流体中的原子动力学：再探简正模分析
Atomic dynamics in fluids: Normal mode analysis revisited
AI总结：
本研究针对液体强动态无序导致微观热性质难表征的问题，通过分析高温Lennard-Jones氩系统的瞬时本征模，揭示液体简正模兼具类固体与类气体模式的特性，完善了液体简正模分析的理论认知。
摘要：
由于液体存在强动态无序性，难以对其原子自由度进行表征，因此从微观层面理解液体热性质是一项具有挑战性的课题。过去几十年间，学界对将固体的简正模分析拓展应用于液体瞬时结构的研究抱有浓厚兴趣，但这些不稳定结构衍生的简正模的本质仍不明确。本研究探究了多种高温Lennard-Jones氩液/氩气系统动力学矩阵的瞬时本征模，证明简正模可解释为T→∞（气体）与T=0（固体）模式描述的插值结果。研究发现，随着温度升高，简正模的碰撞性与平移性不断增强，呈现出类气体的原子行为而非振动特性，表明液体中的简正模可同时用类固体模式与类气体模式来描述。
英文摘要：
Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests in the past few decades to extend the normal mode analysis for solids to instantaneous structures of liquids. However, the nature of normal modes that arise from these unstable structures is still elusive. In this work, we explore the instantaneous eigenmodes of dynamical matrices of various Lennard-Jones argon liquid/gas systems at high temperatures and show that the normal modes can be interpreted as an interpolation of T \to \infty (gas) and T = 0 (solid) mode descriptions. We find that normal modes become increasingly collisional and translational, recovering atomistic gas-like behavior rather than vibrational with increase in temperature, suggesting that normal modes in liquids may be described by both solid-like and gas-like modes.
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