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国家自然科学基金(s20576030)

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Investigation of vapour-liquid nucleation properties for spherical and chain-like fluids by density functional theory
2007年
The excess Helmholtz free energy functional for nonpolar chain-like molecules is formulated in terms of a weighted density approximation (WDA) for short-range interactions and a Weaks Chandler Andersen (WCA) approximation and a Barker Henderson (BH) theory for long-range attraction. Within the framework of density functional theory (DFT), vapour liquid interracial properties including density profile and surface tension, and vapour-liquid nucleation properties including density profile, work of formation and number of particles are investigated for spherical and chain- like molecules. The obtained vapour liquid surface tension and the number of particles in critical nucleus for Lennard- Jones (L J) fluids are consistent with the simulation results. The influences of supersaturation, temperature and chain length on vapour liquid nucleation properties are discussed.
付东廖涛
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