缔合Lennard-Jones流体在纳米缝隙中的界面性质研究

Investigation of Interfacial Properties for Associating Lennard-Jones Fluids Confined in Slit Pores

结合改进的基础度量理论(modified fundamental measure theory,MFMT)和一阶平均球近似理论(first-order mean-spherical approximation theory,FMSA),建立了二缔合Lennard-Jones(LJ)流体在纳米缝隙中的自由能模型.应用密度泛函理论(Density functional theory,DFT),研究了界面张力等温线及汽液平衡时的界面张力,阐明了外场强度、缔合能量和缝隙宽度对汽液界面张力的影响.

The Helmholtz free energy functional for two-site associating Lennard-Jones （LJ） fluid confined in slit pores was established by combining the modified fundamental measure theory （MFMT） and first-order mean-spherical approximation theory （FMSA）. The interfacial tension isotherms and the equilibrium interfacial tensions were investigated by using the density functional theory （DFT）. The effects of the wall force, association energy and pore width on interfacial tensions were demonstrated.