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Academic literature on the topic 'Grand Canonical Monte Carlo simulations'

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Published: 10 December 2022
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Journal articles on the topic "Grand Canonical Monte Carlo simulations"

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Ren, Ruichao, C. J. O'keeffe, and G. Orkoulas. "Sequential updating algorithms for grand canonical Monte Carlo simulations." Molecular Physics 105, no. 2-3 (January 20, 2007): 231–38. http://dx.doi.org/10.1080/00268970601143341.

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Kindt, James T. "Pivot-coupled grand canonical Monte Carlo method for ring simulations." Journal of Chemical Physics 116, no. 15 (April 15, 2002): 6817–25. http://dx.doi.org/10.1063/1.1461359.

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Koibuchi, Hiroshi, Nobuyuki Kusano, Atsusi Nidaira, Komei Suzuki, and Mitsuru Yamada. "Grand canonical Monte Carlo simulations of elastic membranes with fluidity." Physics Letters A 319, no. 1-2 (December 2003): 44–52. http://dx.doi.org/10.1016/j.physleta.2003.10.018.

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Woo, Hyung-June, Aaron R. Dinner, and Benoît Roux. "Grand canonical Monte Carlo simulations of water in protein environments." Journal of Chemical Physics 121, no. 13 (October 2004): 6392–400. http://dx.doi.org/10.1063/1.1784436.

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Cracknell, Roger F. "On the Sampling Method for Grand Canonical Monte Carlo Simulations." Molecular Simulation 13, no. 3 (September 1994): 235–40. http://dx.doi.org/10.1080/08927029408021987.

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Hansen, Niels, Sven Jakobtorweihen, and Frerich J. Keil. "Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system." Journal of Chemical Physics 122, no. 16 (April 22, 2005): 164705. http://dx.doi.org/10.1063/1.1884108.

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Sachin Krishnan, T. V., Sovan L. Das, and P. B. Sunil Kumar. "Transition from curvature sensing to generation in a vesicle driven by protein binding strength and membrane tension." Soft Matter 15, no. 9 (2019): 2071–80. http://dx.doi.org/10.1039/c8sm02623h.

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Pham, Tony, Katherine A. Forrest, Adam Hogan, Keith McLaughlin, Jonathan L. Belof, Juergen Eckert, and Brian Space. "Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations." J. Mater. Chem. A 2, no. 7 (2014): 2088–100. http://dx.doi.org/10.1039/c3ta14591c.

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Grand canonical Monte Carlo simulations of H2 sorption were performed in the metal–organic framework rht-MOF-1. The binding sites were revealed by combining simulation and inelastic neutron scattering data.
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Ruff, Imre, András Baranyai, Gábor Pálinkás, and Karl Heinzinger. "Grand canonical Monte Carlo simulation of liquid argon." Journal of Chemical Physics 85, no. 4 (August 15, 1986): 2169–77. http://dx.doi.org/10.1063/1.451110.

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Fábián, Balázs, Sylvain Picaud, Pál Jedlovszky, Aurélie Guilbert-Lepoutre, and Olivier Mousis. "Ammonia Clathrate Hydrate As Seen from Grand Canonical Monte Carlo Simulations." ACS Earth and Space Chemistry 2, no. 5 (March 9, 2018): 521–31. http://dx.doi.org/10.1021/acsearthspacechem.7b00133.

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Dissertations / Theses on the topic "Grand Canonical Monte Carlo simulations"

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Long, Garrett Earle. "Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation." Miami University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063.

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Aydogmus, Turkan. "Thermodynamic and transport properties of self-assembled monolayers from molecular simulations." Texas A&M University, 2004. http://hdl.handle.net/1969.1/3080.

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The purpose of the work is to employ molecular simulation to further extend the understanding of Self-Assembled Monolayers (SAMs), especially as it relates to three particular applications: organic-inorganic composite membranes, surface treatments in Micro-Electro-Mechanical Systems (MEMS) and organic-surface-modified Ordered Mesoporous Materials (OMMs). The first focus area for the work is the use of SAMS in organic-inorganic composite membranes for gas separations. These composite membranes, recently proposed in the literature, are based on the chemical derivatization of porous inorganic surfaces with organic oligomers. Our simulations achieve good qualitative agreement with experiment in several respects, including the improvement in the overall selectivity of the membrane and decrease in the permeance when increasing the chain length. The best improvement in the overall solubility selectivity is reached when the chains span throughout the pore. The second application focus is on the use of SAMs as coatings in MEMS devices. The work focuses on the modeling of adhesion issues for SAM coatings at the molecular level. It is shown that as the chain length is increased from 4 to 18 carbon atoms, the adhesion forces between two monolayers at the same separations decreases. The third application focus is on the use of SAMs for tailoring surface and structural properties of OMMs, in particular, porous silicas. A molecular study of structural and surface properties of a silica material with a 5 nm pore size, modified via chemical bonding of organosilanes with a range of sizes (C4, C8 and C18) is presented. Grand canonical MC simulations are employed to obtain nitrogen adsorption isotherms for unmodified and modified MCM-41 material models. Furthermore, the density profiles of alkyl chains and nitrogen molecules are analyzed to clarify the differences in the adsorption mechanisms in unmodified and modified materials. The position of the capillary condensation steps gradually shifted to lower pressure values with the increase in size of the bonded ligands, and this shift was accompanied by a gradual disappearance of the hysteresis loop. As the length of the bonded ligands is increased, a systematic decrease in the pore diameter is observed and the multi-layer adsorption mechanism in modified model materials diminishes.
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Lyubchyk, Andriy. "Gas adsorption in the MIL-53(AI) metal organic framework. Experiments and molecular simulation." Doctoral thesis, Faculdade de Ciências e Tecnologia, 2013. http://hdl.handle.net/10362/10932.

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Dissertação para obtenção do Grau de Doutor em Engenharia Química
FCT - PhD Fellowship at Universidade Nova de Lisboa, Department of Chemistry (bolsa N SFRH/BD/45477/2008); FCT Program, project PTDC/AAC-AMB/108849/2008; NANO_GUARD, Project N°269138; Programme “PEOPLE” – Call ID “FP7-PEOPLE-2010-IRSES”
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Lennox, Matthew James. "Industrially challenging separations via adsorption in metal-organic frameworks : a computational exploration." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/9929.

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In recent years, metal-organic frameworks (MOFs) have been identified as promising adsorbents in a number of industrially relevant, yet challenging, separations, including the removal of propane from propane/propylene mixtures and the separation of mixtures of xylene isomers. The highly tuneable nature of MOFs - wherein structures may be constructed from a variety of diverse building blocks – has resulted in the publication of a staggering number of frameworks incorporating a wide range of network topologies, pore shapes and pore diameters. As a result, there are a huge number of candidate adsorbents to consider for a given separation. Molecular simulation techniques allow the identification of those structural features and characteristics of a MOF which exert the greatest influence on the adsorption and separation of the compounds of interest, providing insights which can both guide the selection and accelerate the development of adsorbents for a specific application. The separation of propane/propylene mixtures via adsorption has typically focused on selective adsorption of the olefin, propylene, via specific olefin-adsorbent interactions. These propylene-selective MOFs result in processes which selectively remove the most abundant species in the process stream and are typically characterised by high heats of adsorption, resulting in large adsorption units and adsorbents which are difficult to regenerate. In this work, the capability of MOFs to selectively adsorb propane over propylene is explored, potentially allowing for the design of smaller and more energy-efficient adsorption units. By studying a range of different MOFs as well as carbon-based model pores, it was found that the low-pressure selectivity of the structure is determined by the strength of the electrostatic interaction between propylene and the framework, while the adsorptive preference at industrially-relevant pressures is dominated by the enhanced packing efficiency of propylene over propane. The confinement of C3 molecules, however, may be employed to negate this entropic advantage and guide the development of materials which selectively adsorb propane over propylene. It has recently been reported that the adsorptive preference of a MOF for one xylene isomer over another may be predicted based solely on the pore size distribution of the structure. In this work, the impact of pore size on selectivity was studied systematically in both one-dimensional model pore systems of varying geometries and analogous published MOF structures. The ability of the framework to discriminate between xylene molecules in these systems was found to be determined primarily by the different packing arrangements available to the different isomers – while small pores were found to favour the slimmest of the isomers, larger pores were found to favour the more compact ortho- isomer. Finally, the adsorption and diffusion of xylene isomers in a more complex MOF, UiO-66(Zr), was studied in depth. Simulations were able to correctly predict the previously-reported preference of the MOF for ortho-xylene (oX). The smaller volume of the oX molecule compared to the other isomers was found to be responsible both for an enhanced entropic contribution and higher guest-host interaction energies. The importance of framework flexibility in the diffusion of xylene isomers in UiO-66(Zr) was also explored, with distortion of the structure in response to interaction with adsorbed molecules found to be essential in allowing xylenes to diffuse through the pore space.
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Pham, Tony. "Theoretical Investigations of Gas Sorption and Separation in Metal-Organic Materials." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5759.

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Metal--organic frameworks (MOFs) are porous crystalline materials that are synthesized from rigid organic ligands and metal-containing clusters. They are highly tunable as a number of different structures can be made by simply changing the organic ligand and/or metal ion. MOFs are a promising class of materials for many energy-related applications, including H2 storage and CO2 capture and sequestration. Computational studies can provide insights into MOFs and the mechanism of gas sorption and separation. Theoretical studies on existing MOFs are performed to determine what structural characteristics leads to favorable gas sorption mechanisms. The results from these studies can provide insights into designing new MOFs that are tailored for specific applications. In this work, grand canonical Monte Carlo (GCMC) simulations were performed in various MOFs to understand the gas sorption mechanisms and identify the favorable sorption sites in the respective materials. Experimental observables such as sorption isotherms and associated isosteric heat of adsorption, Qst, values can be generated using this method. Outstanding agreement with experimental measurements engenders confidence in a variety of molecular level predictions. Explicit many-body polarization effects were shown to be important for the modeling of gas sorption in highly charged/polar MOFs that contain open-metal sites. Indeed, this was demonstrated through a series of simulation studies in various MOFs with rht topology that contain such sites. Specifically, the inclusion of many-body polarization interactions was essential to reproduce the experimentally observed sorption isotherms and Qst values and capture the binding of sorbate molecules onto the open-metal sites in these MOFs. This work also presents computational studies on a family of pillared square grid that are water-stable and display high CO2 sorption and selectivity. These MOFs are deemed promising for industrial applications and CO2 separations. Simulations in these materials revealed favorable interactions between the CO2 molecules and the SiF62- pillars. Further, the compound with the smallest pore size exhibits the highest selectivity for CO2 as demonstrated through both experimental and theoretical studies. Many other MOFs with intriguing sorption properties are investigated in this work and their sorption mechanisms have been discerned through molecular simulation.
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Nie, Yihan. "A multiphysics model for carbon nanotube based nanoelectromechanical contact switch." Thesis, Queensland University of Technology, 2018. https://eprints.qut.edu.au/122904/1/Yihan_Nie_Thesis.pdf.

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This research builds up a multiphysics molecular model for nano electromechanical contact switch in a gaseous environment. To predict the device dynamic properties precisely, multiple methods have been incorporated, including: grand canonical Monte Carlo method for adsorption phenomenon, atomistic moment theory for dynamic electric field, and molecular dynamic simulation for carbon nanotube deformation. Using such a model, the charge distribution has been characterized; the adsorption influence on the frequency change and damping ratio has been investigated. The model has a great potential in the future design of nano electromechanical system.
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Contreras, Camacho René Oliver. "Determinación del equilibrio líquido-vapor de agua, aromáticos y sus mezclas mediante simulación molecular." Doctoral thesis, Universitat Rovira i Virgili, 2002. http://hdl.handle.net/10803/8507.

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La simulación molecular presenta la ventaja de ofrecer un marco teórico importante para predecir propiedades termodinámicas y de transporte de fluidos con aplicaciones industriales. En este trabajo, se explotó está ventaja para predecir el equilibrio líquido vapor de agua, compuestos aromáticos y sus mezclas a condiciones tanto sub- como supercríticas. Se realizó una comparación de diferentes potenciales intermoleculares conocidos mediante el cálculo de propiedades termodinámicas de sistemas puros que sirvió de punto de partida para llevar a cabo una optimización de parámetros transferibles para un potencial intermolecular de agua y compuestos aromáticos. En el caso de agua, se llevo a cabo el análisis y evaluación de propiedades termodinámicas de un modelo simple de agua. En este modelo, las contribuciones electrostáticas se aproximan mediante interacciones de corto alcance en vez de las típicas fuerzas de Coulomb de largo alcance. En general, se han encontrado grandes desviaciones con respecto a los datos experimentales, tal como un valor de temperatura crítica de 360K, valor 50% alejado del valor experimental. Debido a que estos resultados nos indican la importancia de incluir las fuerzas de Coulomb en el modelo molecular empleado para reproducir correctamente las propiedades de agua, el trabajo de investigación se ha enfocado en la optimización de los parámetros de los potenciales TIP4P y SPC/E. Los resultados obtenidos muestran que es posible encontrar una mejor aproximación al punto crítico experimental a partir de la optimización del modelo SPC/E. Sin embargo, el buen acuerdo con los experimentos del modelo original a condiciones ambiente se pierde usando los parámetros del modelo optimizado. Por otro lado, la estimación de propiedades de compuestos aromáticos esta de acuerdo con los datos experimentales permitiendo la reproducción de la densidad de líquido saturado, presión de saturación y entalpía de vaporización para compuestos puros. Finalmente, en el caso de mezclas se ha aplicado el conjunto de parámetros obtenidos para aromáticos. Las propiedades termodinámicas de la mezcla binaria aromático-aromático y aromático agua son analizadas en un amplio rango de temperaturas y presiones. Las desviaciones encontradas entre los valores calculados y los experimentales sugieren aplicar un mejor método de optimización para sistemas puros o por otro lado, promover un potencial de interacción intermolecular más sofisticado. Las estimaciones a condiciones cercanas al punto crítico están en buen acuerdo con los datos experimentales.
La simulació molecular presenta l'avantatge d'oferir un marc teòric important per a cercar propietats termodinàmiques i de transport de fluids amb aplicacions industrials. En aquest treball es va explotar aquesta avantatge per predir l'equilibri líquid vapor d'aigua, components aromàtics i les seves mescles, tant a condicions sub com supercrítiques. Es va realitzar una comparació de diferents potencials intermoleculars, coneguts mitjançant el càlcul de propietats termodinàmiques de sistemes purs, que ha servit de punt de sortida per portar a terme una optimització de paràmetres transferibles per a un potencial intermolecular de propietats termodinàmiques d'un model simple d'aigua. En aquest model, les contribucions electrostàtiques s'aproximen mitjançant interaccions de curt abast en lloc de les típiques forces de Coulomb de llarg abast. En general, s'ha trobat grans desviacions respecte a les dades experimentals, tal com un valor de temperatura crítica de 360K, valor 50% allunyat del valor experimental. Degut a que aquests resultats ens indiquen la importància d'incloure les forces de Coulomb en el model molecular emprat per reproduir correctament les propietats d'aigua, el treball d'investigació s'ha enfocat en l'optimització dels paràmetres dels potencials TIP4P i SPC/E. Els resultats obtinguts mostren que és possible trobar una millor aproximació al punt crític experimental a partir de l'optimització del model SPC/E. No obstant, el bon acord amb els experiments del model original a condicions ambientals es perden usant els paràmetres del model optimitzat. Per altre banda, l'estimació de propietats de compostos aromàtics esta d'acord amb les dades experimentals permetent la reproducció de la densitat de líquid saturat, pressió de saturació i entalpia de vaporització per a compostos purs mitjançant el potencial AUA-Aromátics proposat. Finalment, en el cas de mescles s'ha aplicat el conjunt de paràmetres obtinguts per aromàtics. Les propietats termodinàmiques de la mescla binària aromàtic-aromàtic i aromàtic-aigua són analitzades en un ample rang de temperatures i pressions. Les desviacions trobades entre els valors calculats i els experimentals suggereixen aplicar un millor mètode d'optimització per a sistemes purs o, per altre banda, promoure un potencial d'interacció intermolecular més sofisticat. Les estimacions en condicions properes al punt crític tenen un bon acord amb les dades experimentals.
Molecular simulation presents the advantage of providing a unified theoretical framework to model fluid properties for industrial applications. In this work we exploit this advantage to predict thermodynamic properties of pure water and aromatics and their mixtures at sub- and supercritical conditions. A comprehensive comparison of different intermolecular potentials has been carried out in order to analyze model predictions for pure component properties. In addition, an optimization of transferable parameters has been performed for an intermolecular potential for aromatics and water. In the case of water, an analysis and evaluation of the thermodynamic properties of a simple model has been performed. In this model, the electrostatic contributions are approximated by short-range interactions instead of the typical long-range Coulombic forces. On the whole, we found huge deviations with experimental data, such as a critical temperature value of 360K, 50% far away from the experimental value. Since, these calculations indicate the importance of including the electrostatic contribution in order to correctly model water, we also focus on reproducing critical properties from an optimization of the well known TIP4P and SPC/E water model parameters. Results obtained show that a better approximation to the critical point prediction is possible from the optimization of the SPC/E parameters, however, the good agreement with experiments for the original model at room conditions vanishes using the optimized parameters. On the other hand, thermodynamic property estimations of aromatic molecules are in good agreement with experimental data and we are able to reproduce saturation liquid densities, saturation pressures, vaporization enthalpies and liquid structure for pure compounds. Finally, in the case of mixtures, we applied the optimized set of parameters obtained for aromatics. The thermodynamic properties of binary aromatic-aromatic and aromatic water mixtures are analyzed over a wide range of temperatures and pressures. Deviations between the predicted and experimental values are found at low temperatures and high densities suggesting that a better optimization process needs to be performed for the pure systems or a more sophisticated intermolecular interaction potential is needed. Nevertheless, the estimations close to critical conditions are in good agreement with experimental data.
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Bernardin, Frederick E. "Application of Semi-Grand Canonical Monte Carlo (SGMC) methods to describe non-equilibrium polymer systems." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42428.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2007.
Includes bibliographical references.
Understanding the structure of materials, and how this structure affects their properties, is an important step towards the understanding that is necessary in order to apply computational methods to the end of designing materials to fit very specific needs. Such needs include specific optical and mechanical properties. In polymers, the ability to easily create orientation through a variety of processes allows the production of materials that, while chemically similar, exhibit a wide variety of optical and mechanical properties. The ability to illuminate the connections between structure and optical or mechanical properties depends on the ability to reliably interpret a wide variety of experimental measurements. I assert that thermodynamic consistency and energy minimization is an integral part of this endeavor; reliable analyses of structure and properties are built upon the foundation of a minimum-free-energy ensemble of configurations that reproduces the experimental results. This project encompasses three goals, which make up this thesis: 1) to show how sets of experimental measurements are integrated into simulations to produce thermodynamically consistent, minimum-free-energy ensembles; 2) to show how these ensembles can characterize the conformations of macromolecules, which are not available from direct simulation; 3) to show how dynamic processes, which create inhomogeneous systems can be incorporated, along with experimental structural measurements, into thermodynamically consistent, minimum-free-energy ensembles. To achieve the first of these goals, we describe the application of the Semi-Grand Canonical Monte Carlo (SGMC) method to analyze and interpret experimental data for non-equilibrium polymer melts and glasses. Experiments that provide information about atomic-level ordering, e.g. birefringence, are amenable to this approach.
(cont.) Closure of the inverse problem of determining the structural detail from limited data is achieved by selecting the lowest-free-energy ensemble of configurations that reproduces the experimental data. The free energy is calculated using the thermodynamic potential of the appropriate semi-grand canonical (SGC) ensemble ... , as defined by the experimental data. To illustrate the method we examine uniaxially oriented polyethylene melts of average chain length up to C400. The simulation results are analyzed for features not explicitly measured by birefringence, such as the density, torsion angle distribution, molecular scale orientation and free energy, to understand more fully the underlying features of these non-equilibrium states. The stress-optical rule for polyethylene is evaluated in this way. The second goal is achieved through multi-scale modeling, which requires the selection and preservation of information crucial to understanding the behavior of a system at appropriate length and time scales. For a description of processed polymers, such a model must successfully link rheological properties with atomic-level structure. We propose a method for the calculation of an important rheological state descriptor, the configuration tensor , from atomistic simulations of oligomers. The method requires no adjustable parameters and can describe anisotropic polymer conformations at conditions of significant deformation. We establish the validity of the atomistic-to-macromolecular scaling by comparing the consistency of macromolecular predictions of among different polyethylene (PE) oligomer systems. We use this method with the previously reported Semi-Grand Canonical Monte Carlo (SGMC) method to deduce macromolecular and atomic-level structural information interchangeably for systems with flow-induced orientation. Introducing the ability to model arbitrary points in a dynamic process fulfills the third goal elaborated above.
(cont.) Because the characteristic relaxation times of processed polymer chains often span several orders of magnitude, it is commonly the case that partial relaxation of the chains is frozen into the final product. We report results of molecular simulations by the Semi-grand Canonical Monte Carlo (SGMC) method to study the orientation-dependent elasticity of glassy polystyrene as a function of both the system-average degree of orientation and the degree of relaxation of chain ends at a constant average degree of orientation, in accord with the tube model of Doi and Edwards. Our simulations reproduce quantitatively the experimentally observed changes in the tensile modulus E33 as a function of both average orientation and inhomogeneity of the orientation due to partial relaxation. The results show that the partial relaxation of the polymer chains is sufficient to explain the observed variation of mechanical properties for samples that differ in processing history, yet have the same observed birefringence.
by Frederick E. Bernardin, III.
Ph.D.
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O'Keeffe, Christopher James. "Spatial updating of grand canonical Monte Carlo algorithms generalization to soft-core potentials, binary fluids, and parallel implementation /." Diss., Restricted to subscribing institutions, 2008. http://proquest.umi.com/pqdweb?did=1619833461&sid=1&Fmt=2&clientId=1564&RQT=309&VName=PQD.

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Faro, Tatiana Mello da Costa 1987. "Nanoestruturas de carbono para o armazenamento de hidrogênio : estudos computacionais." [s.n.], 2015. http://repositorio.unicamp.br/jspui/handle/REPOSIP/248875.

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Orientadores: Munir Salomão Skaf, Vitor Rafael Coluci
Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química
Made available in DSpace on 2018-08-26T20:42:42Z (GMT). No. of bitstreams: 1 Faro_TatianaMellodaCosta_D.pdf: 8054394 bytes, checksum: ce0d79df42ce453ffc39b51bf0ad1094 (MD5) Previous issue date: 2015
Resumo: Atualmente, a economia mundial depende do uso de combustíveis fósseis para a geração de energia. Esse modelo apresenta problemas ambientais graves, uma vez que o petróleo é um material não-renovável e muito poluente. O gás hidrogênio apresenta-se como uma alternativa promissora para substituir os combustíveis utilizados atualmente devido a um conjunto de características positivas: ele é atóxico, tem uma alta densidade energética gravimétrica e gera apenas água como produto de sua combustão. Apesar de tais vantagens, ele ainda não é utilizado comercialmente em larga escala. O maior empecilho tecnológico para que o hidrogênio possa substituir os combustíveis fósseis está no seu armazenamento. Existem diversas propostas para armazenar o hidrogênio, como tanques contendo o hidrogênio nas formas de gás pressurizado ou de líquido, além de sistemas sólidos que permitam a sua adsorção. Todavia, nenhum sistema construído até então foi capaz de armazenar o hidrogênio de forma tão barata, segura e eficaz quanto seria necessário. Nanoestruturas de carbono são vistas como uma boa alternativa para construir dispositivos de armazenamento de hidrogênio baseados na fisissorção. Os nanopapiros de carbono, formados por folhas de grafeno enroladas no formato de um papiro, são considerados particularmente promissores para armazenar o hidrogênio, uma vez que possuem uma alta área superficial, extremidades abertas e distâncias intercamadas facilmente controláveis. Na primeira etapa deste trabalho, realizamos simulações de Dinâmica Molecular (MD) para estudar a dinâmica e a estabilidade de diversos nanopapiros em função de alguns dos seus parâmetros estruturais. Posteriormente, aplicamos o método de Monte Carlo Grand-Canônico (GCMC) para estudar o processo de adsorção de hidrogênio em nanopapiros selecionados, de forma a caracterizar quantitativamente e qualitativamente as fases adsorvidas
Abstract: Presently, the world economy depends on the use of fossil fuels to generate energy. This model presents serious environmental problems, since petroleum is a non-renewable and very pollutant material. Hydrogen gas presents itself as a promising alternative to substitute the fuels currently used due to a few positive characteristics: it is non-toxic, possesses a high gravimetric energetic density and only generates water as a combustion byproduct. In spite of all these advantages, hydrogen still isn't used commercially in a large scale. The biggest technological drawback for hydrogen to substitute fossil fuels is in its storage. There are many proposed ways to store hydrogen, such as tanks containing highly pressurized or liquid hydrogen, or solid systems that allow its adsorption. However, no system built up to the date had been able to store hydrogen as cheap, safe and efficiently as necessary. Carbon nanostructures are seen as a good alternative to build hydrogen storage devices based on physisorption. Carbon nanoscrolls, formed by graphene sheets scrolled in a papirus-like shape, are considered as particularly promising adsorption materials, since they possess a high surface area, open edges and easily controllable interlayer distances. In the first step of this work, we made Molecular Dynamics (MD) simulations to study the dynamics and the stability of several nanoscrolls as a function of their structural parameters. Subsequently, we used the Grand-Canonical Monte Carlo (GCMC) method to study the hydrogen adsorption process in selected nanoscrolls, as to characterize the adsorbed phases quantitatively and qualitatively
Doutorado
Físico-Química
Doutora em Ciências
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Books on the topic "Grand Canonical Monte Carlo simulations"

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Allen, Michael P., and Dominic J. Tildesley. Monte Carlo methods. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0004.

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The estimation of integrals by Monte Carlo sampling is introduced through a simple example. The chapter then explains importance sampling, and the use of the Metropolis and Barker forms of the transition matrix defined in terms of the underlying matrix of the Markov chain. The creation of an appropriately weighted set of states in the canonical ensemble is described in detail and the method is extended to the isothermal–isobaric, grand canonical and semi-grand ensembles. The Monte Carlo simulation of molecular fluids and fluids containing flexible molecules using a reptation algorithm is discussed. The parallel tempering or replica exchange method for more efficient exploration of the phase space is introduced, and recent advances including solute tempering and convective replica exchange algorithms are described.
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Book chapters on the topic "Grand Canonical Monte Carlo simulations"

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Kindt, James T. "Grand Canonical Monte Carlo Simulations of Equilibrium Polymers and Networks." In ACS Symposium Series, 298–312. Washington, DC: American Chemical Society, 2003. http://dx.doi.org/10.1021/bk-2003-0861.ch019.

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Jung, Dong Hyun, Dae Jin Kim, Tae Bum Lee, Ja Heon Kim, and Seung Hoon Choi. "Grand Canonical Monte Carlo Simulations for the Prediction of Adsorption Capacity of Hydrogen in MOFs." In Solid State Phenomena, 1693–96. Stafa: Trans Tech Publications Ltd., 2007. http://dx.doi.org/10.4028/3-908451-31-0.1693.

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Thommes, M., M. Schoen, and G. H. Findenegg. "Critical depletion of pure fluids in colloidal solids: Results of experiments on EURECA and grand canonical Monte Carlo simulations." In Lecture Notes in Physics, 51–59. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/bfb0102512.

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Nakamoto, Takamichi. "Prediction of Quartz Crystal Microbalance Gas Sensor Responses Using Grand Canonical Monte Carlo Method." In Computational Methods for Sensor Material Selection, 93–111. New York, NY: Springer US, 2009. http://dx.doi.org/10.1007/978-0-387-73715-7_4.

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Chen, Zhengzheng, and Chao Wu. "Ab Initio-Based Stochastic Simulations of Kinetic Processes on Surfaces." In Advances in Chemical and Materials Engineering, 28–60. IGI Global, 2016. http://dx.doi.org/10.4018/978-1-5225-0290-6.ch003.

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We briefly present the theoretical framework of a hierarchical multi-scale approach, which is an ab initio-based stochastic method, and its applications to several chemical/physical kinetic processes on metallic surfaces. We first introduce necessary theoretical basis of ab initio and Monte Carlo (MC) methods, and then illustrate different Monte Carlo algorithms for important ensembles, including canonical and grand canonical ensembles. In the following section, we describe two important protocols which are essential to integrate ab initio data and MC models. Two examples are presented in order to elucidate the power of this multi-scale approach. The first example focuses on the combination of kinetic Monte Carlo and transition state theory. We discuss the detailed processes of performing kinetic Monte Carlo simulation on atomic diffusion on alloyed surface, including some technical aspects. In the second example, we presents a different way to account for the local environment-sensitive metal-catalyzed O2 dissociation reactions using combinatory techniques including cluster expansion and grand canonical Monte Carlo methods. This approach provides steady-state rates and rate derivatives that are comparable with experiments. Moreover, the connection between the feasible mechanisms and the observed kinetic behaviors can now be built.
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Tanguy, Dome. "Monte Carlo Methodology for Grand Canonical Simulations of Vacancies at Crystalline Defects." In Applications of Monte Carlo Method in Science and Engineering. InTech, 2011. http://dx.doi.org/10.5772/15838.

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Panagiotopoulos, Athanassios. "Gibbs Ensemble and Histogram Reweighting Grand Canonical Monte Carlo Methods." In Simulation Methods for Polymers. CRC Press, 2004. http://dx.doi.org/10.1201/9780203021255.pt6.

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"Gibbs Ensemble and Histogram Reweighting Grand Canonical Monte Carlo Methods." In Simulation Methods for Polymers, 304–33. CRC Press, 2004. http://dx.doi.org/10.1201/9780203021255-15.

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Maurin, G., P. L. Llewellyn, and R. G. Bell. "CH4 adsorption in Faujasite systems: Microcalorimetry and Grand Canonical Monte Carlo simulations." In Studies in Surface Science and Catalysis, 335–42. Elsevier, 2007. http://dx.doi.org/10.1016/s0167-2991(07)80044-9.

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Coasne, B., A. Grosman, C. Ortega, and R. J. M. Pellenq. "Physisorption in nanopores of various sizes and shapes : A Grand Canonical Monte Carlo simulation study." In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI), 35–42. Elsevier, 2002. http://dx.doi.org/10.1016/s0167-2991(02)80217-8.

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Conference papers on the topic "Grand Canonical Monte Carlo simulations"

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Tyllianakis, Emmanuel, Emmanuel Klontzas, Georgios K. Dimitrakakis, George E. Froudakis, George Maroulis, and Theodore E. Simos. "Gas Adsorption and Separation by Employing Grand Canonical Monte Carlo Simulations." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3225326.

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Lee, Eonji, Ji-hyung Han, Rakwoo Chang, and Taek Dong Chung. "Grand-canonical Monte Carlo simulation study of polyelectrolyte diode." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4772152.

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Al Ismail, Maytham, and Roland N. Horne. "Modeling Adsorption of Gases in Nanoscale Pores Using Grand Canonical Monte Carlo Simulation Techniques." In SPE Annual Technical Conference and Exhibition. Society of Petroleum Engineers, 2014. http://dx.doi.org/10.2118/170948-ms.

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Adesida, Adelola Gbemisola, I. Akkutlu, Daniel E. Resasco, and Chandra Shekhar Rai. "Characterization of Barnett Shale Kerogen Pore Size Distribution using DFT Analysis and Grand Canonical Monte Carlo Simulations." In SPE Annual Technical Conference and Exhibition. Society of Petroleum Engineers, 2011. http://dx.doi.org/10.2118/147397-ms.

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Tanaka, Takahisa, Takeaki Yajima, and Ken Uchida. "Modeling of Graphene Sensor Functionalized with Pt Nanoparticles by Molecular Dynamics and Grand Canonical Monte Carlo Simulations with Reactive Force Field." In 2020 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2020. http://dx.doi.org/10.7567/ssdm.2020.h-7-06.

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Avanessian, Tadeh, and Gisuk Hwang. "Nanostructure-Driven Thermal Switch Using Molecular Simulations." In ASME 2017 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/imece2017-72663.

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A thermal switch is a basic building block to design various advanced thermal management systems including electronic packaging, waste heat recovery, cryogenic cooling, and new applications, e.g., thermal logic gates. Majority of existing thermal switches have been demonstrated in large scales (mm to cm), but these may not be ideal to provide viable thermal management solutions in micro/nanoscale applications which require a small size with a fast transient response. To address this challenge, a new nanostructure-driven thermal switch mechanism is demonstrated in argon-filled nanogaps with/without nanoposts (one surface only) through a controlled adsorption-capillary transition at given pressure. Grand Canonical Monte Carlo (GCMC) simulation combined with Non-equilibrium Molecular Dynamics (NEMD) simulations is employed to examine the heat flux across the nanogap at given pressure and to calculate the degree of thermal switch, S. Smax ∼ 65 is found with a fast transient response, ∼ 10 ns. We also found that S increases as the height of the nanoposts increases and the empty space between the nanoposts decreases. This work also shows that a stronger interatomic potential between the solid and fluid particles results in having the thermal switch effect in a wider temperature operating window.
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Yamashita, Kyohei, and Hirofumi Daiguji. "Molecular Simulation of Adsorbed Water on Mesoporous Silica Thin Films." In ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icnmm2013-73131.

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Grand canonical Monte Carlo (GCMC) and canonical ensemble molecular dynamics (NVT-MD) simulations were performed to investigate water adsorption properties in mesoporous silica thin films. The effect of pore radius on the adsorption properties was assessed using two models of mesoporous silica thin films having different pore radius and film thickness (1.38 and 5.66 nm in Model 1, respectively, and 1.81 and 7.30 nm in Model 2, respectively). In the simulations, a water adsorption layer or water menisci were formed in a mesopore accompanying the growth or shrinkage of stable adsorption layers on the upper and lower surfaces. The stable two water adsorption layers were formed on the pore surface in both models. The curvature radius of a water meniscus decreased monotonically and approached a constant value. In addition, NVT-MD simulations were performed to investigate the kinetics of water uptake into a model of mesoporous silica thin film having a radius and thickness of 1.38 and 7.93 nm (Model 3). The calculation results showed that the kinetics of water uptake depended on the number of water molecules and there were two different transport mechanisms in the pore. One was diffusion of water along the pore surface, and the other was capillary rise of liquid water.
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Avanessian, Tadeh, and Gisuk Hwang. "Adsorption and Capillary Condensation in Nanogap With Nanoposts." In ASME 2017 Heat Transfer Summer Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/ht2017-4782.

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Adsorption isotherm and adsorption-capillary transition theories have been developed based on homogeneous micro-/nanoporous materials and structures. However, material and structures are often heterogeneous including local surface roughness and defects, where no predictive tool is available so far. In this study, the adsorption isotherm and the adsorption-capillary transition is examined for Ar-filled Pt nanogap (Lz = 5 nm) with nanoposts (one surface only) using Grand Canonical Monte Carlo (GCMC) simulations. Results show that the presence of the nanoposts causes a bimodal capillary transition and reduces the capillary transition pressure compared to the nanogap with both bare surfaces. The pressure difference between the bimodal transitions is pronounced with decreasing the nanopost pitch size. The larger nanopost height also leads to the early capillary transition, but the bimodal transition is pronounced for moderate heights of the nanoposts. A stronger solid-fluid interaction reduces the adsorption-capillary transition pressure at given temperature and increases the transition pressure difference between the nanogaps with or without nanoposts. The obtained results provide new insights of the role of surface nanostructure (nanoposts) into adsorption isotherm and capillary transition.
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Gomaa, Ibrahim, Javier Guerrero, Zoya Heidari, and D. Nicolas Espinoza. "Experimental Measurements and Molecular Simulation of Carbon Dioxide Adsorption on Carbon Surface." In SPE Annual Technical Conference and Exhibition. SPE, 2022. http://dx.doi.org/10.2118/210264-ms.

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Abstract Geological storage of carbon dioxide (CO2) in depleted gas reservoirs represents a cost-effective solution to mitigate global carbon emissions. The surface chemistry of the reservoir rock, pressure, temperature, and moisture content are critical factors that determine the CO2 adsorption capacity and storage mechanisms. Shale-gas reservoirs are good candidates for this application. However, the interactions of CO2 and organic content still need further investigation. The objectives of this paper are to (i) experimentally investigate the effect of pressure and temperature on the CO2 adsorption capacity of activated carbon, (ii) quantify the nanoscale interfacial interactions between CO2 and the activated carbon surface using Monte Carlo molecular modeling, and (iii) quantify the correlation between the adsorption isotherms of activated carbon-CO2 system and the actual carbon dioxide adsorption on shale-gas rock at different temperatures and geochemical conditions. Activated carbon is used as a proxy for kerogen. The objectives aim at obtaining a better understanding of the behavior of CO2 injection and storage into shale-gas formations. We performed experimental measurements and Grand Canonical Monte Carlo (GCMC) simulations of CO2 adsorption onto activated carbon. The experimental work involved measurements of the high-pressure adsorption capacity of activated carbon using pure CO2 gas. Subsequently, we performed a series of GCMC simulations to calculate CO2 adsorption capacity on activated carbon to validate the experimental results. The simulated activated carbon structure consists of graphite sheets with a distance between the sheets equal to the average actual pore size of the activated carbon sample. Adsorption isotherms were calculated and modeled for each temperature value at various pressures. The adsorption of CO2 on activated carbon is favorable from the energy and kinetic point of view. This is due to the presence of a wide micro to meso pore sizes that can accommodate a large amount of CO2 particles. The results of the experimental work show that excess adsorption results for gas mixtures lie in between the results for pure components. The simulation results agree with the experimental measurements. The strength of CO2 adsorption depends on both surface chemistry and pore size of activated carbon. Once strong adsorption sites within nanoscale network are established, gas adsorption even at very low pressure is governed by pore width rather than chemical composition. The outcomes of this paper provides new insights about the parameters affecting CO2 adsorption and storage in shale-gas reservoirs, which is critical for developing standalone representative models for CO2 adsorption on pure organic carbon.
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Silveira de Araujo, Isa, and Zoya Heidari. "Quantification of Adsorption of Water on Clay Surfaces and Electrical Double Layer Properties Using Molecular Simulations." In 2022 SPWLA 63rd Annual Symposium. Society of Petrophysicists and Well Log Analysts, 2022. http://dx.doi.org/10.30632/spwla-2022-0005.

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Quantification of adsorption of water on the clay mineral surface at a molecular scale can provide fundamental insights on the properties of electrical double layer (EDL), cation exchange capacity (CEC), and production performance of clay-rich formations. However, there are limited fundamental studies on quantifying the impacts of reservoir temperature/pressure on water adsorption on clay surface, and on the factors controlling the properties of EDL. In this project, we use molecular simulations to (i)investigate water adsorption on clay minerals (ii)quantify the impacts of reservoir temperature onadsorption (iii) investigate the structure of the EDL onclay surface as a function of electrolyte concentrationand pore size and calculate diffusion coefficients. Grand Canonical Monte Carlo (GCMC) simulations are performed to calculate water adsorption. These simulations are performed at 330K at the pressure of 5MPa. Then, an electrolyte (including NaCl) is added to the system and Molecular Dynamics (MD) simulations are performed at temperature range of 330K to 380K. To investigate the impact of electrolyte concentration on the geochemistry of the solid-fluid interface, these simulations are performed at electrolyte concentrations ranging from of 0.7 mol/dm3, 1.4 mol/dm3 and 1.9 mol/dm3. To analyze the effects of confinement on water adsorption, MD simulations performed on 2 and 4 nm-wide illite slit pores. We applied the proposed methods on multiple types of clay minerals including illite and kaolinite. Our results show the formation of two hydration layers on the surface of illite and kaolinite. We found that the position of the adsorbed cations and anions inside the clay nanopore do not change significantly with ionic strength, and that clay geochemistry is the main factor determining the adsorption planes of ions. As temperature increases the mobility of water and ions increase, however when temperature is increased from 360 K to 380 K the increase in mobility is not significant. Results also showed that the diffusion coefficient of molecules across the surface of clay walls is smaller compared to that parallel to the surface. Besides that, we found that as confinement effect increases, spatial distribution of ions does not change, but the van der Waals interactions between clay surface and brine increases. Quantification of water adsorption and characterization of EDL in clay minerals at reservoir conditions cannot be easily assessed experimentally. The proposed method enabled quantifying water adsorption and EDL characterization in different types of clay minerals and elucidating the clay-water interface at such conditions. The outcomes of this work can potentially contribute to development of quantitative models for CEC and wettability assessment as a function of geochemistry of the rock.
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