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首页> 外文期刊>The Journal of Chemical Physics >Polyisoprene local dynamics in solution: Comparison between molecular dynamics simulations and high order diffusion theory
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Polyisoprene local dynamics in solution: Comparison between molecular dynamics simulations and high order diffusion theory

机译：溶液中的聚异戊二烯局部动力学：分子动力学模拟与高阶扩散理论之间的比较

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摘要

The loca dynamics of a cis-1,4-polyisoprene of ten monomer units in dilute toluene solution is approached by deterministic molecular dynamics (MD) simulations and by a high-order mode-coupling diffusion theory. The first- and second-rank orientation autocorrelation functions for virtual bonds connecting the repeat units are calculated from the theory and compared to the same quantities calculated directly from the MD trajectory. The equilibrium statistical averages needed in the theory are calculated from a time average along the same MD trajectory. The correlation functions from the simulation are found to be almost coincident when significant contributions to high orders in te mode-coupling expansion are considered. Evan the first-order diffusoin theory represents a good approximation to the MD result. Alternatively, when the statistics are obtained by substituting the trajectory in the explicit solvent with a suitable trajectory in the vacuum, the local dynamics is stil well-approximated by the diffusion theory. The study addresses the relationship between correlation functions of different rank, which has been shown to be universal for chains undergoing a first-order Gaussian random process.
机译：确定性分子动力学（MD）模拟和高阶模式耦合扩散理论探讨了十个单体单元在稀甲苯溶液中的顺式1,4-聚异戊二烯的局部动力学。根据理论计算连接重复单元的虚拟键的第一和第二级取向自相关函数，并将其与直接从MD轨迹计算出的相同量进行比较。理论上需要的均衡统计平均值是根据沿着相同MD轨迹的时间平均值计算得出的。当考虑到对te模式耦合扩展中的高阶有重要贡献时，从仿真中发现相关函数几乎是一致的。埃文的一阶扩散理论代表了MD结果的良好近似。或者，当通过在真空中用合适的轨迹替换显式溶剂中的轨迹来获得统计量时，局部动力学仍然被扩散理论很好地逼近。该研究解决了不同等级的相关函数之间的关系，这对于经历一阶高斯随机过程的链是普遍的。

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