Reliable Determination of the Liquid-Vapor Critical Point by the NVT Plus Test Particle Method.
Reliable Determination of the Liquid-Vapor Critical Point by the NVT Plus Test Particle Method.
复制标题
通过 NVT Plus 测试颗粒方法可靠测定液-汽临界点。
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
F. Yonezawa
中科院分区：
文献类型：
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作者：
H. Okumura;F. Yonezawa
结果表明，NVT加试验粒子方法是从原子间相互作用势的微观信息获得汽液临界点可靠数据的有效方法。该方法的基本思想是在正则模拟过程中通过测试粒子插入来计算化学势，并由此确定平衡蒸汽压。模拟在固定体积下进行，使得液相和气相之间不会发生不期望的体积波动。因此，即使在临界点附近也可以使模拟稳定。这是N V T+试验粒子法与N p T+试验粒子法相比的突出优点。我们应用NVT加测试粒子方法的Lennard-Jones 12-6势。我们确定的共存曲线比NpT加测试粒子法的结果更接近临界点。通过应用混合场有限尺度的思想，我们的数据，我们得到的临界时间。
We find out that the N V T plus test particle method is effective to obtain the reliable data for liquid-vapor critical point from microscopic information of interatomic potentials. The basic idea of this method is to calculate chemical potentials by test-particle insertions during canonical simulations, from which the equilibrium vapor pressure is determined. Simulations are performed at a fixed volume so that the undesirable volume fluctuations do not occur between the liquid and vapor phase. As a consequence it becomes possible to make the simulations stable even near the critical point. This is an outstanding advantage of the N V T plus test particle method when compared to the N p T plus test particle method. We apply the N V T plus test particle method to the Lennard-Jones 12–6 potential. We determine the coexistence curve far closer to the critical point than the result of the N p T plus test particle method. By applying the mixed-field finite-size scaling idea to our data, we obtain the critical t...