.

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Chemical process design. New York: McGraw-Hill, 1995.

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Chemical Process Engineering. New York: Marcel Dekker, Inc., 2003.

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Chemical process simulation. New York: Wiley, 1986.

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Raman, Raghu. Chemical process computations. London: Elsevier Applied Science Publishers, 1985.

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Book chapters on the topic "Energetics of Chemical Process"

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Sekimoto, Ken. "Fluctuations in Chemical Reactions." In Stochastic Energetics, 93–131. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-642-05411-2_3.

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Klostermeier, Dagmar, and Markus G. Rudolph. "Energetics and Chemical Equilibria." In Biophysical Chemistry, 67–83. Names: Klostermeier, Dagmar, author. | Rudolph, Markus G., author. Title: Biophysical chemistry / Dagmar Klostermeier and Markus G. Rudolph. Description: Boca Raton, FL : CRC Press, Taylor & Francis Group, [2017]: CRC Press, 2018. http://dx.doi.org/10.1201/9781315156910-4.

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Radzig, Alexandre A., and Boris M. Smirnov. "Energetics of Neutral Atoms." In Springer Series in Chemical Physics, 87–120. Berlin, Heidelberg: Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-82048-9_5.

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Radzig, Alexandre A., and Boris M. Smirnov. "Energetics of Atomic Ions." In Springer Series in Chemical Physics, 121–46. Berlin, Heidelberg: Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-82048-9_6.

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Gönnenwein, Friedrich. "Energetics of the fission process." In Atomic and Nuclear Clusters, 96–101. Berlin, Heidelberg: Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-79696-8_22.

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Northrup, John E. "Chemical potential dependence of surface energetics." In Computations for the Nano-Scale, 13–20. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1956-6_2.

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Field, Robert W. "Process Design." In Chemical Engineering, 25–51. London: Macmillan Education UK, 1988. http://dx.doi.org/10.1007/978-1-349-09840-8_2.

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Anderson, William C. "Process Summary." In Chemical Treatment, 7–18. Berlin, Heidelberg: Springer Berlin Heidelberg, 1994. http://dx.doi.org/10.1007/978-3-662-22415-1_2.

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Anderson, William C. "Process Evaluation." In Chemical Treatment, 143. Berlin, Heidelberg: Springer Berlin Heidelberg, 1994. http://dx.doi.org/10.1007/978-3-662-22415-1_5.

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Theodore, Louis, and R. Ryan Dupont. "Chemical Processes." In Chemical Process Industries, 177–94. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9781003283454-11.

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Conference papers on the topic "Energetics of Chemical Process"

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Narayanan, V., X. Lu, and S. Hanagud. "Shock-Induced Chemical Reactions in Multi-Functional Structural Energetic Intermetallic Nanocomposite Mixtures." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81636.

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Shock induced chemical reactions of intermetallics or mixtures of metal and metal-oxides are also used to synthesize new materials with unique phases and microstructures. These materials are also of significant interest to the energetics community because of the significant amount of heat energy released during chemical reactions when subjected to shock and/or thermal loading. Binary energetic materials are classified into two categories— metal/metal oxides and intermetallics. When these materials are synthesized at a nano level with binders and other structural reinforcements, the strength of the resulting mixture increases. Thus, these materials can be used as dual-functional binary energetic structural materials. In this paper, we study the shock-induced chemical reactions of intermetallic mixtures of nickel and aluminum of varying volume fractions of the constituents. The chemical reaction between nickel and aluminum produces different products based on the volume fraction of the starting nickel and aluminum. These chemical reactions along with the transition state are modeled at the continuum level. In this paper, the intermetallic mixture is impact loaded and the subsequent shock process and associated irreversible processes such as void collapse and chemical reactions are modeled in the framework of non-equilibrium thermodynamics. Extended irreversible thermodynamics (EIT) is used to describe the fluxes in this system and account for the associated irreversible processes. Numerical simulations of the intermetallic mixture are carried out using finite difference schemes.
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Groot, Marie-Louise, Lars-Olof Pålsson, Radmila Pribic, Ivo H. van Stokkum, Jan P. Dekker, and Rienk van Grondelle. "Energetics and excited state dynamics of the radical pair formation in isolated CP47-reaction center complex of photosystem II at various temperatures." In The 54th international meeting of physical chemistry: Fast elementary processes in chemical and biological systems. AIP, 1996. http://dx.doi.org/10.1063/1.50205.

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Boyano, A., G. Tsatsaronis, T. Morosuk, and A. M. Blanco-Marigorta. "Advanced Exergetic Analysis of Chemical Processes." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-10463.

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In this paper, a steam methane reforming (SMR) process for the production of hydrogen is studied. The process is based on two chemical reactions (reforming and water-gas-shift reaction). For each component but especially focusing on the chemical reactors, the avoidable part of the exergy destruction is estimated. The assumptions required for these calculations are discussed in detail and represent the main contribution of this work to the development of exergy-based methods for the analysis of chemical processes. In an advanced exergy analysis, the exergy destruction within a component is split into avoidable/unavoidable parts. This splitting improves understanding of the sources of thermodynamic inefficiencies and facilitates a subsequent optimization of the overall process. The overall SMR process is characterized by high energetic and exergetic efficiencies. However, the majority of the exergy destruction is caused by the irreversibility of chemical reactions and heat transfer. Results of this paper suggest options for improving the efficiency of the overall process.
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He, Chun, Z. Postawa, S. Rosencrance, R. Chatterjee, D. E. Reiderer, B. J. Garrison, and N. Winograd. "Effects of Valence Electron Shell Structure on Ion Beam Sputtered Neutrals." In Laser Applications to Chemical and Environmental Analysis. Washington, D.C.: Optica Publishing Group, 1996. http://dx.doi.org/10.1364/lacea.1996.lthd.7.

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Energetic ion impact on a solid initiates a complex dynamical chain of events which include atomic motion, electronic excitation, ionization, and desorption of atomic and molecular species. Measurements on the desorbed particles during the ion-solid interaction process provide a valuable opportunity to understand the ion-solid interactions.[1-2] For more than three decade, research has been focused on understanding the formation of electronic excited states subsequent to ion bombardment in order to establish the role of inelastic energy transfer on ionization and sputtering yield[2]. The widely accepted conclusion is that the rate of relaxation is determined by the energy gap between the excited and ground state, i.e., the larger the magnitude of the excitation energy the more rapid relaxation of the electronic excitation.
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Cucuzzella, A. "MATLAB code for highly energetic materials." In Aerospace Science and Engineering. Materials Research Forum LLC, 2023. http://dx.doi.org/10.21741/9781644902677-16.

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Abstract. Detonations represent high-speed chemical reactions characterized by rapid propagation, accompanied by a release of high-pressure energy. This transformative process converts unreacted explosive materials into stable product molecules, reaching a steady state known as the Chapman-Jouguet (CJ) state. This study aims to effectively describe the detonation phenomenon in energetic materials through the application of the CJ theory. Using a computational approach, we developed a MATLAB code to calculate the minimum detonation velocity (DCJ) of the explosive and analyze product expansion under constant entropy conditions.
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Burson, Kristen M., Mahito Yamamoto, and William G. Cullen. "High Resolution Microscopy of SiO2 and the Structure of SiO2-Supported Graphene." In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-48737.

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Graphene has attracted great interest due to its exceptional electrical, mechanical, and chemical properties since its discovery in 2004. Since its first realization, the substrate of choice for graphene exfoliation has been Si wafer with approximately 300 nm thick SiO2 dielectric layer, because it allows 1) direct optical detection of monolayer flakes, and 2) a convenient back gate with dielectric for controlling carrier density in the graphene. However, the amorphous structure of SiO2 and its associated surface roughness has led to ongoing controversy in determining the structure of SiO2-supported graphene. The conductivity of graphene allows scanning tunneling microscopy (STM) to be used to measure its topography, generally allowing its structure to be atomically resolved. In contrast, the insulating SiO2 must be probed with atomic force microscopy (AFM), and this is often done using ambient tapping-mode AFM. STM measurements of graphene on SiO2 generally show greater roughness and finer corrugation than is seen in AFM measurements of SiO2, and this has been interpreted as evidence for “intrinsic” corrugation of the graphene. However, when the energetics of adhesion and elasticity are considered, the idea of intrinsic structure becomes quite controversial for graphene supported on a substrate. Here we show that UHV non-contact AFM (NC-AFM) measurement of SiO2 reveals structure unresolved in previous measurements, and shows both greater roughness and smaller lateral feature size than seen for graphene measured by STM. High-resolution measurement of the SiO2 topography enables an analysis based on the energetics of graphene bending and adhesion, showing that the graphene structure is highly conformal to the SiO2 beneath it. The topographies reported here contrast the atomically-flat crystalline surfaces used in benchmark NC-AFM measurements. They pose unique challenges for measurement resolution, and highlight the very different physical mechanisms which determine resolution in STM vs. NC-AFM. We discuss these issues and our recent efforts at quantitative modeling of the imaging process, with particular focus on the role of van der Waals forces and their contribution to the image signal.
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Verdier, M., G. Montavon, S. Costil, and C. Coddet. "On the Adhesion Mechanisms of Thermal Spray Deposits Manufactured While Implementing the PROTAL Process." In ITSC2001, edited by Christopher C. Berndt, Khiam A. Khor, and Erich F. Lugscheider. ASM International, 2001. http://dx.doi.org/10.31399/asm.cp.itsc2001p0553.

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Abstract Excepted in a few cases where metallurgical bonding occurs between deposit and substrate, thermal spray deposit adhesion generally results from a mechanical anchoring. In this case, the very first impinging particles forming the first deposited layer spread and solidify into and around the cavities of the grit-blasted surface. A palliative process to degreasing and grit-blasting prior to thermal spraying is simultaneous laser ablation; i.e., the PROTAL process. In such a case, little topographic change results from the laser-matter interaction: deposit adhesion does not derive anymore mainly from mechanical anchoring but from other types of bonding such as chemical bonding. This paper aims to clarify the bonding mechanisms of thermal spray coatings manufactured implementing the PROTAL process. The case of metallic coatings deposited on metallic substrates is especially discussed. At first, laser ablation effects on various metallic substrates are presented, from the topographic and energetic points of view. Then, the induced effects on impinged particle morphologies are discussed. The results are correlated to thick deposit adhesion.
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Burdo, Oleg G., Ilya V. Sirotyuk, and Aleksandr V. Akimov. "Energy-efficient devices for dehydration of plant raw material." In INTERNATIONAL SCIENTIFIC-TECHNICAL SYMPOSIUM (ISTS) «IMPROVING ENERGY AND RESOURCE-EFFICIENT AND ENVIRONMENTAL SAFETY OF PROCESSES AND DEVICES IN CHEMICAL AND RELATED INDUSTRIES». The Kosygin State University of Russia, 2021. http://dx.doi.org/10.37816/eeste-2021-1-216-220.

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The article provides analysis of different types of dehydration of food raw material. A proposed hypothesis suggests a possibility of dehydration of raw material with high water content in electromagnetic field by formation two flows from solid phase (liquid and vapor). The hypothesis is based on vapordynamic effect. Experimental studies were carried out and confirmed the hypothesis. The study provides energetic description of dehydration process.
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Klinov, Alexander V., Ilsiya M. Davletbaeva, Alexander V. Malygin, Alina R. Khairullina, and Sergey E. Dulmaev. "Dehydration of alcohols by extractive rectification using boric acid aminoesters." In INTERNATIONAL SCIENTIFIC-TECHNICAL SYMPOSIUM (ISTS) «IMPROVING ENERGY AND RESOURCE-EFFICIENT AND ENVIRONMENTAL SAFETY OF PROCESSES AND DEVICES IN CHEMICAL AND RELATED INDUSTRIES». The Kosygin State University of Russia, 2021. http://dx.doi.org/10.37816/eeste-2021-1-49-53.

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Aminoethers of boric acid (AEBA) were studied as extractants for the separation of aqueous–alcoholic azeotropic mixtures by extractive distillation. The conditions of vapor–liquid equilibrium in aqueous solutions of ethanol in the presence of AEBA were studied. The division of AEBA molecules into group components was proposed, and previously unknown geometric parameters of the boron group and the energetic pair parameters of the boron group were determined within the framework of the UNIFAC model. The modeling of the extractive rectification process of an ethanol–water mixture with AEBA as extractant has been carried out.
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Vilarinho, Cândida, André Ribeiro, Joana Carvalho, Jorge Araújo, Manuel Eduardo Ferreira, and José Teixeira. "Development of a Methodology for Paint Dust Waste Energetic Valorization Through RDF Production." In ASME 2017 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/imece2017-71979.

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Industrial activity of aluminum surface coating, namely by electrostatic painting with a polyester powder based resin, generates a significant array of wastes. Among these wastes, paint dust is classified as 08 01 12 on the European List of Wastes. As consequence of the inexistence of adequate treatment routes for its correct management, this waste is currently landfilled, without any energy and / or material recovery. Therefore, the development of proper waste management technologies in line with the environmental policies is imperative in order to improve the industrial competitiveness and to preserve the natural resources. In the present work, RDFs (Refused Derived Fuel) were produced, as pellets, for energetic valorization. These experimental RDF pellets were manufactured by mixing the industrial paint dust with sawdust (1.5 and 3%) and with paperboard (1.5%). They were subsequently tested on a purpose built experimental boiler and the combustion efficiency was assessed in terms of gaseous emissions and chemical composition of the bottom and fly ashes. The paint dust waste was delivered by a local surface treatment company and characterized concerning chemical, physical and eco toxicological properties, proving to be rich in Carbon (50.2%) and Hydrogen (4.73%). The obtained RDFs were characterized for mechanical durability, elemental and chemical analysis, bulk density and lower heating value. Results show that the utmost lower heating value (19670 kJ/kg) was obtained for the maximum incorporation content of paint dust waste tested (3%). Combustion trials were carried out at a fuel flow rate between 2 and 3 kg/h. The results showed that the incorporation of paint dust waste resulted in a decrease of the thermal efficiency which suggests that the air fuel ratio was not properly adjusted to the varying heat value of the fuel blend. For all the tests, the mass flow rate and the quality of the gaseous emissions were evaluated for the most relevant pollutants such as particles, SO2, TOC, CO and NOx. All parameters, except for particles in one single case, comply with strict environmental limits applicable. Samples of ashes have also been collected and their chemical composition correlated with the fusibility behavior. The results show that such levels of incorporation could be an effective process for paint dust waste management from both the environmental and energetic points of view.
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Reports on the topic "Energetics of Chemical Process"

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Zeng, Liang, Qiang Zhou, and Liang-Shih Fan. Process/Equipment Co-Simulation on Syngas Chemical Looping Process. Office of Scientific and Technical Information (OSTI), September 2012. http://dx.doi.org/10.2172/1132604.

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Campbell, Chris G., Robert Greenwalt, Ellen Raber, Sav Mancieri, Michael Dillon, Kamalpal Roy, Heather Byrnes, et al. Response Risk Assessment Process for Chemical Incidents. Office of Scientific and Technical Information (OSTI), September 2018. http://dx.doi.org/10.2172/1489462.

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Ayres, D. A. Chemical process safety at fuel cycle facilities. Office of Scientific and Technical Information (OSTI), August 1997. http://dx.doi.org/10.2172/515582.

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Griebenow, B. Idaho Chemical Processing Plant Process Efficiency improvements. Office of Scientific and Technical Information (OSTI), March 1996. http://dx.doi.org/10.2172/237431.

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Cudney-Black, Jane, Hugh Fritz, Matthew Garcia, Sean Robinson, Tonya Ross, and Brian Castillo. Hazardous Chemical Inventory Guidelines, Purpose, and Process. Office of Scientific and Technical Information (OSTI), July 2021. http://dx.doi.org/10.2172/1821974.

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Raber, Ellen, Robert Greenwalt, Wilthea Hibbard, Don MacQueen, Sav Mancieri, Dennis Reutter, Mark D. Tucker, et al. Chemical Agent Incident-Response and Recovery Decision Process. Office of Scientific and Technical Information (OSTI), August 2010. http://dx.doi.org/10.2172/1119967.

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Yoon, R. H. Development of the chemical and electrochemical coal cleaning process. Office of Scientific and Technical Information (OSTI), January 1988. http://dx.doi.org/10.2172/5474579.

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Basilio, C. I., and Roe-Hoan Yoon. Development of the chemical and electrochemical coal cleaning process. Office of Scientific and Technical Information (OSTI), January 1991. http://dx.doi.org/10.2172/5544790.

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Basilio, C. I., and Roe-Hoan Yoon. Development of the chemical and electrochemical coal cleaning process. Office of Scientific and Technical Information (OSTI), January 1991. http://dx.doi.org/10.2172/5181596.

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Basilio, C. I., and Roe-Hoan Yoon. Development of the chemical and electrochemical coal cleaning process. Office of Scientific and Technical Information (OSTI), January 1991. http://dx.doi.org/10.2172/5670674.

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