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Dissertations / Theses on the topic 'Molecular Sorption'

Author: Grafiati

Published: 5 June 2025

Last updated: 15 July 2025

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1

Calmiano, Mark Daniel. "Computer simulation of molecular sorption in zeolites." Thesis, University College London (University of London), 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.249244.

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2

Luo, Jing. "Molecular modeling of sorption phenomena in environmental engineering." Diss., The University of Arizona, 2003. http://hdl.handle.net/10150/280483.

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This research investigated the adsorption mechanisms of hydrophobic chlorinated contaminants in mineral micropores and on iron metal surfaces. Activated adsorption and desorption of trichloroethylene (TCE) in mineral micropores was studied using experimental and molecular modeling techniques. Adsorption of TCE on a silica gel adsorbent was measured using a frontal analysis chromatography technique at atmospheric and elevated fluid pressures. The results showed that the increase in pressure was able to rapidly induce the formation of a desorption resistant fraction. Grand Canonical Monte Carlo

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3

Mclaughlin, Keith. "Development of Improved Models for Gas Sorption Simulation." Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4916.

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Computational chemistry offers one the ability to develop a better understanding of the complex physical and chemical interactions that are fundamental to macro- and mesoscopic processes that are seen in laboratory experiments, industrial processes, and ordinary, everyday life. For many systems, the physics of interest occur at the molecular or atomistic levels, and in these cases, computational modeling and two well refined simulation techniques become invaluable: Monte Carlo (MC) and molecular dynamics (MD). In this work, two well established problems were tackled. First, models and potentia

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4

Scott, Gillian. "Sorption of phenols from aqueous solution by silica molecular sieves." Thesis, University of Edinburgh, 1987. http://hdl.handle.net/1842/12908.

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Scott, Sharon Elizabeth. "Computational Approaches to Studying Organic Cation Sorption to Organic Matter." The Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1594139918499603.

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6

Cloete, Valeska. "Impact of molecular structure on water vapour sorption properties in nanostructured polymeric films." Thesis, Stellenbosch : Stellenbosch University, 2011. http://hdl.handle.net/10019.1/17890.

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Thesis (PhD)--Stellenbosch University, 2011.<br>ENGLISH ABSTRACT: In this study, the use of surfactants, plate-like clays, organophilic molecules and side-chain crystallinity was investigated for their impact on the transport mechanisms of water vapour through polymer films. A model polymer latex, poly(styrene-co-butyl acrylate), was prepared using miniemulsion polymerization. Three different types of surfactants, sodium dodecyl benzene sulfonate (SDBS, an anionic surfactant), octyl phenol ethoxylate (OPE, a nonionic surfactant) and dodecyl ammonium- 3-butenoate (DA3B, a reactive surfact

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7

Ricci, Eleonora <1992&gt. "Thermodynamic and Molecular Simulation of Pure and Mixed Gas Sorption in Polymeric Membranes." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2020. http://amsdottorato.unibo.it/9393/1/Ricci_Eleonora_PhD_Dissertation_2020.pdf.

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The characterization of polymeric membranes for gas separation is often performed with pure-gas tests, which are poor predictors of the performance at multicomponent conditions. In this work, the Non-Equilibrium Lattice Fluid (NELF) model was applied to study mixed-gas sorption in traditional glassy polymers employed for CO2/CH4 separation, such as Cellulose Acetates, and innovative ones, such as polyimides (HAB-6FDA), Thermally Rearranged (TR) Polymers and Polymers of Intrinsic Microporosity (PIMs). The model results were validated against experimental data. Strong nonidealities are observed,

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8

Müter, Dirk. "Sorption von Fluiden in mesoporösen Silikamaterialien." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2010. http://dx.doi.org/10.18452/16121.

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Die geordneten mesoporösen Silikamaterialien SBA-15 und MCM-41 zeichnen sich durch lange zylindrische Poren aus, die auf einem 2D-hexagonalen Gitter arrangiert sind. Auf Grund dieser Eigenschaften finden sie vielfach Anwendung in der Industrie, bieten jedoch auch die Möglichkeit Sorptionsvorgänge und die dadurch induzierten Verformungen auf der Nanometerebene zu untersuchen. Dazu werden im ersten Teil dieser Arbeit Kleinwinkelröntgenstreuungsdaten mit Hilfe eines Formfaktormodells angefittet, um die Adsorption von Fluid in den Poren in Abhängigkeit vom Dampfdruck nachvollziehen zu können. B

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9

Linden, Lukas [Verfasser]. "Influence of molecular steric factors on the sorption of organic chemicals : [kulmulative Dissertation] / Lukas Linden." Halle, 2017. http://d-nb.info/1136325115/34.

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10

ZHENG, TAO. "MOLECULAR SIMULATION OF DIFFUSION AND SORPTION OF ALKANES AND ALKANE MIXTURES IN POLY[1-(TRIMETHYLSILYL)-1-PROPYNE]." University of Cincinnati / OhioLINK, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=ucin973701057.

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11

Forrest, Katherine A. "Understanding Gas Sorption Mechanisms in Metal–Organic Materials via Computational Experimentation." Scholar Commons, 2017. http://scholarcommons.usf.edu/etd/7023.

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Metal–organic materials (MOMs), a type of porous crystalline structure composed of organic ligands jointed with metal ions, have captured the interest of scientists as potentially useful in gas sorption applications. Some of the most crucial avenues of investigation are in H2 storage (for use as a clean burning fuel source) and CO2 capture and sequestration (to remove the greenhouse gas from the environment). A major advantage of MOMs for such applications is their high variability in terms of physical dimensions and chemical moieties, based on composition and synthesis co

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12

Semprini, Elvio, Patrizia Cafarelli, Stefanis Adriana De, and Anthony A. G. Tomlinson. "Competitive sorption of toluene and acetone on H-ZSM5 zeolite: comparison between molecular simulation calculation and experimental results." Diffusion fundamentals 6 (2007) 69, S. 1-2, 2007. https://ul.qucosa.de/id/qucosa%3A14249.

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13

Song, Xuefan. "Structural characterization and molecular modeling of the active aromatic polyamide layer in reverse-osmosis membranes." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASB024.

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Les membranes d’osmose inverse (OI) sont des membranes composites, dont la couche active de surface, directement responsable des performances de rétention, est en polyamide aromatique réticulé (PAA, épaisseur ∼200 nm), polymérisé sur un support poreux en polysulfone lui-même déposé sur une couche en polyester non tissé. L’osmose inverse est un procédé de plus en plus utilisé pour le traitement des effluents industriels mais le comportement des petits solutés organiques neutres reste difficile à prédire. Ce travail combine une approche expérimentale de caractérisation structurale de ce polymère

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14

Herrán, Fernando. "Validation, improvement and implementation of sorption mathematical models using a quartz crystal microbalance (QCM)." Thesis, Lyon 1, 2014. http://www.theses.fr/2014LYO10063.

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Ce travail de thèse a été réalisé, dans le cadre de la convention CIFRE 1538/2010, au sein d'adixen Vacuum Products (aVP) à Annecy (France). Il a été en partie financé par le projet S.P.A.M. (Surface Physics for Advanced Manufacturing). Il s'agit d'un projet ITN financé par le programme Pierre et Marie Curie de la Communauté Européenne rassemblant des partenaires universitaires et industriels dont aVP. L'objectif de ce programme était de contribuer à l'étude et au développement de la lithographie et en particulier la lithographie à ultraviolet extrême (EUVL). Ce travail porte sur la problémati

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Daniel, Christopher John. "The use of novel mesoporous molecular sieve MCM-41 for the sorption and separation of neutral and overbased sulphonate and phenate lubricant detergents." Thesis, De Montfort University, 2003. http://hdl.handle.net/2086/10765.

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An area of industry that exploits zeolites for separation purposes is that of the petroleum industry where zeolites are used in catalytic conversions as well as chromatographic separations of hydrocarbons. The development of large pore sized materials such as MCM-41 enables larger molecules to be separated by the process of size exclusion than by traditional zeolites. In this work, mesoporous materials were synthesised and characterised using powder x-ray diffraction and nitrogen surface studies and shown to have different pore sizes in the region of 2 nm to 6 nm. They were then compared to tr

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Mia, Shamim. "Biochar aging effects on nitrogen and phosphorus dynamics in grassland plants and soils: A molecular understanding of biochar properties and mechanisms." Thesis, The University of Sydney, 2018. http://hdl.handle.net/2123/18096.

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Soil amendment with biochar, a form of pyrogenic carbon, is increasingly advocated for its potentials including climate change mitigation and soil fertility improvement. However, our understanding of its long-term effects on nutrient cycling is incomplete. This thesis presents a molecular understanding of aging induced changes in biochar properties and how these changes relate to nitrogen (N) and phosphorus (P) dynamics in a grassland. The spectroscopic and chemical characterization of biochars showed that aging with hydrogen peroxide at different concentrations caused an incremental formation

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Cioce, Christian R. "Computational Investigations of Potential Energy Function Development for Metal-Organic Framework Simulations, Metal Carbenes, and Chemical Warfare Agents." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5666.

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Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these fra

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Hölck, Ole [Verfasser], Manfred H. [Gutachter] Wagner, and Dieter [Gutachter] Hofmann. "Gas Sorption and Swelling in Glassy Polymers Combining Experiment, Phenomenological Models and Detailed Atomistic Molecular Modeling / Ole Hölck ; Gutachter: Manfred H. Wagner, Dieter Hofmann." Berlin : Bundesanstalt für Materialforschung und -prüfung (BAM), 2008. http://d-nb.info/1122835973/34.

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Chen, Zongyuan. "Adsorption of radionuclides on engineered and geological barriers of high-level nuclear waste repositories : sorption experiments, spectroscopy study, geochemical modelling and molecular dynamics simulation." Nantes, 2014. http://www.theses.fr/2014NANT2081.

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L'objectif de cette thèse est de contribuer au développement de modèles de sorption des cations (Eu3+Cs+ et Ni2+) par les matériaux argileux pertinents et importants dans le contexte du stockage des déchets radioactifs de forte activité (barrières ouvragée et géologique). La modélisation géochimique se base sur le résultat d'expériences de type batch et d'études spectroscopiques effectuées en fonction des facteurs significatifs pouvant affecter le sorption (pH, impact de la complexation en solution) dans des conditions proches de celles attendues in-situ (système intact, atmosphère contrôlée).

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Hamm, Janice Botelho Souza. "Membranas de carbono suportadas para separação de gases." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2018. http://hdl.handle.net/10183/183298.

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A separação de gases é um processo que está presente na grande maioria das indústrias e a utilização de membranas vem ganhando cada vez mais importância e destaque. Neste trabalho foram fabricadas membranas de carbono suportadas em um tubo cerâmico de alumina TCB99 (99 % de alumina) a partir da pirólise (atmosfera inerte de N2) do polímero poli(éter imida) (PEI). A técnica de recobrimento por imersão foi utilizada para formar uma camada de solução polimérica sobre o suporte. Os filmes poliméricos e de carbono e as membranas de carbono suportadas foram caracterizados em relação à estrutura util

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21

Tietz, Christopher [Verfasser], Markus [Gutachter] Richter, and Roland [Gutachter] Span. "Modelling fluid mixtures : from an engineering correlation for LNG to molecular dynamics simulation of sorption phenomena / Christopher Tietz ; Gutachter: Markus Richter, Roland Span ; Fakultät für Maschinenbau." Bochum : Ruhr-Universität Bochum, 2020. http://d-nb.info/122468351X/34.

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22

Masavang, Supuksorn. "Sugar reduction in extruded cereal based products : impact of water content on the structure and molecular dynamics in such material." Thesis, Bourgogne Franche-Comté, 2019. http://www.theses.fr/2019UBFCK025/document.

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Les systèmes à base de biopolymères à faible teneur en humidité sont couramment rencontrés dans les aliments. Bien entendu, il est primordial de comprendre les bases physiques de leur qualité: texture, performances dans le temps ou en fonction de leur composition. Le vieillissement physique des systèmes composites rend les changements survenant dans le stockage des produits comestibles difficiles à prévoir. Les objectifs de ce travail étaient d'évaluer l'incidence de la présence de saccharose et de la teneur en eau de fabrication sur les propriétés physico-chimiques du produit fini. La stabili

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23

Leite, Adilson do Lago. "Migração de íons inorgânicos em alguns solos tropicais, com ênfase nos processos de sorção e difusão molecular." Universidade de São Paulo, 2001. http://www.teses.usp.br/teses/disponiveis/18/18132/tde-06102008-105639/.

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É crescente a demanda por materiais que atendam as exigências para construção de barreiras selantes (liners) em obras para disposição de resíduos. A utilização de solos tropicais para esta finalidade só não é maior por falta de conhecimento sobre muitas de suas características técnicas, principalmente a migração de contaminantes. Tentativas de melhoria das qualidades de solos supostamente inadequados também são importantes. Esta tese apresenta estudos sobre a migração dos íons \'CD POT.2+\', \'K POT.+\', \'CL POT.1-\' e \'F POT.-\' em latossolos residuais das formações Botucatu e Serra Geral e

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24

Tokhadzé, Nicolas. "Etude des phénomènes de sorption entre médicaments et dispositifs médicaux de la perfusion : approche empirique et fondamentale par simulation moléculaire." Thesis, Université Clermont Auvergne‎ (2017-2020), 2020. http://www.theses.fr/2020CLFAC006.

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Lors de la perfusion de médicaments via des dispositifs médicaux (DM) à base de matériaux polymères, des phénomènes de sorption peuvent entrainer une perte de principe actif (PA) et donc le risque de ne pas administrer la bonne dose au patient, induisant ainsi une diminution voire une perte de l’activité thérapeutique. Le but de ce travail était dans un premier temps d’étudier expérimentalement les interactions de trois PA (diazépam, paracétamol et insuline) avec des DM isolés et avec des DM au sein d’un montage complet de perfusion composé d’une seringue, d’un prolongateur et d’un cathéter. L

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25

Júnior, Silvio Vaz. "Estudo da sorção do antibiótico oxitetraciclina a solos e ácidos húmicos e avaliação dos mecanismos de interação envolvidos." Universidade de São Paulo, 2010. http://www.teses.usp.br/teses/disponiveis/75/75132/tde-30062010-155624/.

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Na atualidade estudos direcionados para a avaliação do risco químico e do impacto ambiental produzidos por compostos químicos de uso intensivo, como agrotóxicos, petroquímicos e fármacos, vêm ganhando importância por elucidarem as implicações ao meio ambiente e à saúde pública decorrentes deste uso pela sociedade moderna de forma a estabelecer parâmetros restritivos para suas aplicações, evitando-se danos posteriores. Este Estudo compreendeu as observações de sorção e de interação do antibiótico de uso animal e agrícola oxitetraciclina (OTC) com solos brasileiros e ácidos húmicos (AH) extraído

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Hellrup, Joel. "Pharmaceutical Nanocomposites : Structure–Mobility–Functionality Relationships in the Amorphous State." Doctoral thesis, Uppsala universitet, Institutionen för farmaci, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-300159.

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Amorphous materials are found in pharmaceutical formulations both as excipients and active ingredients. Indeed, these formulations are becoming an essential strategy for incorporating drugs into well-performing solid dosage forms. However, there is an unmet need of better understanding of the microstructure and component interactions in amorphous formulations to be able to design materials with improved functionalities. The aim of this thesis is to give deepened knowledge about structure-mobility-functionality relationships in amorphous for-mulations by studying composites produced from sugars

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Franz, Douglas M. "Simulation and Software Development to Understand Interactions of Guest Molecules inPorous Materials." Scholar Commons, 2019. https://scholarcommons.usf.edu/etd/7788.

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The effect of inclusion of explicit polarization is investigated through several theoret- ical studies of crystalline porous materials herein. In addition to the use of Monte Carlo simulation for such studies, a robust molecular dynamics software is presented which is suitable for analyzing time dependent properties of gases or other molecules in porous materials and other condensed phase systems. Metal-organic frameworks (MOFs) are the main focus of the work included here, a relatively young class of materials originally in- troduced in the early 1990s. These are usually three dimensional cry

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Rios, de Anda Agustin. "Influence of the solvent sorption, additivation, and chemical modification on the molecular mobility dynamics of Polyamide 6,6 amorphous phase and its consequences on the tensile and impact strength properties of this polymer." Thesis, Lyon 1, 2012. http://www.theses.fr/2012LYO10259/document.

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Ce travail s’inscrit dans le projet de développement des réservoirs essence pour voitures à partir des formulations Polyamide 6,6 (PA6,6). Le PA6,6 est un bon candidat pour des applications techniques car il possède des bonnes propriétés thermomécaniques rapportés à son poids. Ces formulations doivent montrer des bonnes propriétés barrière aux essences classiques, aux biofuels (essence contenant de l’éthanol) et aussi à l’eau qui est présente dans l’atmosphère, tout en ayant une bonne tenue aux chocs.Les enjeux scientifiques sont la meilleure compréhension des interactions entre le PA6,6 et de

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Rios, de Anda Agustin, and de Anda Agustin Rios. "Influence of the solvent sorption, additivation, and chemical modification on the molecular mobility dynamics of Polyamide 6,6 amorphous phase and its consequences on the tensile and impact strength properties of this polymer." Phd thesis, Université Claude Bernard - Lyon I, 2012. http://tel.archives-ouvertes.fr/tel-00933978.

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This work forms part of a project aimed to develop Polyamide 6,6(PA6,6)-based automotive fuel tanks. PA6,6 is a good candidate for technical applications since it possesses good thermo-mechanical properties compared to its weight. These formulations must exhibit good impermeable properties to classic gasoline, to biofuels (gasoline containing ethanol), and to water which is found in the atmosphere, while keeping good impact behavior.The scientific issues are the better understanding of PA6,6-solvent interactions in the case of a series of solvents having different sizes and polarities and also

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Kovalčíková, Hana. "Vliv změn v pórové struktuře betonu na aktuální trvanlivost ŽB a předpjatých konstrukcí." Master's thesis, Vysoké učení technické v Brně. Fakulta stavební, 2012. http://www.nusl.cz/ntk/nusl-225569.

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This master thesis deals with a durability of concrete, which has become the centre of the interests of international scientific insitutes during the last years. The resistence of reinforced concrete depends on the covercrete which the aggresive liquids and gases penetrate through from the environment to reinforcement. According to the ability of the covercrete to penetrate degradative species is possible to tell the durability of concrete constructions. In experimental part we look for the actual state of covercrete, ordinary and high strength, by combination of various experiments. We can fi

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Schenkel, Renate. "Sorption of small polar molecules on micro- and mesoporous zeolitic materials." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=971839387.

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Fergie-Woods, J. W. "NMR studies on the dynamics of small molecules in zeolite ZSM-5." Thesis, University of Bristol, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.355099.

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Darga, Alex. "Sorption isotherms of volatile molecules on micro- and mesoporous nanosized siliceous materials based on acoustic wave devices." Diss., lmu, 2007. http://nbn-resolving.de/urn:nbn:de:bvb:19-90934.

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Bitar, Manal. "Design d'un iprodione-MIP (molecularly imprinted polymer) : application à la pré-concentration des fongicides dans le vin." Thesis, Dijon, 2014. http://www.theses.fr/2014DIJOS066/document.

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Les travaux de thèse ont porté sur la synthèse d’un MIP (polymère à empreintes moléculaires) spécifique d’un fongicide se trouvant dans la majorité des vins français : l’iprodione. Pour extraire l’iprodione à partir du vin, un challenge important se présentait : le milieu hydroalcoolique est un solvant dipolaire alors que l’interaction du MIP avec l’iprodione se base sur des interactions dipôle-dipôle. Les premières études d’extraction de l’iprodione ont été faites sur un MIP obtenu par polymérisation en masse à partir du méthacrylamide et de l'éthylène glycol diméthacrylate (EGDMA). Le MIP ét

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Camboni, Federico [Verfasser], Igor M. [Gutachter] Sokolov, Benjamin [Gutachter] Lindner, and Joachim [Gutachter] Dzubiella. "Sorption and Diffusion of small molecules in polymeric media / Federico Camboni ; Gutachter: Igor M. Sokolov, Benjamin Lindner, Joachim Dzubiella." Berlin : Humboldt-Universität zu Berlin, 2020. http://d-nb.info/1208079948/34.

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Barakat, Hala. "Effet de la stérilisation par électrons accélérés sur les COC et sur l'impact des interactions avec des molécules actives." Thesis, Paris 11, 2013. http://www.theses.fr/2013PA114802/document.

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L’objectif de ce travail de thèse était d’étudier l’effet de la stérilisation par électrons accélérés sur les copolymères d’oléfines cycliques (COC), utilisés comme conditionnement de produits pharmaceutiques, ainsi que son impact sur les interactions avec des formulations pharmaceutiques. Grâce à la méthodologie analytique adoptée qui a fait appel à différentes techniques de caractérisation, telles que la chromatographie d’exclusion stérique, la chromatographie liquide haute performance à polarité de phases inversée, la spectroscopie infra rouge à transformée de Fourier, la microscopie à forc

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Darga, Alexander. "Sorption isotherms of volatile molecules on micro- and mesoporous nanosized siliceous materials based on acoustic wave devices : Determination of corresponding isosteric heats of adsorption." kostenfrei, 2008. http://edoc.ub.uni-muenchen.de/9093/.

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P, S. Shihabudeen. "Design of rotary, turbo-molecular and cryo-sorption pumping systems for vacuum laboratory." Thesis, 2014. http://ethesis.nitrkl.ac.in/6037/1/212ME5329-23.pdf.

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This project deals with study, design, construction and installation of Vacuum laboratory apparatus including preparation of lab manual for Vacuum Laboratory which is being set up under Refrigeration and Cryogenic Engineering Centre in NIT Rourkela. The Vacuum laboratory, a part of first year M.Tech (Cryogenics and Vacuum Technology) curriculum in Mechanical department, consists of twelve experiments in which six experiments will be designed and installed under this project. The proposed laboratory will help both the graduate and under graduate students of our institute to conduct different ex

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Huang, Wei shiang, and 黃韋翔. "The Investigation of Hydrophobic Organic Compound Sorption on Humic Substances with Size Fraction Molecular Weight." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/24002757303547171570.

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碩士<br>國立屏東科技大學<br>環境工程與科學系所<br>101<br>A recent, rapid population growth has caused additional domestic sewage, industrial and livestock wastewater, and pollutants to discharge into the environment. Estrogenic phenol compounds such as nonylphenol (NP), octylphenol (OP), bisphenol A (BPA), and polycyclic aromatic compounds such as phenanthrene and pyrene are hydrophobic and easily sorbed and partitioned on humic substances (HS) in sediment, which increases the impact on an aquatic environmental ecosystem. In this study, both water and sodium hydroxide (NaOH) solvents were used to extract HS

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(5929499), Kiran R. Bangari. "IN-SITU SPECTROSCOPIC INVESTIGATIONS OF MOLECULAR MECHANISMS ENABLING SORPTION OF DIOXINS AND PCBS BY SMECTITE CLAYS." Thesis, 2019.

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<p>Dioxins and poly-chlorinated biphenyl (PCB) compounds are high priority organic pollutants which are similar in structure and well known for their toxicity, bioaccumulation and persistence in the environment. Dioxins and PCBs have a high affinity for certain types of clay minerals. However, the molecular mechanism for the observed high affinity of these compounds to clay minerals is not well understood and has been the main focus of this research work. The mechanisms that govern dioxin-clay and PCB-clay interactions were investigated from two perspectives. First, the influence of selected

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Hölck, Ole [Verfasser]. "Gas sorption and swelling in glassy polymers : combining experiment, phenomenological models and detailed atomistic molecular modeling / vorgelegt von Ole Hölck." 2008. http://d-nb.info/987699806/34.

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Alamer, Badriah. "Design, Synthesis and Characterization of Functional Metal-Organic Framework Materials." Thesis, 2015. http://hdl.handle.net/10754/565110.

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Over the past few decades, vast majority of industrial and academic research throughout the world has witnessed the emergence of materials that can serve as ideal candidates for potential utility in desired applications, and these materials are known as Metal Organic Framework (MOFs). This exceptional new family of porous materials is fabricated by linkage of metal ions or clusters and organic linkers via strong bonds. MOFs have been awarded with remarkable interest and widely studied due to their inherent structural methodology (e.g. use of various metals, expanded library of organic building

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Sunkersett, Mohit R., Ian M. Grimsey, Stephen W. Doughty, John C. Osburn, Peter York, and Raymond C. Rowe. "The Changes In Surface Energetics With Relative Humidity Of Carbamazepine And Paracetamol As Measured By Inverse Gas Chromatography." 2001. http://hdl.handle.net/10454/3453.

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No<br>The surface energetic parameters of carbamazepine and paracetamol have been studied using inverse gas chromatography modified to produce dry and ambient conditions within the column. The values of the dispersive component of the surface free energy (¿DS) do not change significantly at the increased relative humidity. In contrast the specific component of the free energy of adsorption (-¿GSPA) as measured by polar probes, can either remain constant or decrease by up to 10%, depending on the material and the probe. This indicates that an increase in the relative humidity causes a decrease

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Schenkel, Renate [Verfasser]. "Sorption of small polar molecules on micro- and mesoporous zeolitic materials / Renate Schenkel." 2004. http://d-nb.info/971839387/34.

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SAX, JAMES E. "TRANSPORT OF SMALL MOLECULES IN POLYMER BLENDS: TRANSPORT-MORPHOLOGY RELATIONSHIPS (SORPTION, MICROSCOPY, GASES)." 1985. https://scholarworks.umass.edu/dissertations/AAI8509601.

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This thesis concerns itself with the influence of morphology on transport processes, specifically the prediction of effective diffusion coefficients of small penetrants (gases) in binary polymer blends of varying degrees of miscibility and microstructural order. Experimental results, modeling studies, and image analysis results are presented and compared. Several models are developed and critically evaluated with the help of previously published experimental data and new data obtained in this work. Completely random two-phase media are modeled in terms of Effective Medium Theory and a simple n

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Gupta, Ravi R. "Effect of carbon dioxide sorption on chain and small molecule diffusion in polymers." 2003. https://scholarworks.umass.edu/dissertations/AAI3110496.

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Compressible and supercritical fluids such as CO2 have gained popularity as a medium for polymer processing. The growing interest in such fluids is due to the attractive physical and chemical properties. Even though CO2 is an effective transient plasticizing solvent for most practical polymers, its limited solubility in them causes most processes to be heterogeneous in nature rendering mass transport as the rate-determining step. Extensive work has been done to understand the thermodynamics of CO 2-swollen polymers with limited attention towards quantifying the mass transport limitation in suc

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Yang, Yafan. "Molecular Modeling of Interfacial, Sorptive, and Diffusive Properties of Systems for Carbon Capture and Storage Applications." Diss., 2020. http://hdl.handle.net/10754/665964.

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Carbon capture and storage has been considered as a promising way to mitigate global warming by reducing greenhouse gas emissions. Understanding of the interfacial, sorptive, and diffusive properties of related systems are of significant importance. For example, interfacial tension controls the capillary forces in the caprock, which act to avoid upward migration of the stored fluid and play an important role in related enhanced oil recovery processes. The optimal design of many carbon capture and storage processes requires understanding the properties of porous media, e.g., clay and ker

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Schaffer, Mario. "On the possibility of using organic molecules in the characterization of subsurface processes." Thesis, 2013. http://hdl.handle.net/11858/00-1735-0000-001A-6C64-A.

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Tracertests stellen heute einen integralen Bestandteil im Repertoire der hydro(geo)logischen Charakterisierungstechniken dar. Insbesondere konservative Stoffe werden zur Bestimmung von hydraulischen Reservoir- und Aquiferparametern eingesetzt. Diese Stoffe verhalten sich weitestgehend inert und unterliegen somit nur vernachlässigbaren physikochemischen Wechselwirkungen während ihrer Verweilzeit im untersuchten Geosystem. Im Gegensatz dazu stellt der Einsatz nicht-konservativer organischer Stoffe als Tracer einen relativ neuen Ansatz dar, welcher das Potential birgt, zusätzliche Informationen z

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Darga, Alexander [Verfasser]. "Sorption isotherms of volatile molecules on micro- and mesoporous nanosized siliceous materials based on acoustic wave devices : determination of corresponding isosteric heats of adsorption / von Alex Darga." 2008. http://d-nb.info/990824098/34.

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