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Multiple Time-Scale Molecular Simulations: Modeling Realistic Loading Rates

机译:多种时标分子模拟:模拟实际加载速率

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The vast gap between the molecular dynamics (MD) and experimental time scales poses serious problems to direct comparison between the MD simulation and experimental results. The inability of the traditional MD simulation methods to model long enough time scales also results in modeling unrealistically high loading rates and strain rates that are usually at least six or seven orders of magnitude higher than the corresponding experimental values. This may have a tremendous effect on the realism and quality of the simulation results. In the current presentation, the issues of the time-scale disparity between MD and experiments are discussed, and a novel approach to extending the MD time scale is proposed. The new method essentially consists in coupling molecular dynamics and molecular statics in one numerical simulation.
机译:分子动力学(MD)和实验时间尺度之间的巨大差距给直接比较MD模拟和实验结果带来了严重的问题。传统的MD仿真方法无法对足够长的时间尺度进行建模,还导致对不实际的高加载速率和应变速率进行建模,这些加载速率和应变速率通常比相应的实验值高至少六个或七个数量级。这可能对仿真结果的真实性和质量产生巨大影响。在当前的介绍中,讨论了MD和实验之间的时标差异问题,并提出了一种扩展MD时标的新方法。新方法本质上在于在一个数值模拟中耦合分子动力学和分子静力学。

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