Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation
Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos
Abstract
, 15873-15879). By performing an eigenvalue analysis of the finite-size effects of the matrix of Fick diffusivities we show that the eigenvector matrix of Fick diffusivities does not depend on the size of the simulation box. Only eigenvalues, which describe the speed of diffusion, depend on the size of the system. An analytic relation for finite-size effects of the matrix of Maxwell-Stefan diffusivities was developed. All Maxwell-Stefan diffusivities depend on the system size, and the required correction depends on the matrix of thermodynamic factors.
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Statistical physicsMolecular dynamicsDiffusionComputer scienceDynamics (music)Biological systemThermodynamicsPhysicsChemistryComputational chemistryBiologyAcousticsPhase Equilibria and ThermodynamicsField-Flow Fractionation TechniquesChemical Thermodynamics and Molecular Structure