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Issue 21, 2011
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Mapping between long-time molecular and Brownian dynamics

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We use computer simulations to test a simple idea for mapping between long-time self diffusivities obtained from molecular and Brownian dynamics. The strategy we explore is motivated by the behavior of fluids comprising particles that interact via inverse-power-law pair potentials, which serve as good reference models for dense atomic or colloidal materials. Based on our simulation data, we present an empirical expression that semi-quantitatively describes the “atomic” to “colloidal” diffusivity mapping for inverse-power-law fluids, but also for model complex fluids with considerably softer (star-polymer, Gaussian-core, or Hertzian) interactions. As we show, the anomalous structural and dynamic properties of these latter ultrasoft systems pose problems for other strategies designed to relate Newtonian and Brownian dynamics of hard-sphere-like particles.

Graphical abstract: Mapping between long-time molecular and Brownian dynamics

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The article was received on 03 Aug 2011, accepted on 31 Aug 2011 and first published on 13 Sep 2011

Article type: Communication
DOI: 10.1039/C1SM06493B
Soft Matter, 2011,7, 9859-9862

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    Mapping between long-time molecular and Brownian dynamics

    M. J. Pond, J. R. Errington and T. M. Truskett, Soft Matter, 2011, 7, 9859
    DOI: 10.1039/C1SM06493B

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