Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory | |
Wu Huijie ; Li Xiaosen
| |
| 2010-10-01 | |
| Source Publication | CHINESE JOURNAL OF CHEMISTRY
 |
| ISSN | 1001-604X |
| Volume | 28Issue:10Pages:2067-2073 |
| Contribution Rank | [Wu Huijie; Li Xiaosen] Chinese Acad Sci, Key Lab Renewable Energy & Gas Hydrate, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China |
| Corresponding Author | lixs@ms.giec.ac.cn |
| Abstract | 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. |
| Subtype | Article |
| Other Abstract | 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. |
| Keyword | Saft Wca Dft Vapor-liquid Equilibria Nucleation Rates |
| Subject Area | Chemistry |
| WOS Headings | Science & Technology ; Physical Sciences |
| WOS Subject Extended | Chemistry |
| URL | 查看原文 |
| WOS Keyword | LENNARD-JONES FLUIDS ; HOMOGENEOUS NUCLEATION ; ASSOCIATING FLUIDS ; SURFACE TENSIONS ; SUPERSATURATED VAPOR ; CRYSTAL NUCLEATION ; NONUNIFORM SYSTEM ; GRADIENT THEORY ; GERM-FORMATION ; FREE ENERGY |
| Indexed By | SCI |
| Language | 英语 |
| Funding Organization | 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 Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000283962500045 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/8481 |
| Collection | 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 |
| Affiliation | Chinese Acad Sci, Key Lab Renewable Energy & Gas Hydrate, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China |
| Recommended Citation 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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