【摘要】 结合改进的基础度量理论(modified fundamental measure theory,MFMT)和密度泛函理论(Density functional the-ory,DFT),研究了二缔合Lennard-Jones(LJ)流体在纳米缝隙中的相行为.根据平衡时两相温度、化学势及巨势相等的原则,计算了二缔合LJ流体在纳米缝隙中的相平衡.阐明了缔合能量和缝隙宽度对平衡时分子和单体密度分布、吸附-脱吸等温线及汽液共存等热力学性质的影响.更多还原

【Abstract】 The phase behaviors of two-site associating Lennard-Jones(LJ) fluid confined in slit pores were investigated by using the modified fundamental measure theory (MFMT) and density functional theory (DFT). The phase equilibria were determined according to the requirement that temperature,chemical poten-tial and grand potential in both phases should be equal. The influences of association energy and pore width on the thermodynamic properties including equilibrium density distributions of molecules and monomers,adsorption and desorption isotherms,and vapor-liquid coexistence were demonstrated.更多还原