A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia
A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia
复制标题
用于氨热力学性质分子模拟的简单有效对势
DOI：
10.1080/00268979909482913
复制
发表时间：
1999
影响因子：
1.7
通讯作者：
G. Maurer
中科院分区：
文献类型：
--
作者：
T. Kristóf;J. Vorholz;J. Liszi;B. Rumpf;G. Maurer
提出了一种新的优化有效对势模型，适用于预测包括气液共存数据在内的液氨热力学性质。相行为是使用最近开发的吉布斯系综蒙特卡罗方法确定的。此外，液体结构特征、介电常数和超临界特性是通过等温等压系综中的蒙特卡罗模拟确定的。电势对模型的第二维里系数是在较宽的温度范围内计算的。所有特性均与氨的实验数据或多参数状态方程的结果进行比较。发现新模型产生的共存特性和第二维里系数分别与实验数据和状态方程的结果非常吻合。
A new optimized effective pair potential model is proposed, which is appropriate for the prediction of thermodynamic properties of fluid ammonia including vapour—liquid coexistence data. The phase behaviour is determined using a recently developed version of the Gibbs ensemble Monte Carlo method. Furthermore, liquid structure characteristics, the dielectric constant and supercritical properties are determined by Monte Carlo simulations in the isothermal—isobaric ensemble. The second virial coefficient of the pair potential model is calculated over a broad range of temperature. All properties are compared with experimental data or results of a multi-parameter equation of state for ammonia. The new model is found to yield coexistence properties and second virial coefficients in good agreement with experimental data and the results of the equation of state, respectively.