Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Investigation of vapor-liquid nucleation for water and heavy water by density functional theory | |
| Fu, Dong; Li, Xiao-Sen | |
| 2007-09-20 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| Volume | 111Issue:37Pages:13938-13944 |
| Abstract | 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. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences ; Technology |
| DOI | 10.1021/jp073971a |
| WOS Subject Extended | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Keyword | LENNARD-JONES FLUIDS ; HOMOGENEOUS NUCLEATION ; CRYSTAL NUCLEATION ; SEMIEMPIRICAL APPROACH ; ASSOCIATING FLUIDS ; BINARY-MIXTURES ; FREE-ENERGY ; STATE ; EQUATION ; RATES |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000249501800043 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10279 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 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 |
| Recommended Citation 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. |
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