Urbic Tomaz, Dias Cristiano L
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
Physics Department, New Jersey Institute of Technology, Newark, New Jersey 07102-1982, USA.
J Chem Phys. 2014 Mar 7;140(9):094703. doi: 10.1063/1.4867289.
The thermodynamic and structural properties of the planar soft-sites dumbbell fluid are examined by Monte Carlo simulations and integral equation theory. The dimers are built of two Lennard-Jones segments. Site-site integral equation theory in two dimensions is used to calculate the site-site radial distribution functions for a range of elongations and densities and the results are compared with Monte Carlo simulations. The critical parameters for selected types of dimers were also estimated. We analyze the influence of the bond length on critical point as well as tested correctness of site-site integral equation theory with different closures. The integral equations can be used to predict the phase diagram of dimers whose molecular parameters are known.
通过蒙特卡罗模拟和积分方程理论研究了平面软位点哑铃流体的热力学和结构性质。二聚体由两个 Lennard-Jones 片段构成。二维位点-位点积分方程理论用于计算一系列伸长率和密度下的位点-位点径向分布函数，并将结果与蒙特卡罗模拟进行比较。还估计了选定类型二聚体的临界参数。我们分析了键长对临界点的影响，并测试了不同封闭形式下位点-位点积分方程理论的正确性。积分方程可用于预测分子参数已知的二聚体的相图。
