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Cao, Pinqiang (author), Ning, Fulong (author), Wu, Jianyang (author), Cao, Boxiao (author), Li, Tianshu (author), Sveinsson, Henrik Andersen (author), Liu, Z. (author), Vlugt, T.J.H. (author), Hyodo, Masayuki (author)Water ice and gas hydrates can coexist in the permafrost and polar regions on Earth and in the universe. However, the role of ice in the mechanical response of ice-contained methane hydrates is still unclear. Here, we conduct direct million-atom molecular simulations of ice-contained polycrystalline methane hydrates and identify a crossover...journal article 2020
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Rahbari, A. (author), Hens, R. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)We introduce an alternative method to perform free energy calculations for mixtures at multiple temperatures and pressures from a single simulation, by combining umbrella sampling and the continuous fractional component Monte Carlo method. One can perform a simulation of a mixture at a certain pressure and temperature and accurately compute...journal article 2020
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Rauter, Michael T. (author), Galteland, O. (author), Erdös, M. (author), Moultos, O. (author), Vlugt, T.J.H. (author), Schnell, Sondre K. (author), Bedeaux, Dick (author), Kjelstrup, Signe (author)It is known that thermodynamic properties of a system change upon confinement. To know how, is important for modelling of porous media. We propose to use Hill’s systematic thermodynamic analysis of confined systems to describe two-phase equilibrium in a nanopore. The integral pressure, as defined by the compression energy of a small volume,...journal article 2020
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Hens, R. (author), Rahbari, A. (author), Caro Ortiz, S.A. (author), Dawass, N. (author), Erdös, M. (author), Poursaeidesfahani, A. (author), Seyed Salehi, H. (author), Celebi, A.T. (author), Ramdin, M. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers...journal article 2020
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Jamali, S.H. (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is investigated, and a generalized correction term is derived. The generalized finite-size correction term was validated for the ternary molecular mixture chloroform/acetone/methanol as well as 28 ternary LJ systems. It is shown that only the...journal article 2020
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Rahbari, A. (author), Josephson, Tyler R. (author), Sun, Yangzesheng (author), Moultos, O. (author), Dubbeldam, D. (author), Siepmann, J. Ilja (author), Vlugt, T.J.H. (author)Partial molar properties are of fundamental importance for understanding properties of non-ideal mixtures. Josephson and co-workers (Mol. Phys. 2019, 117, 3589–3602) used least squares multiple linear regression to obtain partial molar properties in open constant-pressure ensembles. Assuming composition-independent partial molar properties...journal article 2020
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Celebi, A.T. (author), Jamali, S.H. (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a comprehensive review on finite-size effects of diffusion coefficients...journal article 2020
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Seyed Salehi, H. (author), Hens, R. (author), Moultos, O. (author), Vlugt, T.J.H. (author)Deep eutectic solvents (DESs) are considered as green alternatives to room temperature ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly nature. In this work, Monte Carlo (MC) simulations have been used to compute the solubilities of CO<sub>2</sub>, H<sub>2</sub>S, CH<sub>4</sub>, CO, H<sub>2</sub>,...journal article 2020
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Tsimpanogiannis, Ioannis N. (author), Jamali, S.H. (author), Economou, Ioannis G. (author), Vlugt, T.J.H. (author), Moultos, O. (author)The translational self-diffusion coefficient and the shear viscosity of water are related by the fractional Stokes–Einstein relation. We report extensive novel molecular dynamics simulations for the self-diffusion coefficient and the shear viscosity of water. The SPC/E and TIP4P/2005 water models are used in the temperature range 220–560 K...journal article 2020
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De Mot, Bert (author), Ramdin, M. (author), Hereijgers, Jonas (author), Vlugt, T.J.H. (author), Breugelmans, Tom (author)A zero-gap flow electrolyzer with a tin-coated gas diffusion electrode as the cathode was used to convert humidified gaseous CO<sub>2</sub> to formate. The influence of humidification, flow pattern and the type of membrane on the faradaic efficiency (FE), product concentration, and salt precipitation were investigated. We demonstrated that...journal article 2020
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Rahbari, A. (author), Hens, R. (author), Ramdin, M. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)In this paper, we review recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology and present a historic overview of the most important developments that have led to this method. The CFCMC method has gained attention for Monte Carlo simulations of adsorption at high loading, and phase and reaction equilibria of...journal article 2020
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Caro Ortiz, S.A. (author), Zuidema, Erik (author), Rigutto, Marcello (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)We systematically study how the degree of framework flexibility affects the adsorption and diffusion of aromatics in MFI-type zeolites as computed by Monte Carlo simulations. It is observed that as the framework is more flexible, the zeolite structure is inherently changed. We have found that framework flexibility has a significant effect on...journal article 2020
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Caro Ortiz, S.A. (author), Zuidema, Erik (author), Dekker, Desmond (author), Rigutto, Marcello (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)Computer simulations of adsorption of aromatics in zeolites are typically performed using rigid zeolite frameworks. However, adsorption isotherms for aromatics are very sensitive to small differences in the atomic positions of the zeolite (Chem. Phys. Lett., 1999, 308, 155-159). This article studies the effect of framework flexibility on the...journal article 2020
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Jamali, S.H. (author), de Groen, M. (author), Moultos, O. (author), Hartkamp, Remco (author), Vlugt, T.J.H. (author), Ubachs, Wim (author), van de Water, W. (author)Rayleigh-Brillouin light scattering spectra of CO2 at ultraviolet wavelengths are computed from molecular dynamics which depends on intermolecular potentials only. We find excellent agreement with state of the art experimental data. This agreement was reached in a minimal computational box with sides one scattering wavelength long and...journal article 2019
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Ramdin, M. (author), Morrison, A.R.T. (author), de Groen, M. (author), van Haperen, M.C.H. (author), De Kler, Robert (author), Irtem, Erdem (author), Laitinen, Antero T. (author), van den Broeke, L.J.P. (author), Breugelmans, Tom (author), Trusler, J. P.Martin (author), de Jong, W. (author), Vlugt, T.J.H. (author)We use a high-pressure semicontinuous batch electrochemical reactor with a tin-based cathode to demonstrate that it is possible to efficiently convert CO<sub>2</sub> to formic acid (FA) in low-pH (i.e., pH < pK<sub>a</sub>) electrolyte solutions. The effects of CO<sub>2</sub> pressure (up to 50 bar), bipolar membranes, and electrolyte (K...journal article 2019
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Rahbari, A. (author), Brenkman, Jeroen (author), Hens, R. (author), Ramdin, M. (author), van den Broeke, L.J.P. (author), Schoon, Rogier (author), Henkes, R.A.W.M. (author), Moultos, O. (author), Vlugt, T.J.H. (author)Hydrogen is one of the most popular alternatives for energy storage. Because of its low volumetric energy density, hydrogen should be compressed for practical storage and transportation purposes. Recently, electrochemical hydrogen compressors (EHCs) have been developed that are capable of compressing hydrogen up to P = 1000 bar, and have the...journal article 2019
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Nikolaidis, I. (author), Poursaeidesfahani, A. (author), Csaszar, Zsolt (author), Ramdin, M. (author), Vlugt, T.J.H. (author), Economou, Ioannis G. (author), Moultos, O. (author)Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of...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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Ramdin, M. (author), Morrison, A.R.T. (author), de Groen, M. (author), van Haperen, M.C.H. (author), De Kler, Robert (author), van den Broeke, L.J.P. (author), Trusler, J. P.Martin (author), de Jong, W. (author), Vlugt, T.J.H. (author)A high pressure semicontinuous batch electrolyzer is used to convert CO<sub>2</sub> to formic acid/formate on a tin-based cathode using bipolar membranes (BPMs) and cation exchange membranes (CEMs). The effects of CO<sub>2</sub> pressure up to 50 bar, electrolyte concentration, flow rate, cell potential, and the two types of membranes on the...journal article 2019
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Caro Ortiz, S.A. (author), Hens, R. (author), Zuidema, Erik (author), Rigutto, Marcello (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Monte Carlo simulations in the Gibbs ensemble are performed at conditions comparable to...journal article 2019