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首页> 外文期刊>Journal of Computer Chemistry, Japan -International Edition >Calculation of the Melting Entropy of Argon at Constant Volume Using Molecular Dynamics
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Calculation of the Melting Entropy of Argon at Constant Volume Using Molecular Dynamics

机译：利用分子动力学计算等体积氩的熔融熵

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The melting entropy values of argon at constant volume (Δ_(v)S ) as a function of density were calculated using molecular dynamics simulations. These calculations employed cells with N = 864 molecules. The resulting entropy of melting per particle, Δ_(v)S/N , was found to be essentially constant (with some slight effect of the crystal form) and nearly equal to 0.5 k, where k is the Boltzmann constant. The melting entropy values at constant pressure (Δ_(p)S ) were also determined and it was observed that Δ_(p)S > Δ_(v)S . In addition, variations in the vibrational frequency in the liquid were compared with fluctuations in the solid near the melting point as a means of further investigating the melting entropy.
机译：使用分子动力学模拟计算了恒定体积下的氩的熔融熵值（Δi_（v）S）作为密度的函数。这些计算采用了N ＝ 864个分子的细胞。发现所得的每个粒子的熔化熵Δi（（v）S / N）基本恒定（对晶体形式有轻微影响）并且几乎等于0.5k，其中k是玻尔兹曼常数。还确定了在恒定压力下的熔融熵值（Δi_（p）S），并且观察到Δi_（p）S>Δi_（v）S。另外，将液体中的振动频率的变化与熔点附近的固体的波动进行比较，作为进一步研究熔融熵的一种手段。

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