Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-06-29 , DOI: 10.1016/j.fluid.2021.113125 Biplab Kumar Mandal , Pankaj Mishra
Density functional theory (DFT) of freezing and hypernetted chain (HNC) integral equation theory has been used to investigate the nature of pair-correlations and the freezing transitions in a binary mixture of ultrasoft colloidal particles confined to a two-dimensional (2D) plane. The particles of the system interact via Hertzian type model potential with varying softness. The accuracy of the pair-correlations obtained by HNC theory has been tested by performing NVT Monte Carlo (MC) simulation. The partial pair correlation functions of the mixture are found to exhibit non-monotonous behaviour whose nature depends on the softness of the potential and composition. Pair-correlations obtained by solving the HNC integral equation theory have been used in DFT to determine the freezing parameters of fluid-substitutionally disordered triangular solid. The constant pressure phase diagrams in the composition-temperature plane are found to be narrow spindle types.
中文翻译:
超软胶体粒子通过赫兹势相互作用的二维二元混合物中的对相关函数和冻结转变
冻结和超网状链 (HNC) 积分方程理论的密度泛函理论 (DFT) 已用于研究限制在二维 (2D) 平面内的超软胶体粒子的二元混合物中的对相关性质和冻结跃迁. 系统的粒子通过具有不同软度的赫兹型模型势相互作用。通过执行 NVT 蒙特卡罗 (MC) 模拟测试了由 HNC 理论获得的对相关的准确性。发现混合物的部分对相关函数表现出非单调行为,其性质取决于电位和成分的软度。通过求解 HNC 积分方程理论获得的对相关已在 DFT 中用于确定流体替代无序三角形固体的冻结参数。