메뉴 건너뛰기




Volumn 149, Issue 3-4, 2005, Pages 335-354

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

Author keywords

Equation of state; Geological fluids; High temperature and pressure; Molecular dynamics; PVT; Water

Indexed keywords

COMPUTER SIMULATION; EQUATIONS OF STATE; ERROR ANALYSIS; FLUIDS; FORECASTING; GEOLOGY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PRESSURE EFFECTS; THERMAL EFFECTS; VOLUMETRIC ANALYSIS;

EID: 14944344456     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2004.11.003     Document Type: Article
Times cited : (111)

References (54)
  • 1
    • 1842637590 scopus 로고    scopus 로고
    • Equation of state of water based on speeds of sound measured in the diamond-anvil cell
    • E.H. Abramson J.M. Brown Equation of state of water based on speeds of sound measured in the diamond-anvil cell Geochim. Cosmochim. Acta 68 8 2004 1827-1835
    • (2004) Geochim. Cosmochim. Acta , vol.68 , Issue.8 , pp. 1827-1835
    • Abramson, E.H.1    Brown, J.M.2
  • 3
    • 36749107785 scopus 로고
    • Molecular dynamics simulations at constant pressure and/or temperature
    • H.C. Andersen Molecular dynamics simulations at constant pressure and/or temperature J. Chem. Phys. 72 4 1980 2384-2393
    • (1980) J. Chem. Phys. , vol.72 , Issue.4 , pp. 2384-2393
    • Andersen, H.C.1
  • 4
    • 48749148224 scopus 로고
    • Rattle: A "velocity" version of the Shake algorithm for molecular dynamics calculations
    • H.C. Andersen Rattle: A "velocity" version of the Shake algorithm for molecular dynamics calculations J. Comput. Phys. 52 1983 24-34
    • (1983) J. Comput. Phys. , vol.52 , pp. 24-34
    • Andersen, H.C.1
  • 7
    • 0005149289 scopus 로고
    • Freezing parameters and compressions of twenty-one substances
    • P.W. Bridgman Freezing parameters and compressions of twenty-one substances Proc. Am. Acad. Arts Sci. 74 1942 419
    • (1942) Proc. Am. Acad. Arts Sci. , vol.74 , pp. 419
    • Bridgman, P.W.1
  • 8
    • 0027387933 scopus 로고
    • Simulations of the structure and thermodynamic properties of water at high pressures and temperatures
    • J. Brodholt B. Wood Simulations of the structure and thermodynamic properties of water at high pressures and temperatures J. Geophys. Res. 98 1993 519-536
    • (1993) J. Geophys. Res. , vol.98 , pp. 519-536
    • Brodholt, J.1    Wood, B.2
  • 9
    • 0028193854 scopus 로고
    • Measurements of the PVT properties of water to 25kbars and 1600°C from synthetic fluid inclusions in corundum
    • J.P. Brodholt B.J. Wood Measurements of the PVT properties of water to 25 kbars and 1600°C from synthetic fluid inclusions in corundum Geochim. Cosmochim. Acta 58 9 1994 2143-2148
    • (1994) Geochim. Cosmochim. Acta , vol.58 , Issue.9 , pp. 2143-2148
    • Brodholt, J.P.1    Wood, B.J.2
  • 10
    • 0032900918 scopus 로고    scopus 로고
    • Superionic and metallic states of water and ammonia at giant plant conditions
    • C. Cavazzoni et al. Superionic and metallic states of water and ammonia at giant plant conditions Science 283 1999 44-46
    • (1999) Science , vol.283 , pp. 44-46
    • Cavazzoni, C.1
  • 11
    • 0001672771 scopus 로고
    • Molecular dynamics of rigid systems in Cartesian coordinates: A general formulation
    • G. Ciccotti M. Ferrario J.P. Ryckaert Molecular dynamics of rigid systems in Cartesian coordinates: A general formulation Mol. Phys. 47 6 1982 1253-1264
    • (1982) Mol. Phys. , vol.47 , Issue.6 , pp. 1253-1264
    • Ciccotti, G.1    Ferrario, M.2    Ryckaert, J.P.3
  • 12
    • 0035913520 scopus 로고    scopus 로고
    • Constrained isothermal-isobaric molecular dynamics with full atomic virial
    • G. Ciccotti G.J. Martyna S. Melchionna M.E. Tuckerman Constrained isothermal-isobaric molecular dynamics with full atomic virial J. Phys. Chem. B 105 2001 6710-6715
    • (2001) J. Phys. Chem. B , vol.105 , pp. 6710-6715
    • Ciccotti, G.1    Martyna, G.J.2    Melchionna, S.3    Tuckerman, M.E.4
  • 14
    • 0027075589 scopus 로고
    • Molecular dynamics simulation of PVT properties of geological fluids and a equation of state of non-polar and weakly polar gases up to 2000K and 20,000bar
    • Z. Duan N. Moller J.H. Weare Molecular dynamics simulation of PVT properties of geological fluids and a equation of state of non-polar and weakly polar gases up to 2000 K and 20,000 bar Geochim. Cosmochim. Acta 56 1992 3839-3845
    • (1992) Geochim. Cosmochim. Acta , vol.56 , pp. 3839-3845
    • Duan, Z.1    Moller, N.2    Weare, J.H.3
  • 15
    • 0029774153 scopus 로고    scopus 로고
    • A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties
    • Z. Duan N. Moller J.H. Weare A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties Geochim. Cosmochim. Acta 60 7 1996 1209-1216
    • (1996) Geochim. Cosmochim. Acta , vol.60 , Issue.7 , pp. 1209-1216
    • Duan, Z.1    Moller, N.2    Weare, J.H.3
  • 16
    • 0001212808 scopus 로고    scopus 로고
    • A fixed point charge model for water optimized to the vapor-liquid coexistence properties
    • J.R. Errington A.Z. Panagiotopoulos A fixed point charge model for water optimized to the vapor-liquid coexistence properties J. Phys. Chem. B 102 1998 7470-7475
    • (1998) J. Phys. Chem. B , vol.102 , pp. 7470-7475
    • Errington, J.R.1    Panagiotopoulos, A.Z.2
  • 17
    • 0035245431 scopus 로고    scopus 로고
    • The water molecule and its interactions: The interaction between theory, modelling, and experiment
    • J.L. Finney The water molecule and its interactions: The interaction between theory, modelling, and experiment J. Mol. Liq. 90 2001 303-312
    • (2001) J. Mol. Liq. , vol.90 , pp. 303-312
    • Finney, J.L.1
  • 18
    • 3042600114 scopus 로고    scopus 로고
    • 2O to 80GPa using the melting curve, bulk modulus, and thermal expansivity of ice VII
    • 2O to 80 GPa using the melting curve, bulk modulus, and thermal expansivity of ice VII Geochim. Cosmochim. Acta 68 13 2004 2781-2790
    • (2004) Geochim. Cosmochim. Acta , vol.68 , Issue.13 , pp. 2781-2790
    • Franck, M.R.1    Fei, Y.W.2    Hu, J.Z.3
  • 21
    • 0036836445 scopus 로고    scopus 로고
    • A reappraisal of what we have learnt during three decades of computer simulations on water
    • B. Guillot A reappraisal of what we have learnt during three decades of computer simulations on water J. Mol. Liq. 101 1-3 2002 219-260
    • (2002) J. Mol. Liq. , vol.101 , Issue.1-3 , pp. 219-260
    • Guillot, B.1
  • 22
    • 0035870579 scopus 로고    scopus 로고
    • How to build a better pair potential for water
    • B. Guillot Y. Guissani How to build a better pair potential for water J. Chem. Phys. 114 15 2001 6720-6733
    • (2001) J. Chem. Phys. , vol.114 , Issue.15 , pp. 6720-6733
    • Guillot, B.1    Guissani, Y.2
  • 23
    • 36449003662 scopus 로고
    • A computer simulation study of the liquid-vapor coexistence curve of water
    • Y. Guissani B. Guillot A computer simulation study of the liquid-vapor coexistence curve of water J. Chem. Phys. 98 10 1993 8221-8235
    • (1993) J. Chem. Phys. , vol.98 , Issue.10 , pp. 8221-8235
    • Guissani, Y.1    Guillot, B.2
  • 24
    • 0001973583 scopus 로고
    • Properties of electrolyte solutions at high pressures and temperatures
    • D.T. Rickard F.E. Wickman (Eds.) Oxford
    • S.D. Hamann Properties of electrolyte solutions at high pressures and temperatures In: D.T. Rickard F.E. Wickman (Eds.) Physics and Chemistry of the Earth 1981 Oxford 89-112
    • (1981) Physics and Chemistry of the Earth , pp. 89-112
    • Hamann, S.D.1
  • 25
    • 0036703676 scopus 로고    scopus 로고
    • Water structure from scattering experiments and simulation
    • T. Head-Gordon G. Hura Water structure from scattering experiments and simulation Chem. Rev. 102 2002 2651-2670
    • (2002) Chem. Rev. , vol.102 , pp. 2651-2670
    • Head-Gordon, T.1    Hura, G.2
  • 26
    • 33646645973 scopus 로고
    • Constant-pressure equations of motion
    • W.G. Hoover Constant-pressure equations of motion Phys. Rev. A 34 3 1986 2499-2500
    • (1986) Phys. Rev. A , vol.34 , Issue.3 , pp. 2499-2500
    • Hoover, W.G.1
  • 28
    • 0010689781 scopus 로고    scopus 로고
    • Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding
    • A.G. Kalinichev Molecular simulations of liquid and supercritical water: thermodynamics, structure, and hydrogen bonding Rev. Miner. Geochem. 42 2001 83-130
    • (2001) Rev. Miner. Geochem. , vol.42 , pp. 83-130
    • Kalinichev, A.G.1
  • 29
    • 0019681437 scopus 로고
    • 2 mixtures at elevated pressures and temperatures
    • 2 mixtures at elevated pressures and temperatures Am. J. Sci. 281 1981 735-767
    • (1981) Am. J. Sci. , vol.281 , pp. 735-767
    • Kerrick, D.M.1    Jacobs, G.K.2
  • 30
    • 0001102429 scopus 로고
    • Optical study of the characteristics of shock-compressed dielectrics
    • S.B. Kormer Optical study of the characteristics of shock-compressed dielectrics Sov. Phys. Usp. Eng. Trans. 11 1968 229-254
    • (1968) Sov. Phys. Usp. Eng. Trans. , vol.11 , pp. 229-254
    • Kormer, S.B.1
  • 32
    • 0038062301 scopus 로고    scopus 로고
    • An examination of the five-site potential (TIP5P) for water
    • M. Lisal J. Kolafa I. Nezbeda An examination of the five-site potential (TIP5P) for water J. Chem. Phys. 117 19 2002 8892-8897
    • (2002) J. Chem. Phys. , vol.117 , Issue.19 , pp. 8892-8897
    • Lisal, M.1    Kolafa, J.2    Nezbeda, I.3
  • 34
    • 0000020246 scopus 로고    scopus 로고
    • A five-site model for liquid water and the reproduction of the density anomaly by rigid, non-polarizable potential functions
    • M.W. Mahoney W.L. Jorgensen A five-site model for liquid water and the reproduction of the density anomaly by rigid, non-polarizable potential functions J. Chem. Phys. 112 20 2000 8910-8922
    • (2000) J. Chem. Phys. , vol.112 , Issue.20 , pp. 8910-8922
    • Mahoney, M.W.1    Jorgensen, W.L.2
  • 35
    • 36449003554 scopus 로고
    • Constant pressure molecular dynamics algorithms
    • G.J. Martyna D.J. Tobias M.L. Klein Constant pressure molecular dynamics algorithms J. Chem. Phys. 101 5 1994 4177-4189
    • (1994) J. Chem. Phys. , vol.101 , Issue.5 , pp. 4177-4189
    • Martyna, G.J.1    Tobias, D.J.2    Klein, M.L.3
  • 37
    • 84925711387 scopus 로고
    • Hoover NPT dynamics for systems varying in shape and size
    • S. Melchionna G. Ciccotti Hoover NPT dynamics for systems varying in shape and size Mol. Phys. 78 3 1993 533-544
    • (1993) Mol. Phys. , vol.78 , Issue.3 , pp. 533-544
    • Melchionna, S.1    Ciccotti, G.2
  • 38
    • 36749107493 scopus 로고
    • Equation of state and electrical conductivity of water and ammonia shocked to the 100GPa (1Mbar) pressure range
    • A.C. Mitchell W.J. Nellis Equation of state and electrical conductivity of water and ammonia shocked to the 100 GPa (1 Mbar) pressure range J. Chem. Phys. 76 12 1982 6273-6281
    • (1982) J. Chem. Phys. , vol.76 , Issue.12 , pp. 6273-6281
    • Mitchell, A.C.1    Nellis, W.J.2
  • 39
    • 84943502952 scopus 로고
    • A molecular dynamics method for simulations in the canonical ensemble
    • S. Nose A molecular dynamics method for simulations in the canonical ensemble Mol. Phys. 52 1984 255
    • (1984) Mol. Phys. , vol.52 , pp. 255
    • Nose, S.1
  • 40
    • 2342655841 scopus 로고    scopus 로고
    • Temperature dependence of the hydrophobic hydration and interaction of simple solutes: An examination of five popular water models
    • D. Paschek Temperature dependence of the hydrophobic hydration and interaction of simple solutes: An examination of five popular water models J. Chem. Phys. 120 2004 6674-6690
    • (2004) J. Chem. Phys. , vol.120 , pp. 6674-6690
    • Paschek, D.1
  • 41
    • 36749113397 scopus 로고
    • Molecular interaction of dense water at high temperature
    • F.H. Ree Molecular interaction of dense water at high temperature J. Chem. Phys. 76 12 1982 6287-6302
    • (1982) J. Chem. Phys. , vol.76 , Issue.12 , pp. 6287-6302
    • Ree, F.H.1
  • 42
    • 0000433327 scopus 로고
    • Equation of state of water to 25 kbars
    • M.H. Rice J.M. Walsh Equation of state of water to 25 kbars J. Chem. Phys. 26 1957 824-830
    • (1957) J. Chem. Phys. , vol.26 , pp. 824-830
    • Rice, M.H.1    Walsh, J.M.2
  • 44
    • 0001141210 scopus 로고
    • Sixteen thousand evaluated experimental thermodynamic property data for water and steam
    • H. Sato et al. Sixteen thousand evaluated experimental thermodynamic property data for water and steam J. Phys. Chem. Ref. Data 20 5 1991 1023-1044
    • (1991) J. Phys. Chem. Ref. Data , vol.20 , Issue.5 , pp. 1023-1044
    • Sato, H.1
  • 46
    • 36749110571 scopus 로고
    • A computer simulation method for the calculation of equilibrium constants for the formulation of physical clusters of molecules: Application to small water clusters
    • W.C. Swope H.C. Andersen P.H. Berens K.R. Wilson A computer simulation method for the calculation of equilibrium constants for the formulation of physical clusters of molecules: Application to small water clusters J. Chem. Phys. 76 1982 637-649
    • (1982) J. Chem. Phys. , vol.76 , pp. 637-649
    • Swope, W.C.1    Andersen, H.C.2    Berens, P.H.3    Wilson, K.R.4
  • 47
    • 0035933983 scopus 로고    scopus 로고
    • Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems
    • M.E. Tuckerman Y. Liu G. Ciccotti G.J. Martyna Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems J. Chem. Phys. 115 4 2001 1678-1702
    • (2001) J. Chem. Phys. , vol.115 , Issue.4 , pp. 1678-1702
    • Tuckerman, M.E.1    Liu, Y.2    Ciccotti, G.3    Martyna, G.J.4
  • 48
    • 0036592296 scopus 로고    scopus 로고
    • The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use
    • W. Wagner A. Prub The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use J. Phys. Chem. Ref. Data 31 2 2002 387-535
    • (2002) J. Phys. Chem. Ref. Data , vol.31 , Issue.2 , pp. 387-535
    • Wagner, W.1    Prub, A.2
  • 49
    • 0033424652 scopus 로고    scopus 로고
    • Molecular models of water: Derivation and description
    • A. Wallqvist R.D. Mountain Molecular models of water: Derivation and description Rev. Comput. Chem. 13 1999 183-247
    • (1999) Rev. Comput. Chem. , vol.13 , pp. 183-247
    • Wallqvist, A.1    Mountain, R.D.2
  • 50
    • 0000701306 scopus 로고
    • Dynamic compression of liquids from measurements of strong shock waves
    • J.M. Walsh M.H. Rice Dynamic compression of liquids from measurements of strong shock waves J. Chem. Phys. 26 1957 815-823
    • (1957) J. Chem. Phys. , vol.26 , pp. 815-823
    • Walsh, J.M.1    Rice, M.H.2
  • 51
    • 0028838925 scopus 로고
    • The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273K: Experiment, simulations, and empirical equations
    • E. Wasserman B. Wood J. Brodholt The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K: Experiment, simulations, and empirical equations Geochim. Cosmochim. Acta 59 1994 1-6
    • (1994) Geochim. Cosmochim. Acta , vol.59 , pp. 1-6
    • Wasserman, E.1    Wood, B.2    Brodholt, J.3
  • 52
    • 0032465028 scopus 로고    scopus 로고
    • The equation of state of water to 200°C and 3.5GPa: Model potentials and the experimental pressure scale
    • S. Wiryana L.J. Slutsky J.M. Brown The equation of state of water to 200°C and 3.5 GPa: Model potentials and the experimental pressure scale Earth Planet Sci. Lett. 163 1998 123-130
    • (1998) Earth Planet Sci. Lett. , vol.163 , pp. 123-130
    • Wiryana, S.1    Slutsky, L.J.2    Brown, J.M.3
  • 54
    • 0036801660 scopus 로고    scopus 로고
    • Phase equilibria of the system methane-ethane from temperature scaling Gibbs ensemble Monte Carlo simulation
    • Z. Zhang Z. Duan Phase equilibria of the system methane-ethane from temperature scaling Gibbs ensemble Monte Carlo simulation Geochim. Cosmochim. Acta 66 19 2002 3431-3439
    • (2002) Geochim. Cosmochim. Acta , vol.66 , Issue.19 , pp. 3431-3439
    • Zhang, Z.1    Duan, Z.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.