Evaluation of the pressure-volume-temperature (PVT) data of water from experiments and molecular simulations since 1990

doi:10.1016/j.pepi.2015.06.001

CORC > 地质与地球物理研究所 > 中国科学院地质与地球物理研究所 > 中国科学院地球与行星物理重点实验室

	Evaluation of the pressure-volume-temperature (PVT) data of water from experiments and molecular simulations since 1990
	Guo, Tao 1,2; Hu, Jiawen 2,3; Mao, Shide 4,5; Zhang, Zhigang 6
刊名	PHYSICS OF THE EARTH AND PLANETARY INTERIORS
	2015-08-01
卷号	245 页码:88-102
关键词	Water PVT properties Equation of state Density Molecular dynamics simulation Monte Carlo simulation
DOI	10.1016/j.pepi.2015.06.001
文献子类	Review
英文摘要	Since 1990, many groups of pressure-volume-temperature (PVT) data from experiments and molecular dynamics (MD) or Monte Carlo (MC) simulations have been reported for supercritical and subcritical water. In this work, fifteen groups of PVT data (253.15-4356 K and 0-90.5 GPa) are evaluated in detail with the aid of the highly accurate IAPWS-95 formulation. The evaluation gives the following results: (1) Six datasets are found to be of good accuracy. They include the simulated results based on SPCE potential above 100 MPa and those derived from sound velocity measurements, but the simulated results below 100 MPa have large uncertainties. (2) The data from measurements with a piston cylinder apparatus and simulations with an exp-6 potential contain large uncertainties and systematic deviations. (3) The other seven datasets show obvious systematic deviations. They include those from experiments with synthesized fluid inclusion techniques (three groups), measured velocities of sound (one group), and automated high-pressure dilatometer (one group) and simulations with TIP4P potential (two groups), where the simulated data based on TIP4P potential below 200 MPa have large uncertainties. (4) The simulated data but those below 1 GPa agree with each other within 2-3%, and mostly within 2%. The data from fluid inclusions show similar systematic deviations, which are less than 2-5%. The data obtained with automated high-pressure dilatometer and those derived from sound velocity measurements agree with each other within 0.3-0.6% in most cases, except for those above 10 GPa. In principle, the systematic deviations mentioned above, except for those of the simulated data below 1 GPa, can be largely eliminated or significantly reduced by appropriate corrections, and then the accuracy of the relevant data can be improved significantly. These are very important for the improvement of experiments or simulations and the refinement and correct use of the PVT data in developing thermodynamic models of water or water-bearing fluids. (C) 2015 Elsevier B.V. All rights reserved.
WOS关键词	EQUATION-OF-STATE ; SYNTHETIC FLUID INCLUSIONS ; LOW-DENSITY WATER ; P-T PATH ; THERMODYNAMIC PROPERTIES ; H2O-CO2 MIXTURES ; PETROLOGICAL INTEREST ; DYNAMICS SIMULATIONS ; DIELECTRIC-CONSTANT ; SALINE FORMATIONS
WOS研究方向	Geochemistry & Geophysics
语种	英语
WOS记录号	WOS:000360515600009
资助机构	Open Fund of the State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology(PLC201001) ; Open Fund of the State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology(PLC201001) ; National Natural Science Foundation of China(41172118 ; National Natural Science Foundation of China(41172118 ; Natural Science Foundation of Hebei Province, China(D2012403010) ; Natural Science Foundation of Hebei Province, China(D2012403010) ; project of Education Department of Hebei Province, China(Z2015020) ; project of Education Department of Hebei Province, China(Z2015020) ; Hundred Outstanding Innovative Talents in Universities of Hebei Province, China(BR2-109) ; Hundred Outstanding Innovative Talents in Universities of Hebei Province, China(BR2-109) ; 90914010) ; 90914010) ; Open Fund of the State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology(PLC201001) ; Open Fund of the State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology(PLC201001) ; National Natural Science Foundation of China(41172118 ; National Natural Science Foundation of China(41172118 ; Natural Science Foundation of Hebei Province, China(D2012403010) ; Natural Science Foundation of Hebei Province, China(D2012403010) ; project of Education Department of Hebei Province, China(Z2015020) ; project of Education Department of Hebei Province, China(Z2015020) ; Hundred Outstanding Innovative Talents in Universities of Hebei Province, China(BR2-109) ; Hundred Outstanding Innovative Talents in Universities of Hebei Province, China(BR2-109) ; 90914010) ; 90914010)
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/62265]
专题	地质与地球物理研究所_中国科学院地球与行星物理重点实验室
作者单位	1.Shijiazhuang Univ Econ, Sch Math & Sci, Shijiazhuang 050031, Peoples R China 2.Chengdu Univ Technol, State Key Lab Oil & Gas Reservoir Geol & Exploita, Chengdu 610059, Peoples R China 3.Shijiazhuang Univ Econ, Coll Resources, Shijiazhuang 050031, Peoples R China 4.China Univ Geosci, State Key Lab Geol Proc & Mineral Resources, Beijing 100083, Peoples R China 5.China Univ Geosci, Sch Earth Sci & Resources, Beijing 100083, Peoples R China 6.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
推荐引用方式 GB/T 7714	Guo, Tao,Hu, Jiawen,Mao, Shide,et al. Evaluation of the pressure-volume-temperature (PVT) data of water from experiments and molecular simulations since 1990[J]. PHYSICS OF THE EARTH AND PLANETARY INTERIORS,2015,245:88-102.
APA	Guo, Tao,Hu, Jiawen,Mao, Shide,&Zhang, Zhigang.(2015).Evaluation of the pressure-volume-temperature (PVT) data of water from experiments and molecular simulations since 1990.PHYSICS OF THE EARTH AND PLANETARY INTERIORS,245,88-102.
MLA	Guo, Tao,et al."Evaluation of the pressure-volume-temperature (PVT) data of water from experiments and molecular simulations since 1990".PHYSICS OF THE EARTH AND PLANETARY INTERIORS 245(2015):88-102.