Dissertations / Theses on the topic 'Molecular modeling'
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Dean, Delphine Marguerite Denise 1978. "Molecular electromechanics : modeling electrostatic forces between GAG molecules." Thesis, Massachusetts Institute of Technology, 2001. http://hdl.handle.net/1721.1/86649.
Full textIncludes bibliographical references (p. 81-83).
by Delphine Marguerite Denise Dean.
M.Eng.and S.B.
Dahlberg, Martin. "Molecular Modeling of Cardiolipin /." Stockholm : Department of Materials and Environmental Chemistry (MMK), Stockholm University, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-37613.
Full textAt the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 3: Submitted. Härtill 4 uppsatser.
Lovrić, Josip. "Molecular modeling of aerosols." Thesis, Lille 1, 2017. http://www.theses.fr/2017LIL10080/document.
Full textIn this thesis numerical methods are used to study the properties, described at the molecular level, of organic aerosols, especially marine aerosols, and their interaction with species in the atmosphere. The organisation of the organic matter in these aerosols plays a key role for their optical, chemical properties, and their ability to act as a cloud condensation nuclei.The first part reviews atmospheric context and the methods (classical molecular dynamics and hybrid quantum/classical approaches) used in this thesis. Then applications to three cases are detailed.Firstly, the organization, more particularly the orientation, of palmitic acid molecules adsorbed on a salt (NaCl) surface as a function of the fatty acid coverage and temperature has been studied using classical molecular dynamics (Gromacs package). The impact of the humidity on the structuration of this organic coating has been described in details, showing the existence of structured fatty acid island-like monolayers on NaCl surface.In a second study, the reactivity of NO2 with these heterogeneous marine aerosols has been investigated by a hybrid quantum/classical method (CP2K package), with taking into account the effect of the humidity.The last study is a classical molecular dynamics of n-butanol crystal, water accommodation at these surfaces and simulation of water jet collision with n-butanol surface. These simulations, complementary to experiments, were performed to better understand the fundamental role of the water-organic matter interaction on the properties of the aerosols and clouds
Swann, Andrew Thomas. "Characterization of polymer-supported homogeneous catalysts by molecular modeling." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26702.
Full textCommittee Chair: Ludovice, Pete; Committee Member: Grover, Martha; Committee Member: Jones, Christopher; Committee Member: Realff, Matthew; Committee Member: Sherrill, David. Part of the SMARTech Electronic Thesis and Dissertation Collection.
Sheremata, Jeff M. "Molecular modeling of heavy oil." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2001. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/MQ60497.pdf.
Full textKeller, Peter. "Mathematical modeling of molecular motors." Universität Potsdam, 2013. http://opus.kobv.de/ubp/volltexte/2013/6304/.
Full textFábIán, Balázs. "Molecular Modeling of Interfacial Phenomena." Thesis, Bourgogne Franche-Comté, 2018. http://www.theses.fr/2018UBFCD041.
Full textThe tools of numerical simulation enable the analysis of interfaces at themolecular scale, both in terms of their structure and their dynamic behavior.Thus, in my thesis work, I developed the PYTIM software that includes the mostpopular procedures for interfacial analysis at the molecular level, providing asolid foundation for research work on surfaces and interfaces.Using these methods, I investigated the dynamic behavior of molecules at theinterfaces of different biological and atmospheric systems of interest. Indoing so, I studied the correlation between the dynamics of molecules on thesurface and the corresponding intermolecular interactions. In addition, Iworked on the calculation of pressure profiles in simulated systems. Inparticular, the localization of an inherently non-local quantity, the pressure,represents a considerable technical difficulty. I have shown that the pressureprofiles can be calculated in systems containing point charges via the Harasimacontour with mesh Ewald methods (PME). Moreover, I showed how the rigidconstraints often used in simulations introduce a coupling between thetranslational degrees of freedom and the rotational degrees of freedom. Theconsequence of this coupling is that the kinetic energy tensor is no longerconstant, even in equilibrium systems, which -- if neglected -- can introducesignificant errors in the calculation of the surface tension.The methods developed during my thesis work provided means to study variousproblems, such as the distribution of the surface tension near the interface,the relation between the spinodal pressure and the minimum of the lateralpressure profile. They also enabled the investigation of the possible linksbetween the lateral pressure profiles and the mechanism of action of anestheticmolecules, thus providing a molecular basis for the hypothesis ofCantor.Finally, I also studied gas/solid equilibrium characterizing, by Monte Carlosimulation in the grand canonical ensemble, the trapping of ammonia moleculesin a clathrate under conditions of pressure and temperature representative ofextraterrestrial environments
Debrah, Duke A. "Molecular Modeling of Dirhodium Complexes." Digital Commons @ East Tennessee State University, 2014. https://dc.etsu.edu/etd/2426.
Full textVela, Llausí Sergi. "Computational Modeling of Molecular Magnetic Materials." Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/285357.
Full textEls materials moleculars han despertat molt d'interès en les últimes dècades degut a la seva possible aplicació en nous dispositius multifuncionals. Entre les diferents propietats que aquests materials poden presentar, una de les més típiques és el magnetisme, el qual sorgeix de la presència d’electrons desaparellats en les molècules que constitueixen el cristall tridimensional. El magnetisme té un observable macroscòpic, la susceptibilitat magnètica (Ji), que sol ser racionalitzada en termes microscòpics mitjançant el conjunt d'interaccions magnètiques JAB entre determinats parells de molècules. No obstant això, cap tècnica experimental permet aquesta correspondència directa i, per tant, la interpretació experimental de les propietats magnètiques sol requerir d’un posterior anàlisi des del punt de vista de la química computacional. La present tesi doctoral pretén doncs contribuir en el camp del magnetisme molecular i, més concretament, en com es poden utilitzar les eines de la química computacional per a modelitzar materials magnètics moleculars des de diferents perspectives. Amb aquest objectiu en ment, s’han racionalitzat les propietats magnètiques de diversos sistemes d'interès, que van des de compostos metal•lorgànics basats en ions de Cu(II) o de Co(II), radicals orgànics purs, compostos basats en l’estratègia sintètica de “metall-radical”, i finalment també materials de spin crossover basats en Fe(II). Al llarg de la tesi s'ha demostrat que la química computacional és una disciplina útil, capaç d'ajudar a la interpretació dels resultats experimentals i en la predicció de propietats interessants, especialment quan es treballa en estreta col•laboració amb els experimentadors. En particular, el procediment de primers principis Bottom-Up (FPBU, per les seves sigles en anglès), desenvolupat àmpliament en el nostre grup, és una eina útil per racionalitzar les propietats magnètiques de qualsevol material magnètic molecular. Per a aquest propòsit, la topologia magnètica (és a dir, la xarxa de JAB dins del cristall) és l'element clau. A més, hem analitzat diversos factors que afecten aquesta topologia magnètica, com els contraions, els radicals diamagnètics o l’efecte de la temperatura, mitjançant el la seva manifestació en les vibracions del cristall i en la contracció (expansió) que pateix al refredar-se (escalfar-se).
Callander, Derrick Bernard. "Molecular Modeling of Polymer Free Volume." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/7454.
Full textMD, Shafiquzzaman Teerakiat Kerdcharoen. "Molecular modeling of carbon nanotube junctions /." Abstract, 2007. http://mulinet3.li.mahidol.ac.th/thesis/2550/cd409/4838015.pdf.
Full textDapiaggi, F. "MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS." Doctoral thesis, Università degli Studi di Milano, 2018. http://hdl.handle.net/2434/545872.
Full textHuang, Tian He. "Investigation of cyclodextrin formulations by combined experimental and molecular modeling techniques." Thesis, University of Macau, 2018. http://umaclib3.umac.mo/record=b3952153.
Full textPatti, Alessandro. "Molecular Modeling of Self-Assembling Hybrid Materials." Doctoral thesis, Universitat Rovira i Virgili, 2007. http://hdl.handle.net/10803/8551.
Full textEl presente estudio tiene como principal objetivo estudiar bajo cuales condiciones los sistemas formados por un surfactante, un precursor inorgánico y un solvente, se auto-organizan para dar lugar a estructuras híbridas muy ordenadas. En particular nos proponemos individuar cuales son las características más importantes que los precursores inorgánicos deberían tener para poder observar la formación de materiales mesoporosos ordenados.
Simulaciones Monte Carlo en el colectivo canónico han sido utilizadas para analizar la agregación de los surfactantes en estructuras complejas, como micelas, cilindros organizados en forma hexagonal, o laminas, a partir de configuraciones totalmente desordenadas. Con particular interés hemos analizado el rango de condiciones que llevan a la formación de las estructuras cilíndricas, y estas mismas estructuras han sido comparadas en función de algunas importantes características morfológicas, como el tamaño de poro, el grosor de las paredes, la presencia y accesibilidad de los grupos funcionales en los poros. El modelo usado representa las moléculas de surfactante y de precursor inorgánico como cadenas de segmentos en una red tridimensional que discretiza el espacio en sitios de volumen unitario. Este modelo no entra en el detalle de las características físicas y químicas de las moléculas, pero permite reproducir su agregación en estructuras complejas en un tiempo de cálculo muy razonable. La separación de fase ha sido también evaluada recorriendo a una teoría de campo medio, la quasi-chemical theory, que, aunque no pueda predecir la formación de estructuras ordenadas, ha sido muy útil para confirmar los resultados de las simulaciones, sobretodo cuando no se observa formación de fases ordenadas.
El estudio de surfactantes distintos, uno modelado por una cadena lineal y otro con una cabeza ramificada, nos ha permitido evaluar algunas diferencias estructurales de los materiales obtenidos. La ramificación de la cabeza, que merecería un estudio más profundo del que hemos descrito en este trabajo, ha evidenciado unas interesantes consecuencias en el tamaño de los poros. Este mismo surfactante con cabeza ramificada ha sido elegido para la síntesis de agregados cilíndricos utilizados como templates en la formación, agregación, y condensación de una capa de sílica modelada a través de un modelo atomístico. En particular, hemos aislado uno de los cilindros presentes en los cristales líquidos de estructura hexagonal, y a su alrededor hemos simulado la formación de una capa de sílica utilizando un modelo atomístico. De esta forma, hemos obtenido un poro típico de una estructura mesoporosa más realista, sin necesidad de asumir una forma mas o menos cilíndrica del template, por ser este generado de la auto-agregación del surfactante.
Surfactants are amphiphilic molecules with a solvophilic head and a solvophobic tail. When the surfactant concentration in a given solution is high enough, the molecules aggregate between them to shield the solvophobic part from the contact with the solvent. Such aggregates can show very different sizes and shapes, according to the surfactant and the conditions of the system. The surfactants self-assembly, being due to an energetic and entropic compromise of their molecular structure, is fundamental to observe the formation of very ordered liquid crystals. In the presence of an inorganic precursor and depending on the interactions established between such a precursor and the surfactant, it is possible to synthesize a hybrid material. Hybrid materials are the key step for the formation of periodic ordered mesoporous materials, which can be obtained by eliminating the organic soft matter (the surfactants) from the inorganic framework. Periodic ordered mesoporous materials represent an important family of porous materials as they find a large number of applications in several industrial fields, such as separations, catalysis, sensors, etc. In the last decade, the range of potential applications has increased with the possibility of functionalizing the pore walls by incorporating organic groups during the synthesis, or with post-synthesis treatments.
In this work, we are interested in studying the formation of ordered materials when hybrid organic-inorganic precursors are used. Lattice Monte Carlo simulations in the NVT ensemble have been used to study the equilibrium phase behavior and the synthesis of self-assembling ordered mesoporous materials formed by an organic template with amphiphilic properties and an inorganic precursor in a model solvent. Three classes of inorganic precursors have been modeled: terminal (R-Si-(OEt)3) and bridging ((EtO)3-Si-R-Si-(OEt)3)) organosilica precursors (OSPs), along with pure silica precursors (Si-(OEt)4). Each class has been studied by analyzing its solubility in the solvent and the solvophobicity of the inorganic group.
At high surfactant concentrations, periodic ordered structures, such as hexagonally-ordered cylinders or lamellas, can be obtained depending on the OSPs used. In particular, ordered structures were obtained in a wider range of conditions when bridging hydrophilic OSPs have been used, because a higher surfactant concentration was reached in the phase where the material was formed. Terminal and bridging OSPs produced ordered structures only when the organic group is solvophilic. In this case, a partial solubility between the precursor and the solvent or a lower temperature favored the formation of ordered phases.
With particular interest, we have analyzed the range of conditions leaving to the formation of cylindrical structures, which have been evaluated according to the pore size distribution, the pore wall thickness, the distribution and the accessibility of the functional organic groups around the pores. The phase behavior has been also evaluated by applying the quasi-chemical theory, which cannot predict the formation of ordered structures, but was very useful to confirm the results of simulations, especially when no ordered structures were observed.
The study of the phase and aggregation behavior of two different surfactants, one modeled by a linear chain of head segments and the other modeled by a branched-head, permitted us to evaluate some structural differences of the materials obtained.
Ning, Zhanyu. "First principles quantitative modeling of molecular devices." Thesis, McGill University, 2011. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=97011.
Full textCette thèse présentera nos recherches théoriquessur les propriétés quantiques de transport électroniquedes jonctions de transport moléculaire. Cette analyse a été effectuéeà l'aide de méthodes ab initio atomiques qui sont validesdans les régimes non-linéaire et hors-équilibre.L'objectif est de rechercher non seulement une compréhensionqualitative des données expérimentales mais aussi quantitative. Les deux questions les plus importantesquant au travail théorique en électronique moléculaire sont:(i) quel est le bon modèle atomique pour simuler les dispositifsexpérimentaux? (ii) comment déterminer avec précisionles propriétés de transport quantique sans l'utilisation deparamètres phénoménologiques?Nos recherches sont centrées sur ces questions. Nous avonssystématiquement calculéles structures atomiques de jonctions moléculaires en effectuantla relaxation structurelle dans le cadre de la théorie de la fonctionnelle de la densité (DFT).Les calculs de transport quantique ont été reàlises encombinant la DFT avec les fonctions de Green hors-équilibre deKeldysh (NEGF).Les calculs sont directement comparésaux données expérimentales correspondantes. Notre conclusiongénérale est qu'un accord quantitatif entre les valeurs théoriqueset empiriques est possible si la structure atomique du contact estcorrectement déterminée.Nous avons calculé les propriétés hors-équilibred'injection de spin à travers un film d'octane-thiole en contactavec des électrodes en Ni, formant ainsi un systèmespintronique moléculaire.Les résultats obtenus par premiers principes nous fournissentune compréhension claire sur la façon dont les spins sontinjectés à partir des électrodes en Ni à la molécule par la liaisonNi-molécule. De plus, nous expliquonspourquoi la magnéto-résistance à effet tunnel décroîtrapidement avecune augmentation du potentiel électrique, et ce, de manière asymétrique.Finalement, nous démontrons que la théorie ab initiodu transport électronique est en mesure d'effectuer des comparaisonsquantitatives avec les données expérimentales.Nous avons constaté qu'un échantillonnage minutieux de la zonede Brillouin 2D de la surface du Ni est crucial afin d'obtenir desrésultats précis dans un tel système spintronique.Nous avons étudié le rôle de la formation du contact,ainsi que la structure atomique associée sur l'influence dutransport quantique dans le cas de plusieurs jonctions moléculaires.Nous démontrons que l'interface reliant les électrodes aux moléculescontrôle très sensiblement la conduction de charge.Il a été trouvé, pour les jonctions Au/BDT/Au, quel'atome d'hydrogène dans les groupes -SHpréfère énergétiquement la non-dissociation après la formationdu contact. En effet, ceci a été corroboré par la comparaison entreles donnéees calculées et mesurées des forces de rupture et desénergies de liaison.Les jonctions avec l'hydrogène non-dissocié (HND) donnentdes valeurs de conductances à l'équilibre de 0.054G$_0$ (structure d'équilibre) à0.020G$_0$ (structure étirée). Ces valeurs sontà l'intérieur d'un facteur de 2-5 aux données expérimentales actuelles.D'autre part, toutes les structures de contact H-dissociées --- quiont été les structures supposées dans la littérature --- résultenten des valeurs de conductancescalculées au moins un ordre de grandeur plus élevé que lesvaleurs empiriques.Le modèle HND réduit de manière significative l'écart entrela théorie et les expériences. Pour terminer, une conséquence de ce travail estle regroupement d'une base de données complète incluant des pseudo-potentielset des orbitales atomiques. Celle-ci a été soigneusement calibrée et est disponibleà toute la communauté DFT.
Peacock, Darren. "Parallelized multigrid applied to modeling molecular electronics." Thesis, McGill University, 2007. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=101160.
Full textOne of the difficulties of ab-initio calculations is that they can be extremely costly in terms of the computing time and memory that they require. For this reason, in addition to using appropriate approximations, sophisticated numerical analysis tech niques need to be used. One of the bottlenecks in the NEGF-DFT method is solving the Poisson equation on a large real space grid. For studying systems incorporating a gate voltage it is required to be able to solve this problem with nonperiodic boundary conditions. In order to do this a technique called multigrid is used. This thesis examines the multigrid technique and develops an efficient implementation for the purpose of use in the NEGF-DFT formalism. For large systems, where it is necessary to use especially large real space grids, it is desirable to run simulations on parallel computing clusters to handle the memory requirements and make the code run faster. For this reason a parallel implementation of multigrid is developed and tested for performance. The multigrid tool is incorporated into the NEGF-DFT formalism and tested to ensure that it is properly implemented. A few calculations are made on a benzenedithiol system with gold leads to show the effect of an applied gate voltage.
Harrell, Anthony F. "Molecular dynamic modeling and simulation for polymers." Thesis, Monterey, California. Naval Postgraduate School, 2012.
Find full textPolymers have been widely used in various engineering applications. For more than a quarter century, the materials have been utilized intensively for the binding materials for composites. The material properties of the binding materials called matrix materials play an important role for the composite material behaviors. As a result, the objective of this study was to understand the mechanical properties of polymers. In particular, the goal was to develop insights as to how a molecular level structure is connected to the bulk properties of materials assuming homogeneity. To this end, molecular dynamics was used to model and simulate the polymeric behaviors. Polymeric chains were modeled using the bead and spring model along with interacting potentials. The study examined the effects of different sizes, densities, and numbers of molecules per chain on the shear moduli of the polymers. Furthermore, some preliminary study was also conducted for metallic particle reinforced polymer composites.
Haberl, Florian Max. "Molecular modeling studies on signal transduction proteins." kostenfrei, 2008. http://www.opus.ub.uni-erlangen.de/opus/volltexte/2008/1083/.
Full textRai, Varun. "Molecular modeling of PEM fuel cell electrochemistry /." May be available electronically:, 2008. http://proquest.umi.com/login?COPT=REJTPTU1MTUmSU5UPTAmVkVSPTI=&clientId=12498.
Full textPlaxco, Kevin W. Goddard William A. "Protein-DNA interactions molecular modeling and energetics /." Diss., Pasadena, Calif. : California Institute of Technology, 1994. http://resolver.caltech.edu/CaltechTHESIS:11112009-144801757.
Full textAdvisor names found in the Acknowledgements pages of the thesis. Title from home page. Viewed 01/15/2010. Includes bibliographical references.
Harrell, Anthony F. "Molecular dynamic modeling and simulation for polymers /." [United States] : Storming Media, 2003. http://library.nps.navy.mil/uhtbin/hyperion-image/03sep%5FHarrell.pdf.
Full textRyno, Sean Michael. "Molecular-scale understanding of electronic polarization in organic molecular crystals." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/53919.
Full textĐjurdjević, Predrag (Predrag Dragutin). "Molecular dynamics modeling of orientation-induced nucleation in short alkanes : toward molecular modeling of flow-induced crystallization in polymers." Thesis, Massachusetts Institute of Technology, 2013. http://hdl.handle.net/1721.1/79557.
Full textTitle as it appears in MIT degrees awarded booklet, September 2012: Molecular simulation of primary nucleation and growth from oriented melts in polyethylene. Cataloged from PDF version of thesis.
Includes bibliographical references (p. 59-63).
The enhancement of the primary flow-induced nucleation rate in short chain alkanes (C20 and C150) has been examined for different levels of orientation by atomistic molecular dynamics simulations. The nucleation rate has been found to change drastically by varying average molecular orientation and temperature. For example, it is possible to accelerate nucleation kinetics by three orders of magnitude at the same temperature, but varying the average level of orientation (P2 (cos [Theta])) . The size of the critical nucleus has been found to increase with the level of undercooling Tm - T decrease, consistent with the classical nucleation theory. Our atomnistic molecular dynamics simulation model is even tractable at the small levels of undercooling, thus clearly demonstrating the effects of orientation (melt anisotropy) on nucleation kinetics when thermal nucleation is expected to be negligible. Furthermore, we calculate the influence of melt anisotropy on the growth rate. As expected, the growth rate is also altered by melt anisotropy. Furthermore, the growth rate maximum always occurs at the temperature above the nucleation kinetics maximum.
by Predrag Đjurdjević.
S.M.
Devkota, Batsal. "Structural studies of ribonucleoprotein complexes using molecular modeling." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/22713.
Full textCommittee Chair: Harvey, Stephen C; Committee Member: Hud, Nicholas V; Committee Member: McCarty, Nael A; Committee Member: Wartell, Roger M.
Stückenschneider, Kai [Verfasser]. "Molecular Modeling of Adsorptive Interactions between Small Organic Molecules and Zeolites / Kai Stückenschneider." München : Verlag Dr. Hut, 2014. http://d-nb.info/1055863079/34.
Full textFragnito, Francesco. "Kinematics modeling of molecular gas in NGC 3100." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amslaurea.unibo.it/13905/.
Full textLiu, Christopher. "Angstrom-sized gadgets computational modeling of molecular devices /." Diss., Restricted to subscribing institutions, 2009. http://proquest.umi.com/pqdweb?did=1998520801&sid=1&Fmt=2&clientId=1564&RQT=309&VName=PQD.
Full textSkalic, Miha 1990. "Deep learning for drug design : modeling molecular shapes." Doctoral thesis, Universitat Pompeu Fabra, 2019. http://hdl.handle.net/10803/667503.
Full textEl disseny de drogues novells es un procés complex que requereix trobar les molècules adequades, entre un gran ventall de possibilitats, que siguin capaces d’unir-se a la proteïna desitjada amb unes propietats fisicoquímiques favorables. Els mètodes d’aprenentatge automàtic ens serveixen per a aprofitar dades antigues sobre les molècules i utilitzar-les per a noves prediccions, ajudant en el procés de selecció de molècules potencials sense la necessitat exclusiva d’experiments. Particularment, l’aprenentatge profund pot sera plicat per a extreure patrons complexos a partir de representacions simples. En aquesta tesi utilitzem l’aprenentatge profund per a extreure patrons a partir de representacions tridimensionals de molècules. Apliquem models de classificació i regressió per a predir la bioactivitat i l’afinitat d’unió, respectivament. A més, demostrem que podem predir les propietats dels lligands per a una cavitat proteica determinada. Finalment, utilitzem un model generatiu profund per a disseny de compostos. Donada una forma d’un lligand demostrem que podem generar compostos similars i, donada una cavitat proteica, podem generar compostos que potencialment s’hi podràn unir.
Noel, Adam. "Modeling and analysis of diffusive molecular communication systems." Thesis, University of British Columbia, 2015. http://hdl.handle.net/2429/54906.
Full textApplied Science, Faculty of
Electrical and Computer Engineering, Department of
Graduate
Jin, Albert Yongwon. "Biologically driven molecular modeling for anticonvulsant drug design." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape10/PQDD_0007/NQ42948.pdf.
Full textJain, Surendra Kumar. "Molecular Modeling of Microporous and Templated Mesoporous Carbons." NCSU, 2008. http://www.lib.ncsu.edu/theses/available/etd-01072008-154034/.
Full textVan, Order Jon P. "Molecular modeling of intermediate order in polymer glasses." Diss., Georgia Institute of Technology, 1999. http://hdl.handle.net/1853/10134.
Full textAghaei, Amin. "Symmetry-Adapted Molecular Modeling of Nanostructures and Biomembranes." Research Showcase @ CMU, 2013. http://repository.cmu.edu/dissertations/295.
Full textKamaloo, Elaheh. "Molecular Modeling of Adsorbed NDMA in MFI Zeolites." Digital WPI, 2013. https://digitalcommons.wpi.edu/etd-theses/299.
Full textHilbig, Travis. "Scratch Modeling of Polymeric Materials with Molecular Dynamics." Thesis, University of North Texas, 2012. https://digital.library.unt.edu/ark:/67531/metadc149608/.
Full textPavurala, Naresh. "Oral Drug Delivery -- Molecular Design and Transport Modeling." Diss., Virginia Tech, 2013. http://hdl.handle.net/10919/53505.
Full textPh. D.
Soria, Martínez Rubén. "Modeling of local excitation processes in molecular nanojunctions." Thesis, Strasbourg, 2020. http://www.theses.fr/2020STRAE017.
Full textOne of the most remarkable applications of the tunnel effect is the Scanning Tunneling Microscope (STM), allowing to get the spatially and energetically map distribution of electrons on the surface of materials with nanometric resolution. Recent advances make it possible to exploit the tip of the STM as a source of local excitation of materials. The work presented in this manuscript aims to describe and model the phenomena involved in such excitation process. We present a modeling of the absorption spectra of phthalocyanine molecules lying on surfaces within the framework of the time-dependent density functional theory (TD-DFT). We show that spectroscopic analysis of the transitions between the ground state and the excited states of the molecule allows to characterize the stress inside the molecule. We also highlight a variety of excitation spectra depending on the location of the excitation of the molecule. We discuss the possibility of exploiting this phenomenon to characterize inter-molecular energy transport
Araújo, Ana Catarina Fernandes. "Molecular modeling of intermolecular interactions in acid hydrates." Master's thesis, Universidade de Aveiro, 2012. http://hdl.handle.net/10773/10947.
Full textEsta dissertação explora o mundo nanoscópico de pequenos agregados onde as pontes de hidrogénio têm um papel preponderantes usando métodos quânticos ab-initio. No capítulo introdutório, a área da química computacional é apresentada e algumas noções teóricas referentes aos métodos ab-initio, discutidas. No Capítulo 2, o desempenho de vários níveis de teoria é avaliado através do estudo de pequenos agregados de água. O capítulo 3 discute a influência dos critérios de optimização no resultado deste processo, alertando para erros comuns. No Capítulo 4, hidratos gasosos de ácido trifluoroacético (TFA), nas formas dissociada e não-dissociada, são apresentados. Um número mínimo de 4 moléculas de água é necessário para induzir a transferência do protão do TFA para a rede de moléculas de água adjacente . No entanto, 5 moléculas de água são necessárias para que o agregado dissociado se torne mais estável que o seu análogo não dissociado. O Capítulo 5 propõe um novo esquema para o cálculo ab-initio de valores de pKa. Este esquema serve-se de hidratos de ácido microsolvatado, nas formas dissociada e não dissociada, em modelo de solvatação contínuo, para calcular a energia livre de dissociação em solução. Para o conjunto de espécies testadas, incluindo 10 ácidos carboxílicos, 1 amina e 2 aminoácidos, o erro médio absoluto é 1.11, o declive experimental 1.2 e o coeficiente de correlacção 0.92, o que indica um nível de exactidão aceitável.
This dissertation concerns the study of small hydrogen bonded systems through the use of quantum mechanical ab-initio methods. In the introductory chapter, the field of computational chemistry is presented and some basic theoretical notions concerning ab-initio methods are discussed. In Chapter 2, the performance of various levels of theory is assessed through the study of small water clusters. Chapter 3 discusses the influence of optimization criteria in the outcome of the optimization procedure, warning against common pitfalls. In Chapter 4, gas-phase hydrates of trifluoroacetic acid (TFA), in both dissociated and undissociated forms, are presented. A minimum of 4 water molecules is necessary to induce proton transfer from TFA to the neighboring water molecule network. However, 5 water molecules are needed to render the dissociated hydrate more stable than its undissociated counterpart. Chapter 5 proposes a new scheme for the ab-initio calculation of pKa values. It uses microsolvated acid hydrates, in both dissociated and undissociated forms, within a continuum solvation model, to calculate the dissociation free energy in solution. For the data set used, including 10 carboxylic acids, 1 amine and 2 aminoacids, the mean usigned error (MUE) of calculated pKa values is 1.11, the experimental slope 1.2 and the correlation 0.92, which denotes a reasonable level of accuracy.
Bernard, Ayanna Malene. "Molecular modeling of poly(2-ethyl-2-oxazoline)." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/24793.
Full textCommittee Chair: Peter Ludovice; Committee Member: Amyn Teja; Committee Member: Arthur Ragauskas; Committee Member: William Koros; Committee Member: Yulin Deng.
Alwan, Michael Edward. "Molecular modeling studies of novel (beta)-lactamase inhibitors." Ann Arbor, Mich. : ProQuest, 2005. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:1455149.
Full textTitle from PDF title page (viewed Nov. 19, 2009). Source: Masters Abstracts International, Volume: 46-06, page: 3277. Adviser: John D. Buynak. Includes bibliographical references.
Luo, Jing. "Molecular modeling of sorption phenomena in environmental engineering." Diss., The University of Arizona, 2003. http://hdl.handle.net/10150/280483.
Full textFailali, Abdelmounaim. "Molecular modeling of organic phases after plutonium extraction." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR002.
Full textThe nuclear fuel after its dwell time in reactor still bears a substantial amount of recoverable U and Pu. The recovery and purification of these actinides is achieved using a hydro-metallurgical process known as PUREX (Plutonium Uranium Recovering by EXtraction). Based on Liquid-Liquid extraction techniques, this process requires the use of a specific molecule to extract Pu and U, the tri-n-butylphosphate TBP. N,N-dialkylamides (monoamides) are regarded as an alternative family of extractants to TBP, as they are well-known for their strong extraction ability of Pu(IV) and U(VI) elements. In addition to this, they show some interesting features, such as, the strong dependence of the extraction properties (distribution coefficient and selectivity) on the ligands structure as well as chemical conditions. In order to propose the best extracting molecule design for future fuel reprocessing plants, it is crucial to understand the relationship between the structure and the extraction ability. However, the radioactivity of these elements combined with their chemical complexity make the study of these phases experimentally a real challenge. Hence, molecular modeling appears to be the golden solution for getting new insights on this issue.In the first part of this thesis, a relativistic density functional theory study was performed to investigate the influence of the monoamides alkyl chain nature on the relative stability of Pu(IV) complexes. It was possible to reach a better understanding of the strong influence of amide structure on plutonium extraction. For both investigated amide-plutonium-nitrate complexes (inner and outer-sphere complexes), it was found that the introduction of a bulky alkyl group on the carbonyl side has a major impact on the complexation energy. The impact of the polarity of the solution was also investigated and found to be significant.In the second part, within the aim of studying more realistic systems, i.e systems containing long alkyl chains monoamides, heavy elements and other counter ions, and to go beyond the static picture of QM/DFT optimized geometries with molecular dynamics simulations, we have developed a consistent polarizable FF model for the solvent molecules (alkanes, monoamides) based solely on quantum chemical calculations. The chosen ab initio parameterization approach as well as the final force field are presented. Then, the results of molecular dynamics simulations were compared to available experimental macroscopic thermodynamics and structural properties, and show an excellent agreement, making the predictions of properties of pure monoamides reliable. Finally, preliminary MD simulations results for monoamides-dodecane mixtures (DEHiBA/dodecane and DEHBA/dodecane) are presented
Polen, Shane M. Polen. "Application of Molecular Modeling Techniques Towards the Development of Molecular Baskets and HER Catalysts." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1500564483601742.
Full textKolb, Gagliani Ellen. "Modeling Notch Pathway Mutations Underlying Adams-Oliver Syndrome." University of Cincinnati / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1627662064683772.
Full textLi, Yao. "Atomistic modeling of environmental aging of epoxy resins." Diss., Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/43633.
Full textWeber, Rebecca J. "Computational Modeling of Small Molecules." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc822766/.
Full textBjelkmar, Pär. "Modeling of voltage-gated ion channels." Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-63437.
Full textAt the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 3: Manuscript.
Mi, Xiaobing, and 密小兵. "Modeling of flows at nano scale." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2004. http://hub.hku.hk/bib/B31245857.
Full textMeyer-Massetti, Daniel Werner. "On the modeling of molecular mixing in turbulent flows /." kostenfrei, 2008. http://e-collection.ethbib.ethz.ch/eserv/eth:30503/eth-30503-02.pdf.
Full textVilaseca, i. Vidal Oriol. "Molecular modeling of interfacial properties of industrial relevant fluids." Doctoral thesis, Universitat Autònoma de Barcelona, 2012. http://hdl.handle.net/10803/129410.
Full textEn esta tesis doctoral se presenta la Teoría del Gradiente de Densidad (DGT) [van der Waals, 1894] combinada con una Ecuación de Estado (EoS) con base molecular la soft-SAFT [Blas y Vega, 1997], para predecir de forma simultánea el comportamiento del equilibrio de fases y las propiedades interfaciales de los fluidos industriales más representativos. Como todo método estadístico tiene que ser validado con los datos de simulación existentes en la literatura, ya que se supone que los métodos más precisos para describir el comportamiento de la materia en sí misma son los métodos de simulación. Una vez que el modelo ha sido validado, se ha aplicado para calcular simultáneamente los equilibrios de fases y las propiedades interfaciales de los fluidos industriales más representativos, tanto lejos como cerca de la región crítica. El modelo ha sido probado con fluidos moleculares como Lennard-Jones y con fluidos puros: n-alcanos, alcoholes, líquidos iónicos, refrigerantes, nitrilos, agua, dióxido de carbono y otras moléculas inorgánicas. Un paso adelante se ha hecho el cálculo de las propiedades interfaciales de las mezclas binarias de interés industrial de compuestos asociantes y no asociantes también de una manera predictiva, evitando la necesidad de ajustes adicionales. Las predicciones obtenidas con la DGT + soft-SAFT se han comparado con los datos de simulación molecular y los datos experimentales disponibles, además se han obtenido tres correlaciones del parámetro influencia como una función del número de carbono de los compuestos. Estas se han propuesto para los alcanos ligeros, los alcoholes de cadena corta y una familia de líquidos iónicos. Una vez que este paso se logra, los modelos se pueden utilizar con parámetros transferibles para predecir el comportamiento de otros compuestos de la misma familia, serie o con propiedades físicas similares. Para obtener más información sobre los fenómenos interfaciales de los líquidos iónicos, mediante el acoplamiento de la soft-SAFT con la DGT hemos predicho la temperatura, la densidad y la presión crítica de los líquidos iónicos más comunes. Esta es la primera vez que una EoS es acoplada a la DGT para calcular simultáneamente la tensión interfacial a temperaturas elevadas, mientras que captura el comportamiento asintótico cerca de la región crítica. Además, las propiedades de la superficie, como la entropía y la entalpía de superficie, se han derivado a partir de la dependencia de la tensión superficial con la temperatura, los resultados encontrados están de acuerdo cualitativamente con los valores reportados en la literatura tanto de datos de simulación como de las contribuciones experimentales. Finalmente un estudio de los distintos perfiles de densidad, incluyendo fluidos puros y diferentes tipos de mezclas binarias, se ha llevado a cabo para completar la revisión de los fenómenos interfaciales. Asimismo se presentan algunos perfiles de densidad con fenómenos de absorción y desorción en la interfase, dado que estos son de gran relevancia tanto para el control de procesos como para el transporte de gases y fluidos. En esta tesis se demuestra que el acoplamiento de una Ecuación de Estado con base molecular, la soft-SAFT [Blas y Vega, 1997] con la teoría del Gradiente de Densidad [van der Waals, 1894], se presenta como un método elegante para predecir las propiedades interfaciales de compuestos asociantes y no asociantes, así como de sus mezclas, con un mínimo esfuerzo computacional.
In this PhD thesis, the Density Gradient Theory (DGT) [van der Waals, 1894] combined with a molecular-based Equation of State (EoS); the soft-SAFT [Blas and Vega, 1997], was applied to simultaneously predict the phase behavior and the interfacial properties of industrial relevant fluids. As the equation is based in statistical mechanics, its approximations and assumptions were assessed against simulation data for the same underlying model. Once the model was validated, it was applied to simultaneously calculate the phase equilibria and the interfacial properties of some of the most representative industrial fluids, far from and close to the critical region. In particular, the model has been tested with molecular model fluids as Lennard-Jones chains, giving excellent agreement with simulation data, and then applied to different pure fluids, including: n-alkanes, light alkanols, ionic liquids, refrigerants, nitriles, water, carbon dioxide and ammonia, among others. A step forward has been done by calculating the interfacial properties of the binary mixtures of industrial interest, with associating and nonassociating compounds, in a predictive manner, avoiding the need of additional fitting, and providing information for systems for which there is not experimental data available. In addition, three correlations of the influence parameter as a function of the carbon number have been proposed for the light alkanes, light alkanols and one ionic liquid family, allowing for predictions of properties of compounds not included in the fitting procedure. A final novel contribution of this Thesis work is the prediction of the critical temperature, density and pressure of the most common used ionic liquids by using soft-SAFT coupled with the DGT. This is to our best knowledge the first time that an EoS is coupled to the DGT to calculate simultaneously the interfacial tension at elevated temperatures, while capturing the asymptotic behavior as the critical region is approached. Moreover, the surface properties, such as surface entropy and surface enthalpy, have been derived from the surface tension dependence on temperature, finding a very good agreement with the values reported in the literature from simulation and experimental contributions. Finally, a throughout study of the different density profiles, including single fluids and different binary mixtures, has been carried out to complete the description of the interfacial phenomena. Absorption and desorption density profiles are also presented given their importance in transport and process control. The work developed here demonstrates that coupling an accurate molecularbased equation of state for phase properties, the soft-SAFT equation, with a simple and accurate theory for interfacial properties, the Density Gradient Theory, is a reliable tool to simultaneously predict the phase and interfacial properties of nonassociating and associating compounds, as well as their mixtures with a very slight computational effort and great accuracy.