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Collective modes in simple melts: Transition from soft spheres to the hard sphere limit

机译:简单熔体中的集体模式:从软球体到硬球体极限的过渡

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摘要

We study collective modes in a classical system of particles with repulsive inverse-power-law (IPL) interactions in the fluid phase, near the fluid-solid coexistence (IPL melts). The IPL exponent is varied from n = 10 to n = 100 to mimic the transition from moderately soft to hard-sphere-like interactions. We compare the longitudinal dispersion relations obtained using molecular dynamic (MD) simulations with those calculated using the quasi-crystalline approximation (QCA) and find that this simple theoretical approach becomes grossly inaccurate for n  ≳ 20. Similarly, conventional expressions for high-frequency (instantaneous) elastic moduli, predicting their divergence as n increases, are meaningless in this regime. Relations of the longitudinal and transverse elastic velocities of the QCA model to the adiabatic sound velocity, measured in MD simulations, are discussed for the regime where QCA is applicable. Two potentially useful freezing indicators for classical particle systems with steep repulsive interactions are discussed.
机译:我们研究了在经典的粒子系统中,在流体-固相共存(IPL熔体)附近具有斥力逆幂律(IPL)相互作用的粒子的集体模式。 IPL指数在n = 10到n = 100之间变化,以模拟从中等程度的软到硬球状相互作用的过渡。我们将使用分子动力学(MD)模拟获得的纵向色散关系与使用准晶体近似(QCA)计算得到的纵向色散关系进行比较,发现这种简单的理论方法对于n≥20变得非常不准确。类似地,高频(瞬时弹性模量,预测它们随着n的增加而发散,在这种情况下是没有意义的。讨论了QCA模型的纵向和横向弹性速度与绝热声速的关系,该关系在MD模拟中测量,适用于QCA适用的情况。讨论了具有陡峭斥力相互作用的经典粒子系统的两种潜在有用的冻结指标。

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