Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory
文献类型：期刊论文
| 作者 | Wu Huijie ; Li Xiaosen
|
| 刊名 | chinese journal of chemistry
 |
| 出版日期 | 2010-10-01 |
| 卷号 | 28期号:10页码:2067-2073 |
| 关键词 | SAFT WCA DFT vapor-liquid equilibria nucleation rates |
| ISSN号 | 1001-604x |
| 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 |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | chemistry |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 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 |
| 资助信息 | 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] |
| 原文出处 | https://dx.doi.org/10.1002/cjoc.201090345 |
| 语种 | 英语 |
| WOS记录号 | WOS:000283962500045 |
| 公开日期 | 2014-12-24 |
| 源URL | [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. |
入库方式： OAI收割
来源：广州能源研究所
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