Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation
文献类型：期刊论文
| 作者 | Zhang, ZG; Duan, ZH |
| 刊名 | PHYSICS OF THE EARTH AND PLANETARY INTERIORS
 |
| 出版日期 | 2005-04-15 |
| 卷号 | 149期号:3-4页码:335-354 |
| 关键词 | Molecular Dynamics Water High Temperature And Pressure Pvt Equation Of State Geological Fluids |
| ISSN号 | 0031-9201 |
| DOI | 10.1016/j.pepi.2004.11.003 |
| 文献子类 | Article |
| 英文摘要 | In this study, we systematically performed a series of isothermal-isobaric molecular dynamics simulations over a wide range of temperatures and pressures to evaluate the pressure-volume-temperature (PVT) properties of water with four popular molecular potential, SPCE, TIP4P, TIP5P and EP. From the overview of the simulated data and their comparisons with experimental data, we find that SPCE shows overall better predictions than the other three models, slightly better than TIP4P, but far more accurate than EP and TIP5P. Compared with the most recent published high-pressure experimental data up to 5.0 GPa, the simulation results with SPCE show remarkable agreement with errors less than 1.0%. Considering this potential was proposed based on very few experimental data under room temperatures and pressures, the high accuracy of the simulation results indicate a great predictive power of molecular level study and verify our attempt of using molecular dynamics simulations to generate data as an important supplement to the database of experimental properties of geological fluids. |
| WOS关键词 | EQUATION-OF-STATE ; COMPUTER-SIMULATION ; H2O-CO2 MIXTURES ; GENERAL EQUATION ; H2O ; SYSTEMS ; LIQUID ; GPA ; FLUIDS ; MODEL |
| WOS研究方向 | Geochemistry & Geophysics |
| 语种 | 英语 |
| WOS记录号 | WOS:000228142800009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iggcas.ac.cn/handle/132A11/65080]  |
| 专题 | 中国科学院地质与地球物理研究所 |
| 通讯作者 | Duan, ZH |
| 作者单位 | 1.Chinese Acad Sci, Inst Geol & Geophys, Beijing 100029, Peoples R China 2.Univ Calif San Diego, Dept Chem, La Jolla, CA 92129 USA |
| 推荐引用方式 GB/T 7714 | Zhang, ZG,Duan, ZH. Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation[J]. PHYSICS OF THE EARTH AND PLANETARY INTERIORS,2005,149(3-4):335-354. |
| APA | Zhang, ZG,&Duan, ZH.(2005).Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation.PHYSICS OF THE EARTH AND PLANETARY INTERIORS,149(3-4),335-354. |
| MLA | Zhang, ZG,et al."Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation".PHYSICS OF THE EARTH AND PLANETARY INTERIORS 149.3-4(2005):335-354. |
入库方式： OAI收割
来源：地质与地球物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。