Chaimovich Aviel, Peter Christine, Kremer Kurt
Max Planck Institute for Polymer Research, Mainz 55128, Germany.
Department of Chemistry, University of Konstanz, Konstanz 78457, Germany.
J Chem Phys. 2015 Dec 28;143(24):243107. doi: 10.1063/1.4929834.
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.
我们在此表明，就相对间距而言，分子分辨率本质上是混合的。虽然最近邻由细粒度（几何细节丰富）模型表征，但其他邻域由粗粒度（各向同性简化）模型表征。我们特别给出了一个通过能量守恒关联这两种模型的解析表达式。相应地，这种混合框架能够检索各种多组分和多相流体在状态空间中的结构和热行为。
