Searched for: author:"Vlugt, T.J.H."
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Sławek, A. (author), Roztocki, Kornel (author), Majda, Dorota (author), Jaskaniec, Sonia (author), Vlugt, T.J.H. (author), Makowski, Wacław (author)
Due to its exceptional chemical and thermal stability, ZIF-8 is one of the most promising representatives of nanoporous metal-organic frameworks. In this work, we investigate adsorption properties of this material both experimentally and theoretically. The experiments were carried out on 8 preparations differing in morphology of the crystals....
journal article 2021
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Celebi, A.T. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Accurate knowledge and control of thermal conductivities is central for the efficient design of heat storage and transfer devices working with deep eutectic solvents (DESs). The addition of water is a straightforward and cost-efficient way of tuning many properties of DESs. In this work, the thermal conductivities of aqueous solutions of...
journal article 2021
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Erdös, M. (author), Frangou, Michalis (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated...
journal article 2021
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Heijmans, Koen (author), Tranca, Ionut C. (author), Smeulders, David M.J. (author), Vlugt, T.J.H. (author), Gaastra-Nedea, Silvia V. (author)
Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to describe the vapor-liquid equilibrium (VLE). Two new reactive...
journal article 2021
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Caro Ortiz, S.A. (author), Zuidema, Erik (author), Rigutto, Marcello (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)
The separation of xylenes is one of the most important processes in the petrochemical industry. In this article, the competitive adsorption from a fluid-phase mixture of xylenes in zeolites is studied. Adsorption from both vapor and liquid phases is considered. Computations of adsorption of pure xylenes and a mixture of xylenes at chemical...
journal article 2021
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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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Çelebi, 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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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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Erdös, M. (author), Hartkamp, R.M. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Recently, β-cyclodextrin (βCD)-based polymers with enhanced adsorption kinetics and high removal capacity of organic micropollutants (OMPs) and uptake rates have been synthesized and tested experimentally. Although the exact physical-chemical mechanisms via which these polymers capture the various types of OMPs are not yet fully understood,...
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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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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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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Jiang, N. (author), Erdös, M. (author), Moultos, O. (author), Shang, R. (author), Vlugt, T.J.H. (author), Heijman, Sebastiaan (author), Rietveld, L.C. (author)
The adsorption of organic micropollutants (OMPs) on high-silica zeolites is characterized by adsorption isotherms with various shapes. The occurrence of an S-shaped adsorption isotherm indicates the lack of adsorption affinity for OMPs at low, environmentally relevant equilibrium concentrations. In this study, S-shaped isotherms were observed...
journal article 2020
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Oenema, Jogchum (author), Harmel, Justine (author), Vélez, Roxana Pérez (author), Meijerink, Mark J. (author), Eijsvogel, Willem (author), Poursaeidesfahani, A. (author), Vlugt, T.J.H. (author), Zečević, Jovana (author), De Jong, Krijn P. (author)
In this study, Pt nanoparticles on zeolite/γ-Al2O3 composites (50/50 wt) were located either in the zeolite or on the γ-Al2O3 binder, hereby varying the average distance (intimacy) between zeolite acid sites and metal sites from "closest"to "nanoscale". The catalytic performance of these catalysts was compared to physical mixtures of zeolite...
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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Hens, R. (author), Rahbari, A. (author), Caro Ortiz, S.A. (author), Dawass, N.A.A. (author), Erdös, M. (author), Poursaeidesfahani, A. (author), Seyed Salehi, H. (author), Çelebi, 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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Erdös, M. (author), Galteland, O. (author), Bedeaux, Dick (author), Kjelstrup, Signe (author), Moultos, O. (author), Vlugt, T.J.H. (author)
The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. In this approach, two different pressures are defined to take into account the smallness of the system: the so-called...
journal article 2020
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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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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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Dawass, N.A.A. (author), Krüger, Peter (author), Schnell, Sondre K. (author), Moultos, O. (author), Economou, Ioannis G. (author), Vlugt, T.J.H. (author), Simon, JM (author)
Kirkwood–Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires accounting for finite size effects. In the small system method, properties of finite subvolumes with different sizes...
journal article 2020
Searched for: author:"Vlugt, T.J.H."
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