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Fang, Bin (author), Ning, Fulong (author), Ou, Wenjia (author), Wang, Dongdong (author), Zhang, Zhun (author), Yu, Yanjiang (author), Lu, Hongfeng (author), Wu, Jianyang (author), Vlugt, T.J.H. (author)Knowledge on the kinetics of gas hydrate dissociation in microporous sediments is very important for developing safe and efficient approaches to gas recovery from natural gas hydrate (NGH) deposits. Herein, molecular dynamics (MD) simulations are used to study the dissociation kinetics in microporous sediments. The hydrate phase occupies a...journal article 2019
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Dawass, N. (author), Krüger, Peter (author), Schnell, Sondre K. (author), Simon, Jean Marc (author), Vlugt, T.J.H. (author)The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density...journal article 2019
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Rahbari, A. (author), Hens, R. (author), Nikolaidis, I.K. (author), Poursaeidesfahani, A. (author), Ramdin, M. (author), Economou, I. G. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)An alternative method for calculating partial molar excess enthalpies and partial molar volumes of components in Monte Carlo (MC) simulations is developed. This method combines the original idea of Frenkel, Ciccotti, and co-workers with the recent continuous fractional component Monte Carlo (CFCMC) technique. The method is tested for a system...journal article 2018
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Ramdin, M. (author), Jamali, S.H. (author), Becker, T. (author), Vlugt, T.J.H. (author)Vapour–liquid equilibrium (VLE) and volumetric data of multicomponent mixtures are extremely important for natural gas production and processing, but it is time consuming and challenging to experimentally obtain these properties. An alternative tool is provided by means of molecular simulation. Here, Monte Carlo (MC) simulations in the Gibbs...journal article 2018
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Luna-Triguero, A. (author), Vicent Luna, J.M. (author), Poursaeidesfahani, A. (author), Vlugt, T.J.H. (author), Sánchez-De-Armas, R. (author), Gómez-Álvarez, P. (author), Calero, S. (author)The separation and purification of light hydrocarbons is challenging in the industry. Recently, a ZJNU-30 metal-organic framework (MOF) has been found to have the potential for adsorption-based separation of olefins and diolefins with four carbon atoms [H. M. Liu et al. Chem. - Eur. J. 2016, 22, 14988-14997]. Our study corroborates this...journal article 2018
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Luna-Triguero, Azahara (author), Vicent Luna, J.M. (author), Becker, T. (author), Vlugt, T.J.H. (author), Dubbeldam, D. (author), Gomez-Alvarez, Paula (author), Calero, Sofia (author)An increase in demand for energy efficient processes for the separation of saturated and unsaturated light hydrocarbons mixtures drives the need of noncryogenic processes. The adsorptive separation using Metal-Organic Frameworks with coordinatively unsaturated metal sites may provide a cost-effective alternative due to the strong binding of the...journal article 2017
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Poursaeidesfahani, A. (author), de Lange, M.F. (author), Khodadadian, F. (author), Dubbeldam, D. (author), Rigutto, Marcello (author), Nair, Nitish (author), Vlugt, T.J.H. (author)The influence of product shape selectivity on the bifunctional conversion of n-C<sub>7</sub> by zeolite catalysts is investigated. Three different zeolite catalysts with different pore sizes (MFI-type, MEL-type, and BEA-type zeolites) have been investigated experimentally. For all three catalysts, n-C<sub>7</sub> is isomerized to monobranched...journal article 2017
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Jamali, S.H. (author), Ramdin, M. (author), Becker, T. (author), Torres-Knoop, Ariana (author), Dubbeldam, D. (author), Buijs, W. (author), Vlugt, T.J.H. (author)Natural gas, synthesis gas, and flue gas typically contain a large number of impurities (e.g., acidic gases), which should be removed to avoid environmental and technological problems, and to meet customer specifications. One approach is to use physical solvents to remove the acidic gases. If no experimental data are available, the solubility...journal article 2017
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Oyarzún Rivera, B.A. (author)Monte Carlo simulations were performed in the NPT ensemble and in an expanded version of the Gibbs ensemble. The phase behavior of single-phase hard-sphere chain fluids was determined using NPT ensemble simulations, while the isotropic-nematic phase equilibrium of single-component and binary mixtures of hard-sphere and Lennard-Jones fluids was...doctoral thesis 2016
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Fan, Z. (author)The aim of the study described in this thesis is to obtain a profound understanding of transformations in NCs at the atomic level, by performing molecular simulations for such transformations, and by comparing the simulation results with available experimental high resolution transmission electron microscopy (HRTEM) data to validate the...doctoral thesis 2016
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Ramdin, M. (author), Becker, T. (author), Jamali, S.H. (author), Wang, M. (author), Vlugt, T.J.H. (author)Monte Carlo (MC) simulations in ensembles with a fixed chemical potential or fugacity, for example the grand-canonical or the osmotic ensemble, are often used to compute phase equilibria. Chemical potentials can be computed either with an equation of state (EoS) or from molecular simulations. The accuracy of the computed chemical potentials...journal article 2016
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Ramdin, M. (author), Balaji, S.P. (author), Vicent Luna, J.M. (author), Torres-Knoop, A (author), Dubbeldam, David (author), Calero, S (author), de Loos, T.W. (author), Vlugt, T.J.H. (author)Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO<sub>2</sub>), methane (CH<sub>4</sub>), ethane (C<sub>2</sub>H<sub>6</sub>), and sulfur dioxide (SO<sub>2<...journal article 2016
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Ramdin, M. (author), Balaji, S.P. (author), Vicent Luna, J.M. (author), Torres-Knoop, A (author), Chen, Q. (author), Dubbeldam, D. (author), Calero, S (author), de Loos, T.W. (author), Vlugt, T.J.H. (author)Computing bubble-points of multicomponent mixtures using Monte Carlo simulations is a non-trivial task. A new method is used to compute gas compositions from a known temperature, bubble-point pressure, and liquid composition. Monte Carlo simulations are used to calculate the bubble-points of carbon dioxide (CO<sub>2</sub>) and methane (CH<sub...journal article 2016
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Balaji, S.P. (author)The increase in concentrations of greenhouse gases is responsible for global warming over the past few years. A major portion of the emitted greenhouse gases contains carbon dioxide (CO2). The capture of carbon dioxide from the effluent sources, its transport, and storage has been identified as the most promising method to mitigate global...doctoral thesis 2015
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- Schnell, S.K. (author) doctoral thesis 2013
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Chen, X. (author), Yuan, C. (author), Wong, C.K.Y. (author), Zhang, G. (author)A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (?) for the amorphous polymers which exhibit glass-rubber transition behavior. The commercial forcefield “COMPASS” is used to support the atomistic simulations of the polymer. The temperature dependence behavior of ? for the polymer is...journal article 2011
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Castillo, J.M. (author)The adsorption of water on hydrophobic zeolites such as silicalite and on hydrophilic MOF (metal-organic framework), Cu-BTC, is completely different, as described in chapters 2 and 4. While in hydrophobic materials water adsorption isotherms are very steep and difficult to measure, both experimentally and by simulation, in hydrophilic materials...doctoral thesis 2010
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Vlugt, T.J.H. (author), Van der Eerden, J.P.J.M. (author), Dijkstra, M. (author), Smit, B. (author), Frenkel, D. (author)Statistical Thermodynamics and Molecular Simulation aim at describing the properties of systems that consist of many individual particles (atoms, molecules). Although the properties of the complete system follow directly from the properties and interactions of the individual particles, usually these properties cannot be calculated directly by...book 2009
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Granato, M.A. (author), Vlugt, T.J.H. (author), Rodrigues, A.E. (author)Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo (CBMC) technique in the grand-canonical (? VT) ensemble and compared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29...journal article 2008
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Van 't Hof, A. (author)Knowledge of physical properties of pure components and mixtures is essential when designing new processes or improving the efficiency of existing processes. However, mixture properties at the physical conditions relevant to the process are hardly ever available. Computer power has increased considerably over the last years. Thus, it is possible...doctoral thesis 2005
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