GIEC OpenIR  > 中国科学院广州能源研究所
Alternative TitleInvestigation of Phase Behaviors for Associating Lennard-Jones Fluids Confined in Slit Pores
Wu Huijie(吴慧杰); Li Xiaosen(李小森)
Contribution Rank[Wu Huijie(吴慧杰); Li Xiaosen(李小森)] Chinese Acad Sci, Guangzhou Inst Energy Convers, CAS, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
Corresponding AuthorWu, HJ (reprint author), Chinese Acad Sci, Guangzhou Inst Energy Convers, CAS, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China.
Other AbstractThe 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 potential 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.
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.
KeywordTwo-site Associating Lennard-jones Fluid Slit Pore Phase Behavior Density Functional Theory Density-functional Theory Fundamental-measure-theory Interfacial Properties Adsorption Prediction Surface-tension Gas-adsorption Active Carbons Solid-surfaces Equilibria Transitions 二缔合lennard-jones流体 纳米缝隙 相行为 密度泛函理论
Subject AreaChemistry
Indexed BySCI ; CSCD
Funding Organization国家自然科学基金(No.20773133); 中科院知识创新工程重要方向项目(No.KGCX2-YW-3X6);中科院重大科研装备项目(No.YZ200717); 广东省科技计划项目(No.2009B050600006)
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Document Type期刊论文
Recommended Citation
GB/T 7714
Wu Huijie(吴慧杰),Li Xiaosen(李小森). 缔合流体在纳米缝隙中的相行为研究[J]. ACTA CHIMICA SINICA,2010,68(17):6,1681-1686.
APA Wu Huijie,&Li Xiaosen.(2010).缔合流体在纳米缝隙中的相行为研究.ACTA CHIMICA SINICA,68(17),6,1681-1686.
MLA Wu Huijie,et al."缔合流体在纳米缝隙中的相行为研究".ACTA CHIMICA SINICA 68.17(2010):6,1681-1686.
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