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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Molecular dynamics simulations of a fluid near its critical point
Kamakshi Jagannathan1, Arun Yethiraj
1Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
Abstract:
We present computer simulations for the static and dynamic behavior of a fluid near its consolute critical point. We study the Widom-Rowlinson mixture, which is a two component fluid where like species do not interact and unlike species interact via a hard core repulsion. At high enough densities this fluid exhibits a second order demixing transition that is in the Ising universality class. We find that the mutual diffusion coefficient DAB vanishes as DAB approximately xi(-1.26 +/- 0.08), where xi is the correlation length. This is different from renormalization-group and mode coupling theory predictions for model H, which are DAB approximately xi(-1.065) and DAB approximately xi(-1), respectively.
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