Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory

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	Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory
	Wu Huijie; Li Xiaosen
	2010-10-01
发表期刊	CHINESE JOURNAL OF CHEMISTRY
ISSN	1001-604X
卷号	28 期号:10 页码:2067-2073
产权排序	[Wu Huijie; Li Xiaosen] Chinese Acad Sci, Key Lab Renewable Energy & Gas Hydrate, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China
通讯作者	lixs@ms.giec.ac.cn
摘要	The statistical associating fluid theory (SAFT) in conjunction with the Weeks-Chandler-Anderson (WCA) approximation for intermolecular interaction is employed to construct a non-uniform equation of state (EOS) for n-alcohols. The molecular parameters for methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol are obtained by fitting to the experimental data of vapor-liquid equilibria and then used to predict the nucleation rates under the framework of density functional theory (DFT). The predictions are found to be in quite good agreement with the experimental data. Investigation shows that the combination of DFT and SAFT is a successful approach for vapor-liquid nucleation rates of n-alcohols.
文章类型	Article
其他摘要	The statistical associating fluid theory (SAFT) in conjunction with the Weeks-Chandler-Anderson (WCA) approximation for intermolecular interaction is employed to construct a non-uniform equation of state (EOS) for n-alcohols. The molecular parameters for methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol are obtained by fitting to the experimental data of vapor-liquid equilibria and then used to predict the nucleation rates under the framework of density functional theory (DFT). The predictions are found to be in quite good agreement with the experimental data. Investigation shows that the combination of DFT and SAFT is a successful approach for vapor-liquid nucleation rates of n-alcohols.
关键词	Saft Wca Dft Vapor-liquid Equilibria Nucleation Rates
学科领域	Chemistry
WOS标题词	Science & Technology ; Physical Sciences
研究领域[WOS]	Chemistry
URL	查看原文
关键词[WOS]	LENNARD-JONES FLUIDS ; HOMOGENEOUS NUCLEATION ; ASSOCIATING FLUIDS ; SURFACE TENSIONS ; SUPERSATURATED VAPOR ; CRYSTAL NUCLEATION ; NONUNIFORM SYSTEM ; GRADIENT THEORY ; GERM-FORMATION ; FREE ENERGY
收录类别	SCI
语种	英语
项目资助者	National Natural Science Foundation of China [20773133]; Science & Technology Program of Guangdong Province [2009B050600006]; CAS Knowledge Innovation Program [KGCX2-YW-3X6]; CAS Magnitude Science and Technology Apparatus Development Program [YZ200717]
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000283962500045
引用统计
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/8481
专题	中国科学院广州能源研究所天然气水合物开采技术与综合利用实验室
作者单位	Chinese Acad Sci, Key Lab Renewable Energy & Gas Hydrate, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China
推荐引用方式 GB/T 7714	Wu Huijie,Li Xiaosen. Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory[J]. CHINESE JOURNAL OF CHEMISTRY,2010,28(10):2067-2073.
APA	Wu Huijie,&Li Xiaosen.(2010).Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory.CHINESE JOURNAL OF CHEMISTRY,28(10),2067-2073.
MLA	Wu Huijie,et al."Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory".CHINESE JOURNAL OF CHEMISTRY 28.10(2010):2067-2073.

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