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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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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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Jamali, S.H. (author), Wolff, Ludger (author), Becker, T. (author), de Groen, M. (author), Ramdin, M. (author), Hartkamp, Remco (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell-Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that...journal article 2019
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Jamali, S.H. (author), Wolff, L.W.M. (author), Becker, T. (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)Molecular Dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard-Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the...journal article 2018
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Wolff, L.W.M. (author), Jamali, S.H. (author), Becker, T. (author), Moultos, O. (author), Vlugt, T.J.H. (author), Bardow, André (author)Mutual diffusion coefficients can be successfully predicted with models based on the Darken equation. However, Darken-based models require composition-dependent self-diffusion coefficients which are rarely available. In this work, we present a predictive model for composition-dependent self-diffusion coefficients (also called tracer diffusion...journal article 2018