缔合流体在纳米缝隙中的相行为研究InvestigationofPhaseBehaviors.PDFVIP

2010 年第68 卷 化 学 学 报 Vol. 68, 2010 第17 期, 1681～1686 ACTA CHIMICA SINICA No. 17, 1681～1686 ·研究论文· 缔合流体在纳米缝隙中的相行为研究 吴慧杰 李小森* ( 中国科学院广州能源研究所 中国科学院可再生能源与天然气水合物重点实验室 广州 510640) 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. 关键词 二缔合Lennard-Jones 流体; 纳米缝隙; 相行为; 密度泛函理论 Investigation of Phase Behaviors for Associating Lennard-Jones Fluids Confined in Slit Pores Wu, Huijie Li, Xiaosen* (Key Laboratory of Renewable Energy and Gas Hydrate, CAS, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, China) 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. Keywords two-site associating Lennard-Jones fluid; slit pore; phase behavior; density functional theory 在纳米级缝隙等受限制空间中, 由于流体分子受到 等三种方法, 其中 DFT 由于计算所需的机时相对较少