The melting lines of model systems calculated from coexistence simulations
The melting lines of model systems calculated from coexistence simulations
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DOI：
10.1063/1.1474581
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发表时间：
2002-05
影响因子：
4.4
通讯作者：
James R. Morris;Xueyu Song
中科院分区：
文献类型：
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作者：
James R. Morris;Xueyu Song
我们已经进行了大规模的分子动力学模拟的共存的固相和液相使用4 e（σ/r）n相互作用n=9和n=12，和Lennard-Jones系统，以计算平衡熔化曲线。共存体系向熔融温度迅速演化。P-T熔化曲线与以前的计算吻合得很好，其他体相性质。的熔融曲线的Lennard-Jones系统，使用各种截断的潜力，迅速收敛的功能的潜在的截止，表明远程校正的固体和液体相的自由能非常接近取消。这种方法提供了一种替代传统的方法计算熔解曲线。
We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4e(σ/r)n interactions for n=9 and n=12, and for Lennard-Jones systems, in order to calculate the equilibrium melting curve. The coexisting systems evolve rapidly toward the melting temperature. The P–T melting curves agree well with previous calculations, as do the other bulk phase properties. The melting curve for the Lennard-Jones system, evaluated using various truncations of the potential, converges rapidly as a function of the potential cutoff, indicating that long-range corrections to the free energies of the solid and liquid phases very nearly cancel. This approach provides an alternative to traditional methods of calculating melting curves.