Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation

doi:10.1016/j.pepi.2004.11.003

	Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation
	Zhang, ZG ; Duan, ZH
刊名	PHYSICS OF THE EARTH AND PLANETARY INTERIORS
	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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000228142800009
内容类型	期刊论文
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.