Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

M Pourali and S Meloni and F Magaletti and A Maghari and CM Casciola and G Ciccotti, JOURNAL OF CHEMICAL PHYSICS, 141, 154107 (2014).

DOI: 10.1063/1.4897977

We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities are greater than the molecular scale (similar to 10 times the molecular size). In presence of molecular scale features some of the continuum fields (e.g., density and momentum) are in good agreement with atomistic counterparts, but are smoother. On the contrary, other fields, such as the temperature field, present very large difference with respect to reference (atomistic) ones. This is due to the limited accuracy of some of the empirical relations used in continuum models, the equation of state of the fluid in the present example. (C) 2014 AIP Publishing LLC.

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