关于振动能流的不对称性
On the Asymmetry of Vibrational Energy Flow
摘要：
本文提出了一个简单的分子水平振动能流方向性预测模型。该模型是基于一个振动能量传播分析，使用从头算分子动力学和福井功能和本地软反应性指数来自DFT。通过使用这个简单的概念模型，我们给出了一个令人信服的理由，以前的理论和实验报告的不对称振动能量扩散的蛋白质和高能材料。我们在这里提出了分子振动能量弛豫的三个基本规则：（i）振动能从软位点流向硬位点，但不是以相反的方向，（ii）当振动能直接注入硬位点时，振动能被捕获在该位点中，以及（iii）如果振动能在可极化位点中被泵送并且具有不同柔软度的两个位点是可用的，能量将传播到最软的那一个。
英文摘要：
A simple model to predict the directionality of vibrational energy flow at molecular level is presented. This model is based on a vibrational energy propagation analysis using ab intio molecular dynamics and the Fukui function and local softness reactivity indexes derived from DFT. By using this simple conceptual model we are giving a cogent rationale to previous theoretical and experimental reports of asymmetrical vibrational energy diffusion in proteins and energetic materials. We proposed here three basic rules for the Vibrational Energy Relaxation in molecules: (i) the vibrational energy flows form a soft site to a hard site but not in the opposite direction, (ii) when vibrational energy is injected directly to a hard site, it is trapped in this site, and (iii) if the vibrational energy is pump in a polarizable site and two sites with different softness are available, the energy will propagate to the softest one.
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