Investigation of vapor-liquid nucleation for water and heavy water by density functional theory

doi:10.1021/jp073971a

GIEC OpenIR > 中国科学院广州能源研究所

	Investigation of vapor-liquid nucleation for water and heavy water by density functional theory
	Fu, Dong ; Li, Xiao-Sen
	2007-09-20
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
卷号	111 期号:37 页码:13938-13944
摘要	The excess Helmholtz free-energy functional for water and heavy water is formulated in terms of a local density approximation for short-ranged interactions and a Weeks-Chandler-Anderson approximation for long-ranged attraction. The molecular parameters are regressed by three methods: (1) fitting to bulk properties, (2) fitting to surface tensions, and (3) fitting to both the bulk properties and the surface tensions. Within the framework of density functional theory (DFT), the nucleation properties, including density profiles, number of particles, critical supersaturations, and nucleation rates, are investigated for both water and heavy water. The critical supersaturations and nucleation rates predicted by DFT with molecular parameters regressed by method (3) are satisfactory compared with the experimental data.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1021/jp073971a
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science
关键词[WOS]	LENNARD-JONES FLUIDS ; HOMOGENEOUS NUCLEATION ; CRYSTAL NUCLEATION ; SEMIEMPIRICAL APPROACH ; ASSOCIATING FLUIDS ; BINARY-MIXTURES ; FREE-ENERGY ; STATE ; EQUATION ; RATES
收录类别	SCI
语种	英语
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000249501800043
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/10279
专题	中国科学院广州能源研究所
作者单位	1.N China Elect Power Univ, Sch Environm Sci & Engn, Baoding 071003, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Conservat, Guangzhou 510640, Peoples R China
推荐引用方式 GB/T 7714	Fu, Dong,Li, Xiao-Sen. Investigation of vapor-liquid nucleation for water and heavy water by density functional theory[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2007,111(37):13938-13944.
APA	Fu, Dong,&Li, Xiao-Sen.(2007).Investigation of vapor-liquid nucleation for water and heavy water by density functional theory.JOURNAL OF PHYSICAL CHEMISTRY C,111(37),13938-13944.
MLA	Fu, Dong,et al."Investigation of vapor-liquid nucleation for water and heavy water by density functional theory".JOURNAL OF PHYSICAL CHEMISTRY C 111.37(2007):13938-13944.