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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.
The phase behavior of two association Lennard-Jones (LJ) fluids in nanogap was studied with modified fundamental measure theory (MFMT) and density functional theory (DFT) The phase equilibrium of two associated LJ fluids in nanogap was calculated based on the principle of equal temperature, chemical potential and giant potential of two phases at equilibrium, and the correlation between energy and gap width on the density distribution of molecules and monomers, Desorption isotherm and the coexistence of vapor and other thermodynamic properties.