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/content/aip/journal/jcp/143/24/10.1063/1.4929834
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/content/aip/journal/jcp/143/24/10.1063/1.4929834
2015-09-23
2016-09-30

Abstract

We show here that molecular resolution is inherently hybrid in terms of relative separation. While nearest neighbors are characterized by a fine-grained (geometrically detailed) model, other neighbors are characterized by a coarse-grained (isotropically simplified) model. We notably present an analytical expression for relating the two models via energy conservation. This hybrid framework is correspondingly capable of retrieving the structural and thermal behavior of various multi-component and multi-phase fluids across state space.

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