| Lennard－Jones流体化学位的Monte Carlo分子模拟 |
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| 引用本文： | 吴雄武,时钧. Lennard－Jones流体化学位的Monte Carlo分子模拟[J]. 计算机与应用化学, 1994, 0(2) |
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| 作者姓名： | 吴雄武 时钧 |
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| 作者单位： | 南京化工学院化工系 |
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| 基金项目： | 国家自然科学青年基金,江苏省教委青年教师基金 |
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| 摘 要： | 提出了用于计算体系化学位的ＭｏｎｔｅＣａｒｌｏ逐级取样分子模拟方法。这一方法克服了通常试验粒子方法在高密度或复杂分子体系中所存在的取样困难。应用这一方法对Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ流体在密度ρσ３＝０．６５，０．７０，０．８０，０．９０时的化学位进行模拟的结果是令人满意的，表明该方法能有效地模拟高密度流体的化学位。
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| 关 键 词： | MonteCarlo，分子模拟，化学位，Lennard－Jones流体 |
A MONTE CARLO SIMULATION OF THE CHEMICAL POTENTIAL OF LENNARD-JONES FLUIDS |
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| Wu Xiongwu, Shi Jun. A MONTE CARLO SIMULATION OF THE CHEMICAL POTENTIAL OF LENNARD-JONES FLUIDS[J]. Computers and Applied Chemistry, 1994, 0(2) |
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| Authors: | Wu Xiongwu Shi Jun |
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| Abstract: | A stepwise sampling Monte Carlo simulation method is proposed for the estimation of the chemical potential. Application of the new technique to Lennard-Jones fluids shows that it is capable of providing reliable estimates of the chemical potentials even at high densities where other existing methods are difficult to apply. |
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| Keywords: | Monte Carlo Molecular simulation Chemical potential Lennard-Jones fluid |
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