Bead-bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tension
Bead-bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tension
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DOI：
10.1063/1.1630294
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发表时间：
2004-01-15
影响因子：
4.4
通讯作者：
McGrother, S
中科院分区：
文献类型：
--
作者：
Maiti, A;McGrother, S
耗散粒子动力学（DPD）是一种模拟高分子溶液平衡和动力学性质的介观模拟方法。其基本思想已经以珠弹簧模型的形式存在了几十年。几年前，Groot和Warren [J.Chem.Phys.107，4423（1997）]建立了DPD和聚合物溶液的Flory-Huggins chi参数理论之间的重要联系。我们重新Groot-Warren理论和调查的DPD相互作用参数作为珠大小的函数。特别是，我们展示了一个一致的计划，计算在隔离的二元混合物的界面张力。三个系统的选择说明的结果与实验结果非常吻合。这为使用界面张力作为拟合参数确定DPD相互作用打开了大门。(C)2004年，美国物理学会。
Dissipative particle dynamics (DPD) is a mesoscale modeling method for simulating equilibrium and dynamical properties of polymers in solution. The basic idea has been around for several decades in the form of bead-spring models. A few years ago, Groot and Warren [J. Chem. Phys. 107, 4423 (1997)] established an important link between DPD and the Flory-Huggins chi-parameter theory for polymer solutions. We revisit the Groot-Warren theory and investigate the DPD interaction parameters as a function of bead size. In particular, we show a consistent scheme of computing the interfacial tension in a segregated binary mixture. Results for three systems chosen for illustration are in excellent agreement with experimental results. This opens the door for determining DPD interactions using interfacial tension as a fitting parameter. (C) 2004 American Institute of Physics.