Sweatman Martin B, Atamas Alexander, Leyssale Jean-Marc
Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom.
J Chem Phys. 2009 Jan 14;130(2):024101. doi: 10.1063/1.3039190.
The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.
结合热力学积分（TI）的自参考（SR）方法[斯韦特曼等人，《化学物理杂志》128, 064102 (2008)]被扩展用于处理刚性线性物体系统。然后，该方法应用于通过蒙特卡罗模拟获得硬哑铃和 Lennard-Jones 哑铃系统的α-N₂相和塑性面心立方相的正则系综亥姆霍兹自由能。总体上与参考文献数据取得了良好的一致性，这表明 SR-TI 方法可能非常通用且稳健。
