[R6] Simulating complex fluids

K. Esselink, P.A.J. Hilbers, S. Karaborni, J.I. Siepmann, and B. Smit 

Molec. Simul. 14, 259-274 (1995)

Publication Abstract

In this Article, a review is given on the progress of simulating complex fluids. Two approaches are used to deal with the special requirements of simulations of complex fluids. Molecular dynamics on massively parallel computers allow long simulations on very large systems. This makes it possible to simulate the self-assembly of micelles and the solubilization of a droplet of oil.

For problems in which dynamics is not essential, it is shown that a novel method, configurational-bias Monte Carlo, can be used to simulate efficiently systems containing chain molecules. The use of this method is illustrated by a calculation of the vapour-liquid curve of an alkane as long as octatetracontane C48.

Simulating complex fluids