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首页> 外文期刊>Journal of Chemical Physics >A novel method for analyzing energy relaxation in condensed phases using nonequilibrium molecular dynamics simulations: Application to the energy relaxation of intermolecular motions in liquid water
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A novel method for analyzing energy relaxation in condensed phases using nonequilibrium molecular dynamics simulations: Application to the energy relaxation of intermolecular motions in liquid water

机译：一种使用非平衡分子动力学模拟分析凝聚相中能量弛豫的新方法：在液态水中分子间运动的能量弛豫中的应用

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摘要

We present a novel method to investigate energy relaxation processes in condensed phases using nonequilibrium molecular dynamics simulations. This method can reveal details of the time evolution of energy relaxation like two-color third-order IR spectroscopy. Nonetheless, the computational cost of this method is significantly lower than that of third-order response functions. We apply this method to the energy relaxation of intermolecular motions in liquid water. We show that the intermolecular energy relaxation in water is characterized by four energy transfer processes. The structural changes of the liquid associated with the energy relaxation are also analyzed by the nonequilibrium molecular dynamics technique. © 2011 American Institute of Physics Article Outline INTRODUCTION FREQUENCY RESOLVED TRANSIENT KINETIC ENERGY ANALYSIS COMPUTATIONAL DETAILS RESULTS AND DISCUSSION CONCLUSIONS
机译：我们提出了一种使用非平衡分子动力学模拟研究凝聚相中能量弛豫过程的新方法。这种方法可以揭示能量弛豫时间演化的细节，例如二色三阶红外光谱。但是，该方法的计算成本明显低于三阶响应函数。我们将此方法应用于液态水中分子间运动的能量弛豫。我们表明，水中的分子间能量弛豫的特征在于四个能量转移过程。还通过非平衡分子动力学技术分析了与能量弛豫相关的液体的结构变化。 ©2011美国物理研究所文章大纲简介频率分辨的瞬态动能分析计算细节结果和讨论结论

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