分子动力学
聚合物
材料科学
电介质
化学物理
弹性体
电场
天然橡胶
分子间力
偶极子
复合材料
计算化学
化学
分子
有机化学
物理
光电子学
量子力学
作者
Ling Lü,Zhao Chen,Hao Zhang,Fei Cai,Sizhu Wu
标识
DOI:10.1002/mats.202200006
摘要
Abstract The influence of the molecular structure of carboxylated acrylonitrile‐butadiene rubber (XNBR) on the dielectric properties through nonequilibrium molecular dynamics (NEMD) simulations is investigated here. The NEMD simulations are performed for calculating the permittivity ( ε ) of XNBR under different alternating electric field strength ( E i ), alternating electric field frequency ( E f ), and temperature. The simulation results show a similar change trend with the reported experimental consequence of dielectric elastomer. Interestingly, a critical alternating E i at which the dielectric properties of XNBR with different acrylonitrile contents change seriously is found. Moreover, a deep insight into the mechanisms of the dielectric and thermal performance of XNBR is explored through the analysis from the atomistic level, including intermolecular interaction, fractional free volume, molecular chain migration ability, hydrogen bonds breaking and reformation, dipole autocorrelation function, phonon vibration power spectrum, and kinetic energy. The research results will inspire the design of polymer structures to obtain high‐performance polymer materials.
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