Fu Dong
School of Environmental Science and Engineering, North China Electric Power University, Baoding, 071003, People's Republic of China.
J Chem Phys. 2006 Apr 28;124(16):164701. doi: 10.1063/1.2189240.
The excess Helmholtz free energy functional is formulated in terms of a modified fundamental measure theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)] for a short ranged repulsion and a first-order mean-spherical approximation theory [Y. P. Tang, J. Chem. Phys. 118, 4140 (2003)] for a long ranged attraction. Within the framework of the density functional theory, the density profile, excess adsorption, solvation force, and plate-fluid interfacial tension of a Lennard-Jones fluid confined in slit pores are predicted, and the results agree well with the simulation data. The phase equilibria inside the slit pores are determined according to the requirement that temperature, chemical potential, and grand potential in coexistence phases should be equal, and the plate-fluid interfacial tensions at equilibrium states are predicted consequently.
过量亥姆霍兹自由能泛函是根据修正的基本度量理论[Y. X. Yu和J. Z. Wu，《化学物理杂志》117, 10156 (2002)]来描述短程排斥作用，并根据一阶平均球近似理论[Y. P. Tang，《化学物理杂志》118, 4140 (2003)]来描述长程吸引作用。在密度泛函理论框架内，预测了限制在狭缝孔中的 Lennard-Jones 流体的密度分布、过量吸附、溶剂化力和板-流体界面张力，结果与模拟数据吻合良好。根据共存相中温度、化学势和巨势应相等的要求，确定狭缝孔内的相平衡，并据此预测平衡态下的板-流体界面张力。
