Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide.
Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide.
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吉布斯系综方法的非哈密顿分子动力学实现。
DOI：
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发表时间：
2007
影响因子：
4.4
通讯作者：
D. Searles
中科院分区：
文献类型：
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作者：
Christoph Bratschi;H. Huber;D. Searles
本文介绍的Gibbs系综分子动力学算法（论文一）[C]。Bratschi和H. Huber， J. Chem。理论物理。[v126, 164104(2007)]应用于最近发表的两个CO2从头算对势，Bock-Bich-Vogel和对称适应摄动理论位-位势。首次计算了这些电位的临界性质。将单、两相区临界值和临界点与蒙特卡罗结果进行了比较，以证明分子动力学算法的准确性，并与实验进行了比较，以检验电位的准确性。在液体、气体和超临界状态下进行压力计算，并用于解释潜在的相关影响和系统差异。最佳从头算电位产率与实验结果吻合较好。
The Gibbs ensemble molecular dynamics algorithm introduced in the preceding paper (paper I) [C. Bratschi and H. Huber, J. Chem. Phys. v126, 164104 (2007)] is applied to two recently published CO2 ab initio pair potentials, the Bock-Bich-Vogel and symmetry-adapted perturbation theory site-site potentials. The critical properties of these potentials are calculated for the first time. Critical values and points in the single and two-phase zones are compared with Monte Carlo results to demonstrate the accuracy of the molecular dynamics algorithm, and are compared with experiment to test the accuracy of the potentials. Pressure calculations in the liquid, gas, and supercritical states are carried out and are used to explain potential-related effects and systematic discrepancies. The best ab initio potential yields results in good agreement with experiment.