Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2003-03-27
Soft Materials vol. 1, pp. 121-137 (2002).
Physics
Condensed Matter
Soft Condensed Matter
Scientific paper
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD) simulations, which are then used in coarse-grained dissipative particle dynamics (DPD) simulations. Here, the effective potentials were obtained by applying the Inverse Monte Carlo method [Lyubartsev and Laaksonen, Phys. Rev. E. vol. 52, 3730 (1995)] on a chosen subset of degrees of freedom described in terms of radial distribution functions. In our first application of the method, the effective potentials were used in DPD simulations of aqueous NaCl solutions. With the same computational effort we were able to simulate systems of one order of magnitude larger as compared to the MD simulations. The results from the MD and DPD simulations are found to be in excellent agreement.
Karttunen Mikko
Laaksonen Ari
Lyubartsev A. P.
Vattulainen Ilpo
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