High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications
High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications
复制标题
各种应用的聚合物热物理性质的高通量分子动力学模拟和验证
DOI：
10.26434/chemrxiv.12250229
复制
发表时间：
2020
影响因子：
5
通讯作者：
Joseph E. Goose
中科院分区：
文献类型：
--
作者：
M. A. F. Afzal;A. Browning;A. Goldberg;M. Halls;J. Gavartin;T. Morisato;Thomas Hughes;D. Giesen;Joseph E. Goose
的最新进展
图形处理器(GPU)硬件及其改进
原子模拟程序的效率允许
对大量聚合物进行筛选以预测需要的性能
长分子动力学的运行和分析
(MD)大分子体系的轨道。本文概述了一种有效的MD
基于GPU MD模拟和精化的冷却模拟工作流
用于计算玻璃化转变温度(Tg)的优化液体势(OPLS3e)力场
在Bicerano1报告的315种聚合物实验值中，我们观察到与预测的Tg很好地一致
通过对各种聚合物的实验观察得出的值，这些
确认了明显的效用
描述的工作流程。在分段冷却过程中进行模拟计算
在Tg中，聚合物的子集清楚地显示出有序结构
随着温度的降低而发展。这样的聚合物有一点
特定体积与温度曲线上的间断，我们将其关联
与熔化温度(TM)的关系。我们展示了两者的区别
通过检测聚乙烯来区分结晶聚合物和非晶态聚合物。线型
聚乙烯显示出不连续的
比体积与温度的关系图，但我们没有观察到支化聚乙烯模拟的不连续性。
Recent advances in
graphics-processing-unit (GPU) hardware and improved
efficiencies of atomistic simulation programs allow
the screening of a large number of polymers to predict properties that require
running and analyzing long Molecular Dynamics
(MD) trajectories of large molecular systems. This paper outlines an efficient MD
cooling simulation workflow based on GPU MD simulation and the refined
Optimized Potentials for Liquids Simulation (OPLS) OPLS3e force field to calculate glass transition temperatures (Tg)
of 315 polymers for which experimental values were reported by Bicerano.1 We observed good agreement of predicted Tg
values with experimental observation across a wide range of polymers, which
confirms the clear utility of the
described workflow. During the stepwise cooling simulation for the calculation
of Tg, a subset of polymers clearly showed an ordered structure
developing as the temperature decreased. Such polymers have a point of
discontinuity on the specific volume vs. temperature plot, which we associated
with the melting temperature (Tm). We demonstrate the distinction
between crystallized and amorphous polymers by examining polyethylene. Linear
polyethylene shows a discontinuity in the
specific volume vs. temperature plot, but we do not observe the discontinuity for branched polyethylene simulations.
影响因子：
16.6
作者：
Xie, Renxuan;Weisen, Albree R.;Gomez, Enrique D.
通讯作者：
Gomez, Enrique D.