Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures
Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures
复制标题
DOI：
10.1021/ma801910r
复制
发表时间：
2008-11
期刊：
影响因子：
5.5
通讯作者：
H. Qian;P. Carbone;Xiaoyu Chen;H. A. Karimi‐Varzaneh;C. Liew;F. Müller-Plathe
中科院分区：
文献类型：
--
作者：
H. Qian;P. Carbone;Xiaoyu Chen;H. A. Karimi‐Varzaneh;C. Liew;F. Müller-Plathe
在这篇文章中，我们提出了粗粒度的潜力，在298 K开发和无定形聚苯乙烯在500 K开发的压力校正迭代玻尔兹曼反演方法。势针对完全原子模拟进行优化，直到从粗粒度模拟生成的径向分布函数与原子模拟一致。在不同链长的粗粒聚苯乙烯熔体中，链统计的Flory指数为0.58。在很宽的温度范围内，聚苯乙烯和聚苯乙烯的电势都是可转移的。完全原子模拟的热膨胀系数在两个系统的粗粒度模型中得到了很好的再现。然而，对于双金属的情况，粗粒势是温度依赖性的。当转移到其他温度时，需要通过温度因子T/T0来修改电势; T0 = 298 K是粗粒化的温度。
In this article, we present coarse-grained potentials of ethylbenzene developed at 298 K and of amorphous polystyrene developed at 500 K by the pressure-corrected iterative Boltzmann inversion method. The potentials are optimized against the fully atomistic simulations until the radial distribution functions generated from coarse-grained simulations are consistent with atomistic simulations. In the coarse-grained polystyrene melts of different chain lengths, the Flory exponent of 0.58 is obtained for chain statistics. Both potentials of polystyrene and ethylbenzene are transferable over a broad range of temperature. The thermal expansion coefficients of the fully atomistic simulations are well reproduced in the coarse-grained models for both systems. However, for the case of ethylbenzene, the coarse-grained potential is temperature-dependent. The potential needs to be modified by a temperature factor of T/T0 when it is transferred to other temperatures; T0 = 298 K is the temperature at which the coarse-gr...