Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation
Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation
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根据相应状态相关性进行粗粒度分子模拟的力场
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
E. A. Müller
中科院分区：
文献类型：
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作者：
A. Mejía;C. Herdes;E. A. Müller
我们提出了一个相应的状态关联的基础上描述的流体相的性质，通过Mie分子间势施加到切向键合的球体。该模型流体的宏观性质由最近提出的统计缔合流体理论（SAFT-γ版本）非常准确地表示。米氏势可以用三个参数共形地表示，这三个参数分别是长度尺度σ、能量尺度e和势的范围或函数形式λ，而分子的非球形或伸长可以用链长m来适当地描述。对于一个给定的链长，相关性给出缩放的SAFT状态方程的三个实验参数：偏心因子，临界温度，和饱和液体密度在降低温度为0.7。状态方程的分子性质被用来直接联系宏观热力学参数。
We present a corresponding states correlation based on the description of fluid phase properties by means of an Mie intermolecular potential applied to tangentially bonded spheres. The macroscopic properties of this model fluid are very accurately represented by a recently proposed version of the Statistical Associating Fluid Theory (the SAFT-γ version). The Mie potential can be expressed in a conformal manner in terms of three parameters that relate to a length scale, σ, an energy scale, e, and the range or functional form of the potential, λ, while the nonsphericity or elongation of a molecule can be appropriately described by the chain length, m. For a given chain length, correlations are given to scale the SAFT equation of state in terms of three experimental parameters: the acentric factor, the critical temperature, and the saturated liquid density at a reduced temperature of 0.7. The molecular nature of the equation of state is exploited to make a direct link between the macroscopic thermodynamic pa...