Multibaric-Multithermal Ensemble Study of Liquid-Solid Phase Transition in Lennard-Jones Particles
Multibaric-Multithermal Ensemble Study of Liquid-Solid Phase Transition in Lennard-Jones Particles
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Lennard-Jones 颗粒液固相变的多元多热系综研究
DOI：
10.1143/jpsjs.81sa.sa014
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发表时间：
2012
影响因子：
1.7
通讯作者：
A. Mitsutake and K. Yasuoka
中科院分区：
文献类型：
--
作者：
T. Kaneko;A. Mitsutake and K. Yasuoka
本文对108和256粒子的Lennard-Jones系统进行了分子动力学模拟。使用重新加权技术，等压热容的温度依赖性的计算，和液-固共存曲线的压力-温度平面上也确定从热容峰。该曲线与文献报道的其它方法所得曲线吻合较好。
Molecular dynamics simulations in a multibaric–multithermal ensemble have been carried out for Lennard-Jones systems of 108 and 256 particles. Using reweighting techniques, the temperature dependence of the isobaric heat capacity is calculated, and a liquid–solid coexistence curve on the pressure-temperature plane is also determined from heat capacity peaks. The curve is in good agreement with those obtained by other methods in previous reports.