Molecular simulation of the vapor–liquid coexistence of mercury
Molecular simulation of the vapor–liquid coexistence of mercury
复制标题
汞气液共存的分子模拟
DOI：
10.1063/1.1605381
复制
发表时间：
2003
影响因子：
4.4
通讯作者：
R. Sadus
中科院分区：
文献类型：
--
作者：
G. Raabe;R. Sadus
汞的汽液共存性质是通过分子模拟确定的，使用经验分子间势，从头算两体势和有效的多体分子间势。与实验的比较表明，单独的对相互作用不足以解释汞的汽液共存性质。结果表明，理论和实验之间的非常好的协议，可以通过结合一个准确的两体从头算电位与经验确定的多体贡献。由于这种多体的贡献，我们可以可靠地预测汞的相共存性质和蒸发热。汞的电子对分布函数也可以合理的精度预测。© 2003年美国物理研究所。@DOI：10.1063/1.1605381#
The vapor‐liquid coexistence properties of mercury are determined from molecular simulation using empirical intermolecular potentials, ab initio two-body potentials, and an effective multibody intermolecular potential. Comparison with experiment shows that pair-interactions alone are inadequate to account for the vapor‐liquid coexistence properties of mercury. It is shown that very good agreement between theory and experiment can be obtained by combining an accurate two-body ab initio potential with the addition of an empirically determined multibody contribution. As a consequence of this multibody contribution, we can reliably predict mercury’s phase coexistence properties and the heats of vaporization. The pair distribution function of mercury can also be predicted with reasonable accuracy. © 2003 American Institute of Physics. @DOI: 10.1063/1.1605381#