From molecular dynamics to Brownian dynamics

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From molecular dynamics to Brownian dynamics

Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analysing multi-scale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD) simulations in the remainder of the domain. The first MD model is formulated in one spatial dimension. It is based on elastic collisions of heavy molecules (e.g. ...

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ژورنال

عنوان ژورنال: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

سال: 2014

ISSN: 1364-5021,1471-2946

DOI: 10.1098/rspa.2014.0036