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首页> 外文会议>International Conference on Computational Nanoscience and Nanotechnology(ICCN 2002); 20020421-25; San Juan,PR(US) >Atomic-Level Description of Stress in Dense Polymeric Systems
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Atomic-Level Description of Stress in Dense Polymeric Systems

机译：致密聚合物体系中应力的原子级描述

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摘要

A new framework is being developed to describe stress production and relaxation in dense polymeric systems. Stress is traditionally defined on the molecular scale, with the chains being regarded as entropic springs. In this view, the polymeric chains are considered to be always in tension and stress is due exclusively to bonded interactions along the chains. Stretching the chains leads to a retractive force of an entropic nature. Non-bonded interactions between atoms belonging to neighboring chains are considered to lead to hydrostatic stress only. The new description is defined on the atomic rather than on the molecular scale. It takes into account all (bonded and non-bonded) interactions, and makes no apriori assumption about the behavior of any component of the system. Since it is defined on the atomic scale, the description captures all fast and slow relaxation modes that correspond to short and long wavelength perturbations, respectively. It is therefore equally applicable to small and large volumes of material and to short and long chains. This report presents a brief overview of this new framework. It is discussed which assumptions made in the molecular theory are justified by atomistic simulation results and which are not. It is shown that both theories are in qualitative agreement with the experimentally observed physical picture, while the atomic scale description offers the advantages mentioned above.
机译：正在开发一种新的框架来描述致密聚合物体系中的应力产生和松弛。传统上，应力是在分子尺度上定义的，链被视为熵弹簧。根据这种观点，认为聚合物链始终处于张紧状态，并且应力完全是由于沿链的键合相互作用所致。拉伸链条会导致熵回缩。属于相邻链的原子之间的非键相互作用被认为仅导致静水压力。新的描述是在原子上而不是分子上定义的。它考虑了所有（绑定和非绑定）交互，并且不对系统任何组件的行为做出先验假设。由于它是在原子尺度上定义的，因此该描述捕获了分别对应于短和长波长扰动的所有快速和慢弛豫模式。因此，它同样适用于少量和大量的物料以及短链和长链。本报告简要介绍了此新框架。讨论了分子理论中的哪些假设是通过原子模拟结果证明的，哪些没有。结果表明，两种理论在质量上都与实验观察到的物理图像吻合，而原子尺度的描述则提供了上述优点。

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