Center of Smart Interfaces-TU Darmstadt, Petersenstr. 32, 64287 Darmstadt, Germany.
Phys Chem Chem Phys. 2011 Jun 14;13(22):10468-74. doi: 10.1039/c0cp02888f. Epub 2011 May 3.
Systematically coarse grained models for complex fluids usually lack chemical and thermodynamic transferability. Efforts to improve transferability require the development of effective potentials with unequivocal physical significance. In this paper, we introduce conditional reversible work (CRW) potentials that describe nonbonded interactions in coarse grained models at the pair level. The method used to obtain these potentials is straightforward to implement, can be readily extended to compute hydration contributions in implicit-solvent potentials, and is easy to automize. As a first illustration of the method, we present CRW potentials for 3-site models of hexane and toluene. The temperature-transferability of the liquid phase density obtained with these potentials has been investigated, and a comparison has been made with effective potentials obtained by the iterative Boltzmann inversion method.
复杂流体的系统粗粒化模型通常缺乏化学和热力学可转移性。为了提高可转移性，需要开发具有明确物理意义的有效势。在本文中，我们引入了条件可逆功（CRW）势，这些势可以描述粗粒化模型中非键相互作用在对级水平上的作用。获得这些势的方法易于实现，可以很容易地扩展到计算隐溶剂势中的水合贡献，并且易于自动化。作为该方法的第一个示例，我们提出了用于己烷和甲苯的 3 位点模型的 CRW 势。已经研究了这些势获得的液相密度的温度可转移性，并与通过迭代玻尔兹曼反演方法获得的有效势进行了比较。
