Tesis sobre el tema "Molecular adsorption"
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Wallace, William Todd. "Selective molecular adsorption on gold clusters". Diss., Georgia Institute of Technology, 2003. http://hdl.handle.net/1853/27045.
Texto completoHeslop, Mark J. "Binary gas adsorption in molecular sieves". Thesis, Loughborough University, 1993. https://dspace.lboro.ac.uk/2134/6861.
Texto completoTorres, Melissa Christine. "Copper adsorption on functionalized molecular sieves". Thesis, University of Iowa, 2011. https://ir.uiowa.edu/etd/1096.
Texto completoNaser, Md Abu. "Molecular dynamics simulation of protein adsorption". Thesis, Heriot-Watt University, 2008. http://hdl.handle.net/10399/2187.
Texto completoApolonatos, Georgia. "Gas adsorption with molecular sieve zeolites". Thesis, University of Ottawa (Canada), 1990. http://hdl.handle.net/10393/5907.
Texto completoÅkesson, Patrik. "Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates". Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-103688.
Texto completoProject P25154-N20 "Hetero-epitaxy of organic-organic nanofibers"
Nesbitt, Alan. "A molecular beam investigation of adsorption dynamics". Thesis, University of Liverpool, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.333567.
Texto completoGore, B. L. "Picosecond adsorption spectroscopy of molecular excited states". Thesis, Imperial College London, 1988. http://hdl.handle.net/10044/1/47081.
Texto completoDourado, Eduardo Manuel de Azevedo. "Computer simulations of adsorption and molecular recognition phenomena in molecularly imprinted polymers". Thesis, University of Edinburgh, 2011. http://hdl.handle.net/1842/5680.
Texto completoBrandani, Giovanni Bruno. "Molecular dynamics simulations of protein adsorption at interfaces". Thesis, University of Edinburgh, 2016. http://hdl.handle.net/1842/20415.
Texto completoHaas, Ole-Erich, Jean-Marc Simon y Signe Kjelstrup. "Adsorption-desorption kinetics of H 2 molecules on graphite: a molecular dynamics study". Diffusion fundamentals 11 (2009) 29, S. 1-2, 2009. https://ul.qucosa.de/id/qucosa%3A13978.
Texto completoJiang, Tingming. "Adsorption of chalcogen-based aromatic organic molecules on metal and dielectric surfaces by self-assembly and molecular beam expitaxy". Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLS581.
Texto completoIn this thesis, formation of self-assembled monolayers of different chalcogenide molecules and organic semiconductor thin films was investigated. Their electronic and structural characteristics have been investigated primarily by synchrotron based X-ray photoelectron, near edge X-ray absorption fine structure spectroscopy, Atomic force microscopy and low energy electron diffraction. In addition, the adsorption characteristics of selenium and sulfur were studied as a complement to the study of adsorptions of chalcogen headgroup molecules. The high resolution XPS was employed to investigate the self assembled monolayers of benzeneselenol and selenophene on Cu(111). The detailed study of characteristic core level peaks demonstrated the existence of different absorption sites of the molecules and also along with NEXAFS measurements the occurrence of Se-C bond cleavage. These conclusions are supported by the study of atomic selenium adsorptions showing also different absorption sites for the atomic selenium with different chemical environments based on high resolution XPS study of characteristic Se3d, Se3p spectra and LEED imaging. The adsorptions of polythiophene molecules (nT, n=1-4, 6) as well as for α, ω-diquaterthiophene (DH4T) and dihexylsexithiophene (DH6T) on Au(111) and Au films grown on mica was studied. The results indicate that the XPS S2p peaks have contributions from intact molecules on different adsorption sites and broken molecules complemented. These conclusions are supported by existing DFT calculations. Spontaneous dissociation appears to a variable extent in different cases, which could be related to different surface morphologies, existence of defects and ensuing differences reactivity.α-Sexithiophene (6T) ultrathin films were grown on CaF2(111)/Si(111) planar surfaces and on CaF2(110)/Si(001) ridged surfaces by molecular beam epitaxy. The AFM image of 6T on CaF2(111) shows large islands with flat terraces without in-plane preference, while narrow and elongated islands following the substrate corrugation are formed for 6T on CaF2(110). XPS and NEXAFS spectra indicate that the interactions between 6T and surfaces are negligible, and the molecules align with their long axis perpendicular to the surfaces for both cases
Zhang, Fei. "Adsorption of Small Molecules in Advanced Material Systems". Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/89917.
Texto completoDoctor of Philosophy
Adsorption is a ubiquitous phenomenon that plays key roles in numerous applications including molecule separation, energy storage, catalysis, and lubrications. Since adsorption is sensitive to molecular details of adsorbate molecule and adsorbent materials, it is often difficult to describe theoretically. Molecular modeling capable of resolving physical processes at atomistic scales is an effective method for studying adsorption. In this dissertation, the adsorption of small molecules in three emerging materials systems: porous liquids, room-temperature ionic liquids, and atomically sharp electrodes immersed in aqueous electrolytes, are investigated to understand the physics of adsorption as well as to help design and optimize these materials systems. Thermodynamics and kinetics of gas storage in the recently synthesized porous liquids (crown-ether-substituted cage molecules dispersed in an organic solvent) were studied. Gas molecules were found to store differently in cage molecules with gas storage capacity per cage in the following order: CO2>CH4>N2. The cage molecules show selectivity of CO2 over CH4/N2 and demonstrate capability in gas separation. These studies suggest that porous liquids can be useful for CO2 capture from power plants and CH4 separation from shale gas. The effect of adsorbed water on the three-dimensional structure of ionic liquids [BMIM][Tf2N] near mica surfaces was investigated. It was shown that water, as a dielectric solvent and a molecular liquid, can alter layering and ordering of ions near mica surfaces. vi A three-way coupling between the self-organization of ions, the adsorption of interfacial water, and the electrification of the solid surfaces was suggested to govern the structure of ionic liquid near solid surfaces. The effects of electrode charge and surface curvature on adsorption of N2 molecules near electrodes immersed in water were studied. N2 molecules are enriched near neutral electrodes. Their enrichment is enhanced as the electrode becomes moderately charged but is reduced when the electrode becomes highly charged. Near highly charged electrodes, the amount of N2 molecules available for electrochemical reduction is an order of magnitude higher near spherical electrodes with radius ~1nm than near planar electrodes. The underlying molecular mechanisms are elucidated and their implications for development of electrodes for electrochemical reduction of N2 are discussed.
Vargas, fuentes Crisa. "Theoretical studies on molecular adsorption and selective hydrogenation catalysts". Doctoral thesis, Universitat Rovira i Virgili, 2013. http://hdl.handle.net/10803/454762.
Texto completoThis dissertation is basically divided in two main blocks performed by means of Density Functional Theory, i.e. Molecular Adsorption and Promoters in the Selective Hydrogenation of Alkynes in Mixtures. The former describes an analysis of the behaviour of a number of organic molecules (C2H2, C2H4, CH2O, CHN, CH4O, and CO2H2) and fragments (CH3O, and CO2H) adsorbed on four different facets, (100), (110), (111), and (211), of the stable fcc crystallographic structure of eight monometallic systems (Pd, Pt, Rh, Ir, Cu, Ni, Ag, and Au), moreover testing various sites on each surface. Promoters in the Selective Hydrogenation of Alkynes in Mixtures has been studied from the investigation of the roles of the different components in the legendary Lindlar catalyst in the first place, and then palladium with other possible co-catalysts besides lead, making a comparison between them and also with the clean palladium catalyst.
Yazaydin, Ahmet Ozgur. "Molecular simulation of the adsorption of organics from water". Link to electronic thesis, 2007. http://www.wpi.edu/Pubs/ETD/Available/etd-042507-023605/.
Texto completoShapley, Thomas Victor. "Molecular adsorption and templating at the solid-water interface". Thesis, University of Bath, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.607625.
Texto completoPugh, Steven. "First-principles simulation of molecular adsorption at oxide surfaces". Thesis, Keele University, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321407.
Texto completoCasagrande, Douglas. "Adsorção Atômica e Molecular de Cloro sobre a Superfície Livre de Silício". Universidade de São Paulo, 1999. http://www.teses.usp.br/teses/disponiveis/43/43133/tde-23052012-152952/.
Texto completoWe have done within the ab-initio density-functional formalism and norm-conserved pseudo-potential, detailed studies for the atomic geometry and electronic structure of Si(001) covered with atomic chlorine on tlle (2x1) and (4x2) reconstructions, and molecular chlorine adsorption on the (2x1) reconstruction. The surface Si(111) with atomic chlorine adsorption on the (1x1), (2x1) and (4x2) reconstructions were performed as well. The Si(001)-(2x1) with molecular de-position have shown evidences of non-desorption of the SiCl2 compound. The results for ato-mic deposition of Cl on Si(001)-(2x1) and Si(001)-(4x2) surfaces were the same for the atomic geometry and total energy per surface atom. The CI atoms stay at 19.5° off normal and Si-CI bond-length is 2.08 A for the relaxed surface. The Si(111)-(2x1) and Si(111)-(4x2) surfaces with the 11\" model chain have shown the same results for atomic geometry and total energy. The CI atoms atop the Si atoms with 24.2° and 25.2° off normal each one and the bond-length is 2.09 A for both. We have found screening effects on the clean Si(111)-(1x1) surface. These effects are origina-ted by 11\" bonds of pz orbitals between the first and the second atom layer that are more energetically bonded than the similar states observed between the third and the fourth atom layer. The screening is removed after CI deposition observing the swap of energy levels betwe-en that states. For Si(111)-(1x1)Cl surface, the Cl atoms atop surface normally with bond-length 2.08 A. The relaxed geometry for the Si atoms approaches to the ideal geometry. The states that have been found in the gap region for all clean surfaces are completely remo-ved after Cl deposition. Pure Cl states and resonant states were found specially in the intern stomach gaps. We have introduced a technique to collect electronic states originated from one specific crys-tal region. This technique has shown to be very efficient for electronic state identification pro-cess, contributing as an important tool for rigorous analyses, conceming about electronic sta-tes of the same nature in the electronic structure.
Giacomini, Mattia. "Pressure Swing Adsorption on Carbon Molecular Sieves for Nitrogen Production: Modelling and Simulation with Aspen Adsorption". Master's thesis, Alma Mater Studiorum - Università di Bologna, 2016. http://amslaurea.unibo.it/9800/.
Texto completoKang, Jie Hun. "Photoelectron diffraction studies of molecular adsorbates on transition metal surfaces". Thesis, University of Warwick, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.246787.
Texto completoMormiche, Claire. "Direct and indirect channels to molecular dissociation at metal surfaces". Thesis, University of Southampton, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.252173.
Texto completoSharp, Peter. "Passivated silicon and diamond surfaces : mapping, modification and molecular adsorption". Thesis, University of Nottingham, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.604336.
Texto completoUndin, Torgny. "Characterization of Molecular Adsorption Using Liquid Chromatography and Mass Spectrometry". Doctoral thesis, Uppsala universitet, Analytisk kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-249003.
Texto completoMarnell, Lisa. "Adsorption of precursor molecular magnets on single crystal metal surfaces". Thesis, University of Liverpool, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439490.
Texto completoJensen, Craig Robert Carl. "Multicomponent adsorption equilibrium in microporous adsorbents : thermodynamics and molecular simulation". Thesis, University of Cambridge, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.387986.
Texto completoTian, Jian Atwood J. L. "Molecular organic solids for gas adsorption and solid-gas interaction". Diss., Columbia, Mo. : University of Missouri--Columbia, 2009. http://hdl.handle.net/10355/6882.
Texto completoLOPEZ, EVELINA DUNESKA ESTRADA. "MOLECULAR DYNAMICS OF PREDNISOLONE ADSORPTION ON A LUNG SURFACTANT MODEL". PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO, 2017. http://www.maxwell.vrac.puc-rio.br/Busca_etds.php?strSecao=resultado&nrSeq=34024@1.
Texto completoCOORDENAÇÃO DE APERFEIÇOAMENTO DO PESSOAL DE ENSINO SUPERIOR
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO
FUNDAÇÃO DE APOIO À PESQUISA DO ESTADO DO RIO DE JANEIRO
PROGRAMA DE SUPORTE À PÓS-GRADUAÇÃO DE INSTS. DE ENSINO
BOLSA NOTA 10
A simulação da adsorção da prednisolona em um modelo de surfactante pulmonar foi realizada com sucesso usando dinâmica molecular coarse grained a uma temperatura de 310 K. O modelo coarse grained da prednisolona foi parametrizado usando o modelo do colesterol e validado utilizando cálculos de coeficientes de partição octanol-água e coeficientes de difusão lateral. O coeficiente de partição octanol-água calculado para prednisolona a 298 K é 3,9 mais ou menos 1,6 que possui um acordo razoável com o valor experimental. O coeficiente de difusão lateral da prednisolona na monocamada mista de DPPC/POPC é estimado ser (6 mais ou menos 4) x10(-7) cm(2) s(-1) a 20 mN m(-1), o que está de acordo com o encontrado para o colesterol. A monocamada mista de DPPC/POPC foi utilizada como modelo de surfactante pulmonar onde moléculas de prednisolona foram adsorvidas formando nanoagregados. Os nanoagregados de prednisolona foram transferidos dentro da monocamada mista DPPC/POPC sendo espalhados na tensão superficial de 20 mN m(-1). A 0 e 10 mN m(-1) os nanoagregados de prednisolona induzem o colapso da monocamada mista DPPC/POPC formando bicamadas. A implicação deste trabalho é que a prednisolona pode apenas ser administrada com surfactante pulmonar utilizando baixas frações em massa de prednisolona por lipídio (menor que 10 por cento). Com frações elevadas, o colapso inativa as propriedades do surfactante pulmonar pela formação de uma bicamada. Os resultados desta pesquisa podem ser utilizados para o desenvolvimento de novos tratamentos clínicos de doenças como a síndrome da angústia respiratória do recém-nascido, asma e doença pulmonar obstrutiva crônica.
The simulation of prednisolone adsorption on a lung surfactant model was successfully performed using coarse grained molecular dynamics at 310 K (dynamics first performed). The coarse grained model for prednisolone was parameterized using a well-established cholesterol model and validated by using calculations of octanol–water partition coefficients and lateral diffusion coefficients. The calculated octanol–water partition coefficient of prednisolone at 298 K is 3.9 more or less 1.6, which is in reasonable agreement with experiment. The lateral diffusion coefficient of prednisolone in the DPPC/POPC mixed monolayer is estimated to be (6 more or less 4) x10(-7) cm(2) s(-1) at 20 mN m(-1), which is in agreement with that found for cholesterol. The DPPC/POPC mixed monolayer was used as lung surfactant model where prednisolone molecules were adsorbed forming nanoaggregates. The nanoaggregates of prednisolone were transferred into the DPPC/POPC mixed monolayer being spread at the surface tension of 20 mN m(-1). At 0 and 10 mN m(-1) , the prednisolone nanoaggregates induce the collapse of the DPPC/POPC mixed monolayer forming a bilayer. The implications of this work are that prednisolone may only be administered with lung surfactant by using low mass fractions of prednisolone per lipid (less than 10 percent). And, with high fractions, the collapse inactivates the properties of the lung surfactant by forming a bilayer. The results of this research can be used to develop new clinical treatments for diseases such as respiratory distress syndrome of the newborn, asthma and chronic obstructive pulmonary disease.
Venkatakrishnan, Abishek. "Molecular Simulations Study of Adsorption of Polymers on Rough Surfaces". University of Cincinnati / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427812323.
Texto completoBowfield, Andrew. "Spectroscopic considerations on molecular adsorption at the solid/liquid interface". Thesis, University of Liverpool, 2009. http://livrepository.liverpool.ac.uk/1225/.
Texto completoChen, Linjiang. "Molecular simulations studies of gas adsorption in metal-organic frameworks". Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/9366.
Texto completoPearce, Gordon Michael. "Synthesis, adsorption and catalysis of large pore metal phosphonates /". St Andrews, 2009. http://hdl.handle.net/10023/823.
Texto completoGarcia, Vidal Claudio Andres. "Molecular weight effects in guar gum adsorption and depression of talc". Thesis, University of British Columbia, 2013. http://hdl.handle.net/2429/44116.
Texto completoCampos, Diana Santiago. "Adsorption and diffusion characterizations of pillared clays and silicate molecular sieves". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp01/MQ29978.pdf.
Texto completoBhattacharya, Supriyo. "Molecular Models for Templated Mesoporous materials: Mimetic Simulation and Gas Adsorption". NCSU, 2006. http://www.lib.ncsu.edu/theses/available/etd-01062006-163437/.
Texto completoLee, Seok-Won 1970. "Molecular adsorption at solid/liquid interfaces using self-assembled monolayer films". Thesis, Massachusetts Institute of Technology, 1999. http://hdl.handle.net/1721.1/50552.
Texto completoIncludes bibliographical references.
Many areas of technology rely on interfacial events that are controlled by nanometer-level interactions present at solid/liquid interfaces. Properties of wetting, corrosion inhibition, and molecular recognition provide convenient examples. To investigate such interactions at the molecular level, self-assembled monolayers (SAMs) have been employed as a model system as they offer the ability to produce well-defined organic surfaces of controlled composition. This thesis addresses the development and characterization of such films for controlling the adsorptive properties of surfaces toward various surfactant-like molecules and for proteins. Adsorption is controlled to facilitate the organized assembly of molecular precursors, retard the non-specific adsorption of proteins, provide a specificity for the adsorption of select proteins, and the use of molecular adsorption to generate local surface energy gradients useful for directing self propelled drop movement. A common theme in these studies is the importance of controlling the energetics and compositions of surfaces at the molecular level to influence microscopic events that translate into macroscopically observable changes in behavior. The first part of this thesis details the formation of monolayer films by the solution-phase adsorption of n-alkyl-chained adsorbates [CH 3(CH2)~ Y] onto the polar surfaces of terminally substituted SAMs [Au/S(CH)mX]. The polar tail groups (X and Y) of the adsorbate and SAM included amine, carboxylic acid, and amide groups, and the formation of the adsorbed monomolecular films on the SAMs relied on non-covalent interactions between X and Y. Highly organized monomolecular adlayers could be produced that were as densely packed as the alkanethiolate SAMs on gold comprising the first layer. This thesis also used this molecular adsorption process to cause liquid drops to move spontaneously on surfaces by creating local changes in surface energy. The drops could be directed to move along specified paths using patterned substrates that contained inner tracks of polar functionality and exterior domains of oleophobic methyl groups. The adsorption process allowed sequential transport of two drops on a common track and also regeneration of the initial high energy surface for reuse. The developed system provides an experimental platform for examining reactive flow and offers a novel "pumpless" method for sequentially delivering multiple drops along surfaces and within microfluidic devices. The second part of this thesis discusses various oligo(ethylene glycol)-terminated alkyltrichlorosilanes [C13Si(CH2)11(OCH2CHnX; X = -OCH 3 or -O 2CCH 3, n= 2- 4] that can form robust films on glass and metal oxide surfaces and control the adsorption of proteins. The adsorption of the methyl-capped trichlorosilanes produces densely packed, oriented monolayer films that are 2-3 nm in thickness. The trichlorosilyl group anchors the molecules to the surface, and the resulting film exposes the ethylene glycol units at its surface, as noted by its moderate hydrophilicity. The films are robust with stabilities similar to those of other alkylsiloxane coatings. These oligo(ethylene glycol)-terminated silane reagents produce films that exhibit resistances against the non-specific adsorption of proteins and that are better than for films prepared from octadecyltrichlorosilane. These oligo(ethylene glycol)-siloxane coatings offer performance advantages and could easily provide a direct and superior replacement for protocols that presently use silane reagents to generate hydrophobic, "inert" surfaces. This thesis also discusses the development of an acetate-capped oligo(ethylene glycol)-terminated silane to produce a HO-terminated oligo(ethylene glycol)-based coating on glass and metal oxide surfaces. The HO-termini of these films provide sites for covalently grafting biomolecules to the parent surface. As a demonstration, biotin and mannose moieties were covalently attached to the HO-surfaces to provide a means to induce the specific adsorption of proteins. For these surfaces, the presence of oligo(ethylene glycol) groups reduces the nonspecific adsorption of other competing proteins. The results indicate that the developed systems could offer a strategy to arrange biomolecules selectively on glass and metal oxide surfaces.
by Seok-Won Lee.
Ph.D.
Besharat, Zahra. "Adsorption of molecular thin films on metal and metal oxide surfaces". Doctoral thesis, KTH, Materialfysik, MF, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-195613.
Texto completoQC 20161107
Ali, J. A. M. "Liquid-phase adsorption of n-paraffins on type 5A molecular sieves". Thesis, Aston University, 1987. http://publications.aston.ac.uk/9700/.
Texto completoSyres, Karen Louise. "Molecular adsorption on TiO2 surfaces : modelling potential biomedical and photovoltaic devices". Thesis, University of Manchester, 2010. https://www.research.manchester.ac.uk/portal/en/theses/molecular-adsorption-on-tio2-surfaces-modelling-potential-biomedical-and-photovoltaic-devices(14c1f1a6-7650-43e2-b8cc-9c9e102f6923).html.
Texto completoVieira, Linhares Alexandre Manual. "Molecular simulation of adsorption and diffusion in a microporous carbon membrane". Thesis, University of Edinburgh, 2003. http://hdl.handle.net/1842/14604.
Texto completoKo, Xueying. "Molecular Simulations of Adsorption and Self-Assembly of Surfactants on MetallicSurfaces". Ohio University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1628088858550208.
Texto completoLamonte, Kevin Anthony. "Modeling H2 adsorption in carbon-based structures". [College Station, Tex. : Texas A&M University, 2008. http://hdl.handle.net/1969.1/ETD-TAMU-2684.
Texto completoMa, Yuan-Ron. "Adsorption and manipulation of Câ†6â†0 on silicon surfaces". Thesis, University of Nottingham, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.262962.
Texto completoJullian, Christelle Francoise. "Self-Assembly of Matching Molecular Weight Linear and Star-Shaped Polyethylene glycol Molecules for Protein Adsorption Resistance". Diss., Virginia Tech, 2007. http://hdl.handle.net/10919/29581.
Texto completoPh. D.
Zoroufchian, Moghadam Peyman. "Molecular simulation studies of gas adsorption and separation in metal-organic frameworks". Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/7595.
Texto completoNgadi, Norzita. "Mechanisms of Molecular Brush Inhibition of Protein Adsorption onto Stainless Steel Surface". Thesis, University of Canterbury. Chemical and Process Engineering, 2009. http://hdl.handle.net/10092/4454.
Texto completoLoganathan, Narasimhan. "Adsorption of protein bound uremic toxins in zeolites : a molecular simulation study". Aix-Marseille 1, 2010. http://www.theses.fr/2010AIX11120.
Texto completoThe paracresol as a free molecule is a uremic toxin that may cause critical cell damages which can eventually lead to heart failures. The treatment of renal insufficiency is essentially based on the utilisation of the dialysis techniques. However, it appears that, this process does not allow the effective elimination of the molecule. A possible alternative would be to use zeolites to sequestrate the molecule in order to eliminate it. This PhD thesis presents a theoretical investigation of the adsorption of paracresol and water in the silicalite-1 and faujasite NaX and NaY zeolites. The computer simulations were performed using the Monte Carlo technique in both the grand-canonical and canonical ensembles at a temperature of 98. 6° (310 K). The results show that, a cooperative effect could appear between both molecules during the coadsorption in silicalite-1. The detailed study of the energetic intermolecular interactions seems to confirm this hypothesis. The simulations show that, the mechanism of adsorption in the faujasite zeolites is somewhat different
Jorge, Miguel Angelo da Silva. "Molecular simulation of the adsorption of water/organic mixtures on activated carbon". Thesis, University of Edinburgh, 2003. http://hdl.handle.net/1842/12321.
Texto completoBarbetta, Aurelio. "Thermodynamics of water adsorption in model structured molecular systems including analogues of hemicelluloses, crystalline cellulose and lignin". Thesis, Montpellier, 2017. http://www.theses.fr/2017MONTT171/document.
Texto completoThe so-called “wood material” is a complex, highly anisotropic and hierarchically organized nanocomposite. At the nanometric scale, it is characterised by stiff crystalline cellulose nanofibres parallel to each others embedded in a matrix of a much softer, less anisotropic, gel of hemicelluloses, lignin and water. This matrix is hygroscopic and the solvent uptake is controlled by molecular forces like entropy, H-bonding of polysaccharides to cellulose nano-crystals and hydration force. The swelling provides a source of internal stress for the cellulose fibrils that, winding with a spiral angle (the microfibril angle, MFA) around the central lumen, passively reorient following the osmotic stress applied to them. Depending on the MFA, wood fibres exhibit a wide range of behaviors and mechanical properties, being able to act as stiff material to bear load, or shrink or expand in the longitudinal direction upon swelling, generating in this way either large tensile or compressive stresses or large strains.For the first time, the equation of state including entropic, chemical, colloidal terms (as the hydration force) as well as the mechanical, macroscopic, term has been established and allows to predict with a parameterless analytical expression, the water absorption of untreated softwoods as a function of relative humidity changes.The aim of the thesis is to extend this first equation of state to describe wood treatments by electrolytes adsorption in hydrothermal conditions. The experimental part is performed using specific sorption devices as well as X-Ray scattering techniques. The theoretical part is developed extending the established master equation linking molecular level chemical forces, colloidal interactions and mechanics. The results of the model are tested against experimental data of electrolytes adsorption and compared with their chaotropic/cosmotropic character according to the Hofmeister series.Nowadays, several wood treatments have been developed to reduce the water uptake by wood, in order to confer higher resistance to moist to low-quality wood materials. The final aim of the project is to test the prediction of the model against these known treatments and to develop a general model to describe the behaviour of the wood under different chemical and physical environments. This way, new treatments can be conceptually designed and pre-existing treatments (as for instance the patented "woodprotect" one) improved
Reeves, Christopher Thomas. "Kinetics and dynamics of adsorption on single crystal semiconductor and metal surfaces". Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3035962.
Texto completoGee, Adam Timothy. "The role of steps in the dynamics of dissociative adsorption at surfaces". Thesis, University of Southampton, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.310485.
Texto completo