Three-body interactions in complex fluids: virial coefficients from simulation finite-size effects.
Three-body interactions in complex fluids: virial coefficients from simulation finite-size effects.
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DOI：
10.1063/1.4883718
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发表时间：
2014-03
期刊：
影响因子：
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通讯作者：
Douglas J. Ashton;N. Wilding
中科院分区：
文献类型：
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作者：
Douglas J. Ashton;N. Wilding
描述了一种用于量化三体相互作用对复杂流体的粗粒表示的热力学性质的贡献的模拟技术。这种方法是基于一种新的方法来确定维里系数，该方法是根据测量的某一结构函数的体积相关渐近线来确定的。通过比较复杂流体的第三维里系数B3与用对势能描述的近似粗粒模型的维里系数B3，可以量化三体效应。该策略既适用于分子动力学，也适用于蒙特卡罗模拟。通过在星形聚合物模型和高度尺寸不对称的胶体-聚合物混合物中测量三体效应，说明了它的实用性。
A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for determining virial coefficients from the measured volume-dependent asymptote of a certain structural function. By comparing the third virial coefficient B3 for a complex fluid with that of an approximate coarse-grained model described by a pair potential, three body effects can be quantified. The strategy is applicable to both Molecular Dynamics and Monte Carlo simulation. Its utility is illustrated via measurements of three-body effects in models of star polymers and in highly size-asymmetrical colloid-polymer mixtures.