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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe-Andersen equations of motion
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Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe-Andersen equations of motion

机译：使用耗散粒子动力学和Lowe-Andersen运动方程有效控制粗粒液体和聚合物模型的传输系数

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摘要

The dynamics of coarse-grained models obtained through iterative Boltzmann inversion [J. Comput. Chem., 2003, 24, 1624] is always faster than that of the parent atomistic models. In this work, the dissipative particle dynamics (DPD) and Lowe-Andersen (LA) equations of motion are applied in coarse-grained simulations to slow down the coarse-grained dynamics. Both methods provide effective friction and both conserve the linear momentum locally, so that they can be used for the calculation of viscosities. Coarse-grained models of liquid ethylbenzene and of short-chain polystyrene melts are studied. Based on the simulation of ethylbenzene at four different temperatures, empirical rules are proposed for choosing the noise strength in DPD or the bath collision frequency in LA dynamics to reproduce the diffusion coefficients of the fully atomistic simulation. The rules developed using the ethylbenzene system are finally tested on the polystyrene melt where they lead to a close reproduction of the experimental diffusion coefficient.
机译：通过迭代玻尔兹曼反演获得的粗粒度模型的动力学[J．计算Chem。，2003，24，1624]总是比父原子模型快。在这项工作中，耗散粒子动力学（DPD）和Lowe-Andersen（LA）运动方程式被应用在粗粒度模拟中，以减慢粗粒度动力学的速度。两种方法都提供有效的摩擦力，并且都保留了局部的线性动量，因此可以用于粘度计算。研究了液体乙苯和短链聚苯乙烯熔体的粗粒模型。基于在四个不同温度下的乙苯模拟，提出了经验法则，用于选择DPD中的噪声强度或LA动力学中的浴碰撞频率，以重现完全原子模拟的扩散系数。最后，使用乙苯系统制定的规则在聚苯乙烯熔体上进行了测试，从而导致实验扩散系数的近似再现。

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