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 number of molecules. We propose a correction for the extrapolation of Maxwell–Stefan diffusion coefficients to the thermodynamic limit, based on the study by Yeh and Hummer ( J. Phys. Chem. B, 2004, 108, 15873−15879). The proposed correction is a function of the viscosity of the system, the size of the simulation box, and the thermodynamic factor, which is a measure for the nonideality of the mixture. Veri...
For the first time, the Fick diffusion coefficient matrix of a quaternary liquid mixture is sampled ...
Molecular Dynamics (MD) simulations have been carried out to determine the self-diffusivities in bin...
In spite of considerable research on the nature of aqueous alcohol mixtures that are characterized b...
Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwe...
Molecular Dynamics simulations were performed for the prediction of the finite-size effects of Maxwe...
The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is i...
Extensive molecular dynamics (MD) computer simulations of an equimolar glass-forming AB mixture with...
The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD)...
International audienceAn approach for computing Fick diffusivities directly from equilibrium molecul...
We study the system-size dependence of translational diffusion coefficients and viscosities in molec...
An approach for computing Fick diffusivities directly from equilibrium molecular dynamics (MD) simul...
Maxwell-Stefan (MS) diffusion coefficients in multicomponent liquids have been determined by the equ...
We present the results of a molecular simulation study of fluid mixtures, where complex diffusion be...
Molecular dynamics (MD) simulations have been performed for binary, ternary, and quaternary liquid m...
The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol ...
For the first time, the Fick diffusion coefficient matrix of a quaternary liquid mixture is sampled ...
Molecular Dynamics (MD) simulations have been carried out to determine the self-diffusivities in bin...
In spite of considerable research on the nature of aqueous alcohol mixtures that are characterized b...
Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwe...
Molecular Dynamics simulations were performed for the prediction of the finite-size effects of Maxwe...
The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is i...
Extensive molecular dynamics (MD) computer simulations of an equimolar glass-forming AB mixture with...
The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD)...
International audienceAn approach for computing Fick diffusivities directly from equilibrium molecul...
We study the system-size dependence of translational diffusion coefficients and viscosities in molec...
An approach for computing Fick diffusivities directly from equilibrium molecular dynamics (MD) simul...
Maxwell-Stefan (MS) diffusion coefficients in multicomponent liquids have been determined by the equ...
We present the results of a molecular simulation study of fluid mixtures, where complex diffusion be...
Molecular dynamics (MD) simulations have been performed for binary, ternary, and quaternary liquid m...
The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol ...
For the first time, the Fick diffusion coefficient matrix of a quaternary liquid mixture is sampled ...
Molecular Dynamics (MD) simulations have been carried out to determine the self-diffusivities in bin...
In spite of considerable research on the nature of aqueous alcohol mixtures that are characterized b...