TRANSITIONING MODEL POTENTIALS TO REAL SYSTEMS
TRANSITIONING MODEL POTENTIALS TO REAL SYSTEMS
复制标题
将模型潜力转化为实际系统
DOI：
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复制
发表时间：
1999
期刊：
影响因子：
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通讯作者：
B. Rice
中科院分区：
文献类型：
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作者：
S. Bembenek;B. Rice
通过恒温恒压分子动力学(NPT-MD)和蒙特卡罗(NPT-MC)计算机模拟的新应用，优化了描述Ar在固定压力下整个液态的两对势的参数。这些势的形式是修正的Lennard-Jones势和Lennard-Jones势。由NPT-MD模拟确定的优化势能重现了实验密度、内能和热焓，在大部分液体范围内误差小于1%，并得到了与实验非常一致的自扩散系数。由NPT-MC模拟确定的电势的结果与实验偏差不超过5.89%(温度直到汽化)几乎是一致的。此外，在100-600atm的压力范围和100-140K的温度范围内，使用该势预测的摩尔体积都在实验值的0.83%以内。这些..。
The parameters of two pair potentials that describe argon over its entire liquid phase at a fixed pressure were optimized through a novel application of constant temperature and pressure molecular dynamics (NPT-MD) and Monte Carlo (NPT-MC) computer simulations. The forms of these potentials were those of a modified Lennard-Jones potential and a Lennard-Jones potential. The optimized potential determined using NPT-MD simulations reproduces experimental densities, internal energies and enthalpies with an error less than 1% over most of the liquid range and yields self-diffusion coefficients that are in excellent agreement with experiment. The results using the potential determined by NPT-MC simulations are in almost as good agreement with deviations from experiment of no more than 5.89% for temperatures up to vaporization. Additionally, molar volumes predicted using this potential at pressures in the range 100–600 atm and over temperatures in the range 100–140K were within 0.83% of experimental values. Thes...