Thermophysical properties of low-density polystyrene under extreme conditions using ReaxFF molecular dynamics
Thermophysical properties of low-density polystyrene under extreme conditions using ReaxFF molecular dynamics
复制标题
使用 ReaxFF 分子动力学研究极端条件下低密度聚苯乙烯的热物理性质
DOI：
10.1080/00268976.2021.1878304
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发表时间：
2021-04
影响因子：
1.7
通讯作者：
Zhenghong Li
中科院分区：
文献类型：
--
作者：
Yu Cao;Yanyun Chu;Zhen Wang;Jianmin Qi;Lin Zhou;Zhenghong Li
ABSTRACT The low-density polystyrene is often chosen as the converter material in high energy density physics experiments. The accurate thermodynamic and transport properties of polystyrene under extreme conditions are necessary for reliable magneto-hydrodynamic simulations. Based on the ReaxFF molecular dynamics (RMD) simulation, the equation of state, thermal conductivity, atomic structure, and self-diffusion coefficient of low-density polystyrene have been investigated across a wide range of temperatures (1000–10,000 K) and densities (0.01–3.4 g/cm3). The results using RMD calculations considering the bond dissociation of polystyrene along with the principal Hugoniot curve show good agreement with experimental and the SESAME model. The transport properties (self-diffusion coefficient) from the corresponding microscopic time autocorrelation functions are obtained using RMD simulation, and the thermal conductivities are calculated using non-equilibrium molecular dynamic simulation. By investigating the bond dissociation of polystyrene, the stable H–H bond is found to be affected greatly by high temperatures and pressures. The calculation results can be helpful for future theoretical and experimental studies in high energy density research. GRAPHICAL ABSTRACT
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DOI：
10.1017/9781316676448.006
发表时间：
2018-12
期刊：
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影响因子：
--
作者：
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通讯作者：
Anthony di Fabio
DOI：
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2004-11
期刊：
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影响因子：
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通讯作者：
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发表时间：
2013-12
期刊：
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影响因子：
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作者：
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通讯作者：
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DOI：
10.1109/worlds450073.2020.9210346
发表时间：
2019-11
期刊：
2020 Fourth World Conference on Smart Trends in Systems, Security and Sustainability (WorldS4)
影响因子：
--
作者：
Philip D. Plowright
通讯作者：
Philip D. Plowright