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首页> 外文会议>Society of Plastics Engineers annual technical conference;ANTEC'95 >CONFORMATIONS, ORDER, AND DYNAMICS OF POLYMETHYLENE AND POLYOXYETHYLENE CHAINS IN THE MELTS FROM MOLECULAR DYNAMICS SIMULATIONS
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CONFORMATIONS, ORDER, AND DYNAMICS OF POLYMETHYLENE AND POLYOXYETHYLENE CHAINS IN THE MELTS FROM MOLECULAR DYNAMICS SIMULATIONS

机译：分子动力学模拟中熔体中聚乙烯和聚氧乙烯链的构象，顺序和动力学

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摘要

Molecular dynamics simulations of polymer melts of n-C_(44)H_(90) and H(CH_2OCH_2)_(12)H chains have been carried out based on well calibrated explicit atom models. For n-C_(100)H_(202) melts, an optimized united atom model has been employed to obtain the equilibrated melt and the long-time dynamics, while the local motions have been studied by an explicit atom model. The results of the simulations have been compared with experiments as well as predictions of unperturbed rotational isomeric states (RIS) models, Rouse theory, and models of local chain motions.
机译：基于良好校准的显式原子模型，对n-C_（44）H_（90）和H（CH_2OCH_2）_（12）H链的聚合物熔体进行了分子动力学模拟。对于n-C_（100）H_（202）熔体，采用了优化的联合原子模型来获得平衡的熔体和长期动力学，同时通过显式原子模型研究了局部运动。仿真结果已与实验以及无扰动旋转异构状态（RIS）模型，Rouse理论和局部链运动模型的预测进行了比较。

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