Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding

Reviews in Mineralogy and Geochemistry

Volumn 42, Issue , 2001, Pages 83-129

  Kalinichev, Andrey G ^a,b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b INSTITUTE OF EXPERIMENTAL MINERALOGY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010689781     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2001.42.4     Document Type: Article

References (218)

1. Allen MP, Tildesley DJ (1987) Computer Simulation of Liquids. Oxford University Press, New York
2. Alper HE, Levy RM (1989) Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferable intermolecular potential models. J Chem Phys 91:1242-1251
3. Balbuena PB, Johnson KP, Rossky PJ (1996a) Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 1. Ion solvation. J Phys Chem 100:2706-2715
4. Balbuena PB, Johnson KP, Rossky PJ (1996b) Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 2. Relative acidity of HCI. J Phys Chem 100:2716-2722
5. Balbuena PB, Seminario JM (eds) (1999) Molecular Dynamics: From Classical to Quantum Methods. Elsevier, Amsterdam.
6. Balbuena PB, Wang L, Li T, Derosa PA (1999) Ab initio and molecular dynamics studies of cation-water interactions. In: Balbuena PB, Seminario JM (eds) Molecular Dynamics: From Classical to Quantum Methods. Elsevier, Amsterdam, p 431-469
7. Barker JA, Watts RO (1969) Structure of water; A Monte Carlo calculation. Chem Phys Lett 3:144-145
8. Barnes HL (ed) (1997) Geochemistry of Hydrothermal Ore Deposits John Wiley & Sons, New York, 1997
9. Barrat J-L, McDonald IR (1990) The role of molecular flexibility in simulations of water. Mol Phys 70:535-539
10. Belch AC, Rice SA, Sceats MG (1981) A test of the random network model of water using molecular dynamics simulation data. Chem Phys Lett 77:455-459
11. Bellisent-Funel MC, Tassaing T, Zhao H, Beysens D, Guillot B, Guissani Y (1997) The structure of supercritical heavy water as studied by neutron diffraction. J Chem Phys 107:2942-2949
12. 2O. Geochim Cosmochim Acta 55:381-387
13. Belonoshko A, Saxena SK (1992) Equations of state of fluids at high temperature and pressure (water carbon dioxide, methane, oxygen, and hydrogen). In: Saxena SK (ed) Thermodynamic Data: Systematics and Estimation (Adv Phys Geochem, v.10), Springer-Verlag, New York, p 79-97
14. Bennett GE, Johnston KP (1994) UV-visible absorbance spectroscopy of organic probes in supercritical water. J Phys Chem 98:441-447
15. Berendsen HJC, Grigeira JR, Straatsma TP (1987) The missing term in effective pair potentials. J Phys Chem 91:6269-6271
16. Berendsen HJC, Postma JPM, Van Gunsteren WF, Hermans J (1981) Interaction models for water in relation to protein hydration. In: Pullman B (ed) Intermolecular Forces. Riedel, Dordrecht, p 331-342
17. Beshinske RJ, Lietzke MH (1969) Monte Carlo calculation of some thermodynamic properties of steam using a dipole-quadrupole potential. J Chem Phys 51:2278-2279
18. Blumberg RL, Stanley HE, Geiger A, Mausbach P (1984) Connectivity of hydrogen bonds in liquid water. J Chem Phys 80:5230-5241
19. 3 infrared spectra of HDO at high pressures and temperatures, Doklady Physical Chemistry 210:369-371
20. Bondarenko GB, Gorbaty YE (1991) An IR study of water vapor in the temperature range 573-723K. Dimerization enthalpy and absorption intensities for monomer and dimer. Mol Phys 74:639-647
21. Bondarenko GB, Gorbaty YE (1997) In situ Raman spectroscopic study of sulfur-saturated water at 1000 bar between 200 and 500°C. Geochim Cosmochim Acta 61:1413-1420
22. Bopp P (1986) A study of the vibrational motions of water in an aqueous CaCl2 solution. Chem Phys 106:205-212
23. Bopp P (1987) Molecular dynamics computer simulations of solvation in hydrogen bonded systems. Pure & Appl Chem 59:1071-1082
24. Bopp P, Jancsó G, Heinzinger K (1983) An improved potential for non-rigid water molecules in the liquid phase. Chem Phys Lett 98:129-133
25. Botti A, Bruni F, Ricci MA, Soper AK (1998) Neutron diffraction study of high density supercritical water. J Chem Phys 109:3180-3184
26. Brodholt JP (1998) Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures. Chem Geology 151:11-19
27. Brodholt JP, Wood BJ (1990) Molecular dynamics of water at high temperatures and pressures. Geochim Cosmochim Acta 54:2611-2616
28. Brodholt JP, Wood BJ (1993a) Simulations of the structure and thermodynamic properties of water at high temperatures and pressures. J Geophys Res 98B:519-536
29. 2O mixtures at high pressures and temperatures. Amer Mineralogist 78:558-564
30. Brodsky A (1996) Is there predictive value in water computer simulations? Chem Phys Lett 261:563-568
31. Bruni F, Ricci MA, Soper AK (1996) Unpredicted density dependence of hydrogen bonding in water found by neutron diffraction. Phys Rev B 54:11876-11879
32. 2 molecules: water and ozone. J Mol Spectr 61:371-379
33. Carravetta V, Clementi E (1984) Water-water interaction potential: An approximation of electron correlation contribution by a functional of the SCF density matrix. J Chem Phys 81:2646-2651
34. Chen B, Xing J, Siepman JI (2000) Development of polarizable water force fields for phase equilibrium calculations. J Phys Chem B, 104:2391-2400
35. Chialvo AA, Cummings PT (1994) Hydrogen bonding in supercritical water. J Chem Phys 101:4466-4469
36. Chialvo AA, Cummings PT (1996) Microstructure of ambient and supercritical water. Direct comparison between simulation and neutron scattering experiments. J Phys Chem 100:1309-1316
37. Chialvo AA, Cummings PT (1999) Molecular-based modeling of water and aqueous solutions at supercritical conditions. Adv Chem Phys 109:115-205
38. Chialvo AA, Cummings PT, Simonson JM, Mesmer RE, Cochran HD (1998) Interplay between molecular simulation and neutron scattering in developing new insights into the structure of water. Ind Eng Chem Res 37:3021-3025
39. Chialvo AA, Yezdimer E, Driesner T, Cummings PT, Simonson JM (2000) The structure of water from 25°C to 457°C: Comparison between neutron scattering and molecular simulation. Chem Phys 258:109-120
40. Churakov SV, Kalinichev AG (2000) Size, structure and abundance of molecular clusters in supercritical water over a wide range of densities: Monte Carlo simulations. In: Tremaine PR, Hill PG, Irish DE, Balakrishnan PV (eds) Steam, Water, and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry. NRC Press, Ottawa, p 418-425
41. Clementi E (1985) Ab initio computational chemistry. J Phys Chem 89:4426-4436
42. Corongiu G (1992) Molecular dynamics simulation for liquid water using a polarizable and flexible potential. Int J Quantum Chem 42:1209-1235
43. Cui ST, Harris JG (1994) Ion association and liquid structure in supercritical water solutions of sodium chloride: A microscopic view from molecular dynamics simulations. Chem Eng Sci 49:2749-2763
44. Cui ST, Harris JG (1995) Solubility of sodium chloride in supercritical water: A molecular dynamics study. J Phys Chem 99:2900-2906
45. Cummings PT, Cochran HD, Simonson JM, Mesmer RE, Karaborni S (1991) Simulation of supercritical water and of supercritical aqueous solutions. J Chem Phys 94:5606-5621
46. Dang LX, Pettitt BM (1987) Simple intermolecular model potentials for water. J Phys Chem 91:3349-3354
47. De Jong PHK, Neilson GW (1997) Hydrogen-bond structure in an aqueous solution of sodium chloride at sub-and supercritical conditions. J Chem Phys 107:8577-8585
48. De Pablo JJ, Prausnitz JM (1989) Phase equilibria for fluid mixtures from Monte Carlo simulation. Fluid Phase Equil 53:177-189
49. De Pablo JJ, Prausnitz JM, Strauch HJ, Cummings PT (1990) Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point. J Chem Phys 93:7355-7359
50. 2 mixtures to 1073.15 K and 30 kbar. Chem Geology 133:53-65
51. Driesner T (1997) The effect of pressure on deuterium-hydrogen fractionation in high-temperature water. Science 277:791-794
52. 2 solutions using rigid and flexible water models. J Chem Phys 111:5141-5149
53. Driesner T, Seward TM (2000) Experimental and simulation study of salt effects and pressure/density effects on oxygen and hydrogen stable isotope liquid-vapor fractionation for 4-5 molal aqueous NaCl and KCl solutions to 300°C. Geochim Cosmochim Acta 64:1773-1784
54. Driesner T, Seward TM, Tironi IG (1998) Molecular dynamics simulation study of ionic hydration and ion association in dilute and 1 molal aqueous sodium chloride solutions from ambient to supercritical conditions. Geochim Cosmochim Acta 62:3095-3107
55. Duan Z, Moller N, Weare JH (1992) Molecular dynamics simulation of PVT properties of geological fluids and a general equation of state on nonpolar and weakly polar gases up to 2000 K and 20,000 bar. Geochim Cosmochim Acta 56:3839-3845
56. Duan Z, Moller N, Weare JH (1995) Molecular dynamics simulation of water properties using RWK2 potential - from clusters to bulk water. Geochim Cosmochim Acta 59:3273-3283
57. Eisenberg D, Kauzmann W (1969) The Structure and Properties of Water. Oxford University Press, Oxford
58. Errington JR, Panagiotopoulos AZ (1998) Phase equilibria of the modified Buckingham exp-6 potential from Hamiltonian scaling grand canonical Monte Carlo. J Chem Phys 109:1093-1100
59. Eugster HP, Baumgartner L (1987) Mineral solubilities and speciation in supercritical metamorphic fluids. In: Carmichael ISE, Eugster HP (eds) Thermodynamic Modeling of Geological Materials: Minerals, Fluids and Melts. (Reviews in Mineraloay, v.17), Mineralogical Society of America, Washington, D.C., p 367-403
60. Evans MW (1986) Molecular dynamical simulation of new auto and cross correlations in liquid water. J Mol Liquids 32:173-181
61. Evans MW, Lie GC, Clementi E (1988) Molecular dynamics simulation of water from 10 to 1273 K. J Chem Phys 88:5157-5165
62. Falk M (1990) Frequencies of H-O-H, H-O-D and D-O-D bending fundamentals in liquid water. J Raman Spectrosc., 21:563-567
63. Famulari A, Specchio R, Sironi M, Raimondi M (1998) New basis set superposition error free ab initio MO-VB interaction potential: Molecular dynamics simulation of water at critical and supercritical conditions. J Chem Phys 108:3296-3303
64. Farber DL, Williams Q, Knittle E (1990) Raman spectra of liquid water at high pressures and temperatures. EOS Trans Amer Geophys Union 71:1600
65. Floris FM, Tani A (1999) Interaction potentials for small molecules. In: Balbuena PB, Seminario JM (eds) Molecular Dynamics: From Classical to Quantum Methods. Elsevier, Amsterdam, p 363-429
66. Fois ES, Sprik M, Parrinello M (1994) Properties of supercritical water - an ab initio simulation. Chem Phys Lett 223:411-415
67. Franck EU, Roth K (1967) Infrared absorption of HDO in water at high pressures and temperatures. Disc Farad Soc 43:108-114
68. Frantz JD, Dubessy J, Mysen B (1993) An optical cell for Raman spectroscopic studies of supercritical fluids and its application to the study of water to 500°C and 2000 bar. Chem Geol 106:9-26
69. Fraser DG, Refson K (1992) Estimating thermodynamic properties by molecular dynamics simulations: The properties of fluids at high pressures and temperatures.. In: Saxena SK (ed) Thermodynamic Data: Systematics and Estimation (Adv Phys Geochem, v.10), Springer-Verlag, New York, p 60-78
70. Frenkel D, Smit B (1996) Understanding molecular simulation: From algorithms to applications. Academic Press, San Diego
71. - ion pair in supercritical water. J Phys Chem 98:6049-6053
72. Gellatly BJ, Quinn JE, Bames P, Finney JL (1983) Two, three, and four body interactions in model water interactions. Mol Phys 59:949-970
73. Gil-Adalid L, Ortega-Blake I (1991) Four-body nonadditivity in liquid water. J Chem Phys 94:3748-3752
74. Gorbaty YE (1979) Some new data on the structure and properties of liquid and supercritical water. In: Problems of Physical-Chemical Petrology, v.II, Nauka, Moscow, p 15-24 (in Russian)
75. OD HDO at pressures of up to 1500 bar. Mol Phys, 96:1659-1665
76. Gorbaty YE, Demianets YN (1983) The pair correlation functions of water at a pressure of 1000 bar in the temperature range 25-500°C. Chem Phys Lett 100:450-455
77. Gorbaty YE, Gupta RB (1998) The structural features of liquid and supercritical water. Ind Eng Chem Res 37:3026-3035
78. Gorbaty YE, Kalinichev AG (1995) Hydrogen bonding in supercritical water. 1. Experimental results. J Phys Chem 99:5336-5340
79. Guillot B, Guissani Y (2000) An accurate pair potential for simulated water. In: Tremaine PR, Hill PG, Irish DE, Balakrishnan PV (eds) Steam, Water, and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry. NRC Press, Ottawa, p 562-570
80. Guissani Y, Guillot B (1993) A computer simulation study of the liquid-vapor coexistence curve of water. J Chem Phys 98:8221-8235
81. Guissani Y, Guillot B, Bratos S (1988) The statistical mechanics of the ionic equilibrium in water: A computer simulation study. J Chem Phys 88:5850-5856
82. Gupta RB, Panayiotou CG, Sanchez IC, Johnston KP (1992) Theory of hydrogen bonding in supercritical fluids. AIChE Journal 38:1243-1253
83. Halley JW, Rustad JR, Rahman A (1993) A polarizable, dissociating molecular dynamics model for liquid water. J Chem Phys 98:4110-4119
84. Hansen JP, McDonald IR (1986) Theory of Simple Liquids. (2nd Ed.) Academic Press, London
85. Heinzinger K (1986) MD simulations of the effect of pressure on the structural and dynamical properties of water and aqueous electrolyte solutions. In: Dupuis M (ed) Supercomputer Simulations in Chemistry, (Lecture Notes in Chemistry, v.44), Springer-Verlag, Berlin, p 261-279
86. Heinzinger K (1990) Molecular dynamics simulation of aqueous systems. In: Computer Modelling of Fluids, Polymers and Solids. Edited by C.R.A.Catlow et al., Kluwer Academic Publishers, Dordrecht, p 357-394
87. Heinzinger K, Vogel PC (1976) A molecular dynamics study of aqueous solutions. III. A comparison of selected alkali halides. Z Naturforsch 31a:463-475
88. nd ed. John Wiley & Sons, New York
89. Helgeson HC (1981) Prediction of the thermodynamic properties of electrolytes at high pressures and temperatures. In: Rickard DT, Wickman FE (eds) Chemistry and Geochemistry of Solutions at High Temperatures and Pressures. Pergamon Press, Oxford, p 133-177
90. Hoffmann MM, Conradi MS (1997) Are there hydrogen bonds in supercritical water? J Am Chem Soc 119:3811-3817
91. Horita J, Driesner T, Cole DR (1999) Pressure effect on hydrogen isotope fractionation between brucite and water at elevated temperatures. Science 286:1545-1547
92. Hu SM, Zhang RH, Zhang XT (2000) A study of near- and super-critical fluids using diamond anvil cell and in situ FT-IR spectroscopy Acta Geologica Sinica-English Edition 74:412-417
93. Impey RW, Klein ML, McDonald IR (1981) Molecular dynamics study of the structure of water at high temperatures and density. J Chem Phys 74:647-652
94. Isaacs ED, Shukla A, Platzman PM, Hamann DR, Barbiellini B, Tulk CA (1999) Covalency of the hydrogen bond in ice: A direct X-ray measurement. Phys Rev ett 82:600-603
95. Jancsó G, Bopp P, Heinzinger K (1984) Molecular dynamics study of high-density liquid water using a modified central-force potential. Chem Phys 85:377-387
96. Jedlovszky P, Brodholt JP, Bruni F, Ricci MA, Soper AK, Vallauri R (1998) Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions. J Chem Phys 108:8528-8540
97. Jedlovszky P, Richardi J (1999) Comparison of different water models from ambient ot supercritical conditions: A Monte Carlo simulation and molecular Ornstein_Zernike study. J Chem Phys 110:8019-8031
98. Jedlovszky P, Vallauri R, Richardi J (2000) The change of the structural and thermodynamic properties of water from ambient to supercritical conditions as seen by computer simulations. J Phys Cond Matter 12:A115-A122
99. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926-935
100. Jorgensen WL, Jenson C (1998) Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of Maximum density. J Comput Chem 19:1179-1186
101. Jorgensen WL, Madura JD (1985) Temperature and size dependence for Monte Carlo simulations of TIP4P water. Mol Phys 56:1381-1392
102. Jupp T, Schultz A (2000) A thermodynamic explanation for black smoker temperatures. Nature 403:880-883
103. Kalinichev AG (1985) A Monte Carlo study of dense supercritical water. High Temperature 23:544-548
104. Kalinichev AG (1986) Monte Carlo study of the thermodynamics and structure of dense supercritical water. Intern J Thermophys 7:887-900
105. Kalinichev AG (1991) Monte Carlo simulations of water under supercritical conditions. I. Thermodynamic and structural properties. Z Naturforsch 46a:433-444
106. Kalinichev AG (1992) Monte Carlo simulations of water under supercritical conditions. II. Convergence characteristics and the system size effects. Z Naturforsch 47a:992-998
107. Kalinichev AG (1993) Molecular dynamics and self-diffusion in supercritical water. Ber Bunsenges Phys Chem 97:872-876
108. Kalinichev AG, Bass JD (1994) Hydrogen bonding in supercritical water: a Monte Carlo simulation. Chem Phys Lett 231:301-307
109. Kalinichev AG, Bass JD (1995) Computer simulations of supercritical water over a wide range of densities. In: White HJ Jr, Sengers JV, Neumann DB, Bellows JC (eds) Physical Chemistry of Aqueous Systems: Meeting the Needs of Industry. Begell House, New York, p 245-252
110. Kalinichev AG, Bass JD (1997) Hydrogen bonding in supercritical water. 2. Computer simulations. J Phys Chem A 101:9720-9727
111. Kalinichev AG, Churakov SV (1999) Size and topology of molecular clusters in supercritical water: A molecular dynamics simulation. Chem Phys Lett 302:411-417
112. Kalinichev AG, Gorbaty YE (1998) The role of hydrogen bonding in the structure and properties of hydrothermal fluids. In: Zharikov VA (ed) Experimental and Theoretical Modeling of Mineral Formation Processes. Moscow, Nauka, p 242-264 (in Russian)
113. Kalinichev AG, Gorbaty YE, Okhulkov AV (1999) Structure and hydrogen bonding of liquid water at high hydrostatic pressures: Monte Carlo NPT-ensemble simulation up to 10 kbar. J Mol Liquids 82:57-72
114. Kalinichev AG, Heinzinger K (1992) Computer simulations of aqueous fluids at high temperatures and pressures. In: Saxena SK (ed) Thermodynamic Data: Systematics and Estimation (Adv Phys Geochem, v. 10), Springer-Verlag, New York, p 1-59
115. Kalinichev AG, Heinzinger K (1995) Molecular dynamics of supercritical water: A computer simulation of vibrational spectra with the flexible BJH potential. Geochim Cosmochim Acta 59:641-650
116. Karim OA, Haymet AD (1988) The ice/water interface: A molecular dynamics simulation study. J Chem Phys 89:6889-6896
117. Kataoka Y (1987) Studies of liquid water by computer simulations. V. Equation of state of fluid water with Carravetta-Clementi potential. J Chem Phys 87:589-598
118. Kataoka Y (1989) Studies of liquid water by computer simulations. VI. Transport properties of Carravetta-Clementi water. Bull Chem Soc Jpn 62:1421-1431
119. Kiyohara K, Gubbins KE, Panagiotopoulos AZ (1998) Phase coexistence properties of polarizable water models. Mol Phys 94:803-808
120. 2O to 189 kbar. Mat Res Soc Symp Proc 22, pt III, p 315-318
121. Kohl W, Lindner HA, Franck EU (1991) Raman spectra of water to 400°C and 3000 bar. Ber Bunsenges Phys Chem 95:1586-1593
122. Lamb WJ, Hoffman GA, Jonas J (1981) Self-diffusion in compressed supercritical water. J Chem Phys 74:6875-6880
123. Landau LD, Lifshitz EM (1980) Statistical Physics. Pergamon Press, Oxford.
124. La Placa SJ, Hamilton WC, Kamb B, Prakash A (1973) On a nearly proton-ordered structure for ice IX. J Chem Phys 58:567-580
125. Levelt-Sengers JMH (1990) Thermodynamic properties of aqueous solutions at high temperatures: Needs, methods, and challenges. Int J Thermophys 11:399-415
126. Lie GC, Clementi E (1986) Molecular-dynamics simulation of liquid water with an ab initio flexible water-water interaction potential. Phys Rev A 33:2679-2693
127. Liew CC, Inomata H, Arai K, Saito S (1998) Three-dimensional structure and hydrogen bonding of water in sub- and supercritical regions: a molecular simulation study. J Supercrit Fluids 13:83-91
128. 3 using molecular dynamics simulations. J Phys Chem 100:16339-16409
129. 2O bis 400°C und 5000 bar. PhD Thesis, Karlsruhe.
130. Löffler G, Schreiber H, Steinhauser O (1994) Computer simulation as a tool to analyze neutron scattering experiments: Water at supercritical temperatures. Ber Bunsenges Phys Chem 98:1575-1578
131. Lu T, Tóth G, Heinzinger K (1996) Systematic study of the spectroscopic properties of isotopically substituted water by MD simulations. J Phys Chem 100:1336-1339
132. Luck W (1965) Association of water. III. Temperature dependence of the water IR bands up to the critical point. Ber Bunsenges Phys Chem 69:627-637
133. Lynch GC, Pettitt BM (1997) Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches. J Chem Phys 107:8594-8610
134. Madura JD, Pettitt BM, Calef DF (1988) Water under high pressure. Mol Phys 64:325
135. Mahoney MW, Jorgensen WL (2000) A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J Chem Phys 112:8910-8922
136. Marchi RP, Eyring H (1964) Application of significant structure theory to water. J Phys Chem 68:221-228
137. Martin MG, Chen B, Siepman JI (1998) A novel Monte Carlo algorithm for polarizable force fields. Application to a fluctuating charge model for water. J Chem Phys 108:3383-3385
138. Martin TW, Derewenda ZS (1999) The name is bond - H bond. Nature Struct Biology 6:403-406
139. Matsuoka O, Clementi E, Yoshimine M (1976) CI study of the water dimer potential surface. J Chem Phys 64:1351-1361
140. Matubayasi N, Wakai C, Nakahara M (1997a) NMR study of water structure in super- and subcritical conditions. Phys Rev Lett 78:2573-2576
141. Matubayasi N, Wakai C, Nakahara M (1997b) Structural study of supercritical water. I. NMR spectroscopy. J Chem Phys 107:9133-9140
142. Matubayasi N, Wakai C, Nakahara M (1999) Structural study of supercritical water. II. Computer simulations. J Chem Phys 110:8000-8011
143. McQuarrie DA (1976) Statistical Mechanics, Harper & Row, New York
144. Mezei M, Beveridge DL (1981) Theoretical studies of hydrogen bonds in liquid water and dilute aqueous solutions. J Chem Phys 74:622-630
145. Mills MF, Reimers JR, Watts RO (1986) Monte Carlo simulation of the OH stretching spectrum of solutions of KCI, KF, LiCl and LiF in water. Mol Phys 57:777-791.
146. Mizan TI, Savage PE, Ziff RM (1994) Molecular dynamics of supercritical water using a flexible SPC model. J Phys Chem 98:13067-13076
147. Mizan TI, Savage PE, Ziff RM (1996) Temperature dependence of hydrogen bonding in supercritical water. J Phys Chem 100:403-408
148. Molecular Simulations Inc. (1999) Cerius2-4.0 User Guide. Forcefield-Based Simulations. MSI, San Diego.
149. Morse MD, Rice SA (1982) Tests of effective pair potentials for water: Predicted ice structures. J Chem Phys 76:650-660
150. Motakabbir KA, Berkowitz ML (1991) Liquid-vapor interface of TIP4P water: comparison between a polarizable and a nonpolarizable model. Chem Phys Lett 176:61-66
151. Mountain RD (1989) Molecular dynamics investigation of expanded water at elevated temperatures. J Chem Phys 90:1866-1870
152. Mountain RD (1995) Comparison of a fixed-charge and polarizable water model. J Chem Phys 101:3084-3090
153. Mountain RD (1999) Voids and clusters in expanded water. J Chem Phys 110:2109-2115
154. Neumann M (1986) Dielectric relaxation in water. Computer simulations with the TIP4P potential. J Chem Phys 85:1567-1580
155. Norton DL (1984) Theory of hydrothermal systems. Annu Rev Earth Planet Sci 12:155-177
156. Okhulkov AV, Demianets YN, Gorbaty YE (1994) X-ray scattering in liquid water at pressures up to 7.7 kbar: Test of a fluctuation model. J Chem Phys 100:1578-1587
157. O'Shea SF, Tremaine PR (1980) Thermodynamics of liquid and supercritical water to 900°C by a Monte Carlo method. J Phys Chem 84:3304-3306
158. Pálinkás G, Bopp P, Jancsó G, Heinzinger K (1984) The effect of pressure on the hydrogen bond structure of liquid water. Z Naturforsch 39a:179-185
159. Panagiotopoulos AZ (1987) Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble. Mol Phys 61:813-826.
160. Panagiotopoulos AZ (2000) Force field development for simulations of condensed phases. In: Proceedings of FOMMS-2000. First International Conference on Foundations of Molecular Modeling and Simulations, (in print).
161. Planetary Fluids, Special issue (1990) Science 248:281-345
162. Postorino P, Tromp RH, Ricci MA, Soper AK, Neilson GW (1993) The interatomic structure of water at supercritical temperatures. Nature 366:668-671
163. Rahman A, Stillinger FH (1971) Molecular dynamics study of liquid water. J Chem Phys 55:3336-3359
164. Rapaport DC (1983) Hydrogen bonds in water. Network organization and lifetimes. Mol Phys 50:1151-1162
165. Ratcliffe CI, Irish DE (1982) Vibrational spectral studies of solutions at elevated temperatures and pressures. 5. Raman studies of liquid water up to 300°C. J Phys Chem 86:4897-4905
166. Re M, Laria D (1997) Dynamics of solvation in supercritical water. J Phys Chem B 101:10494-10505
167. 2O solutions from subcritical to supercritical conditions. J Phys Chem B 103:7935-7941
168. Ree FH (1982) Molecular interaction of dense water at high temperature. J Chem Phys 76:6287-6302
169. Reimers JR, Watts RO, Klein ML (1982) Intermolecular potential functions and the properties of water. Chem Phys 64:95-114
170. Robinson GW, Zhu SB, Singh S, Evans MW (1996) Water in Biology, Chemistry and Physics. World Scientific, Singapore.
171. Ruff I, Diestler DJ (1990) Isothermal-isobaric molecular dynamics simulation of liquid water. J Chem Phys 93:2032-2042
172. Saul A, Wagner W (1989) A fundamental equation for water covering the range from the melting line to 1273 K at pressures up to 25000 MPa. J Phys Chem Ref Data 18:1537-1564
173. Seward TM, Barnes HL (1997) Metal transport by hydrothermal ore fluids. In: Barnes HL (ed) Geochemistry of Hydrothermal Ore Deposits. John Wiley & Sons, New York, p 435-486
174. Seward TM, Henderson CMB, Charnock JM, Driesner T (1999) An EXAFS study of solvation and ion pairing in aqueous strontium solutions to 300°C. Geochim Cosmochim Acta 63:2409-2418
175. Shaw RW, Brill TB, Clifford AA, Eckert CA, Franck EU (1991) Supercritical water: A medium for chemistry. Chem & Eng News, 69:26-39
176. Shelley JC, Patey GN (1995) A configuration bias Monte-Carlo method for water. J Chem Phys 102:7656-7663
177. Shroll RM, Smith DE (1999a) Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling. J Chem Phys 110:8295-8302
178. Shroll RM, Smith DE (1999b) Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling. J Chem Phys 111:9025-9033
179. Smith DE, Haymet ADJ (1992) Structure and dynamics of water and aqueous solutions: The role of flexibility. J Chem Phys 96:8450-8459
180. Smits PJ, Economou IG, Peters CJ, de Swan Arons J (1994) Equation of state description of thermodynamic properties of near-critical and supercritical water. J Phys Chem 98:12080-12085
181. Soper AK (1996) Bridge over troubled water: the apparent discrepancy between simulated and experimental non-ambient water structure. J Phys Condens Matter 8:9263-9267
182. Soper AK, Bruni F, Ricci MA (1997) Site-site pair correlation functions of water from 25 to 400°C. Revised analysis of new and old diffraction data. J Chem Phys 106:247-254
183. 2 solution. J Phys Chem 92:6754-6761
184. Stern HA, Kaminski GA, Banks JL, Zhou R, Berne BJ, Friesner RA (1999) Fluctuating charge, polarizable dipole, and combined models: Parameterization from ab initio quantum chemistry. J Phys Chem B 103:4730-4737
185. Stillinger FH (1980) Water revisited. Science 209:451-457
186. Stillinger FH, Rahman A (1972) Molecular dynamics study of temperature effects on water structure and kinetics. J Chem Phys 57:1281-1292
187. Stillinger FH, Rahman A (1974a) Improved simulation of liquid water by molecular dynamics. J Chem Phys 60:1545-1557.
188. Stillinger FH, Rahman A (1974b) Molecular dynamics study of liquid water under high compression. J Chem Phys 61:4973-4980
189. Stillinger FH, Rahman A (1978) Revised central force potentials for water. J Chem Phys 68:666-670
190. Sverjensky DA (1987) Calculation of the thermodynamic properties of aqueous species and the solubilities of minerals in supercritical electrolyte solutions. In: Carmichael ISE, Eugster HP (eds) Thermodynamic Modeling of Geological Materials: Minerals, Fluids and Melts. (Reviews in. Mineralogy, v.17), Mineralogical Society of America, Washington, D.C., p 177-209
191. Szász GI, Heinzinger K (1983a) Hydration shell structures in Lil solution at elevated temperature and pressure: a molecular dynamics study. Earth Planet. Sci. Lett. 64:163-167.
192. Szász GI, Heinzinger K (1983b) A molecular dynamics study of the translational and rotational motions in an aqueousLil solution. J. Chem. Phys. 79:3467-3473.
193. Tanaka H, Ohmine I (1987) Large local energy fluctuations in water. J Chem Phys 87:6128-6139
194. Tassaing T, Bellisent-Funel MC, Guillot B, Guissani Y (1998) The partial pair correlation functions of dense supercritical water. Europhys Lett 42:265-270
195. Tassaing T, Bellissent-Funel MC (2000) The dynamics of supercritical water: A quasielastic incoherent neutron scattering study J Chem Phys 113:3332-3337
196. Teleman O, Jönsson B, Engström S (1987) A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol Phys 60:193-203
197. Tester JW, Holgate HR, Armellini FJ, Webley PA, Killiea WR., Hong GT, Barner HE (1993) Supercritical water oxidation technology. In: Emerging Technologies in Hazardous Waste Management III, ACS Symp. Series, 518, p 35-76
198. Tivey MK, Olson LO, Miller VW Light RD (1990) Temperature measurements during initiation and growth of a black smoker chimney. Nature 346:51-53
199. Toukan K, Rahman A (1985) Molecular-dynamics study of atomic motions in water. Phys Rev B 31:2643-2648
200. Trokhymchuk AD, Holovko MF, Heinzinger K (1993) Static dielectric properties of a flexible water model. J Chem Phys 99:2964-2971
201. - ions in water. J Phys Chem 99:5749-5752
202. Tukerman M, Marx D, Klein M, Parrinello M (1997) On the quantum nature of the shared proton in hydrogen bonds Science 275:817-820
203. Uffindell CH, Kolesnikov AI, Li JC, Mayers J (2000) Inelastic neutron scattering study of water in the subcritical and supercritical region. Phys Rev B 62:5492-5495
204. Ugdale JM, Alkorta I, Elguero J (2000) Water clusters: Towards an understanding based on first principles of their static and dynamic properties. Angew Chem Int Ed 39:717-721
205. Van der Spoel D, Van Maaren PJ, Berendsen HJC (1998) A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field. J Chem Phys 108:10220-10230
206. 2O. J Chem Phys 110:55-61
207. Von Damm KL (1990) Seafloor hydrothermal activity: Black smoker chemistry and chimneys. Annu Rev Earth Planet Sci 18:173-204
208. Wallqvist A, Mountain RD (1999) Molecular models of water: Derivation and description. In: Lipkowitz KB, Boyd DB (eds) Reviews in Computational Chemistry, v.13. John Wiley and Sons, New York, p 183-247.
209. Wallqvist A, Teleman O (1991) Properties of flexible water models. Mol Phys 74:515-533
210. Walrafen GE (1973) Raman spectra from partially deuterated water and ice-VI to 10.1 kbar at 28°C. J Sol Chem 2:159-171
211. Walrafen GE, Hokmabadi MS, Yang WH, Piermarini GJ (1988) High-temperature high-pressure Raman spectra from liquid water. J Phys Chem 92:4540-4542
212. Walrafen GE, Chu YC (1995) Linearity between structural correlation length and correlated-proton Raman intensity from amorphous ice and supercooled water up to dense supercritical steam. J Phys Chem 99:11225-11229
213. Wasserman E, Wood B, Brodholt J (1995) 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 59:1-6
214. 2O in the ideal gas state. In: Straub J, Scheffler K (eds) Water and Steam. Pergamon Press, Oxford, p 166-175
215. Yamanaka K, Yamaguchi T, Wakita H (1994) Structure of water in the liquid and supercritical states by rapid x-ray diffractometry using an imading plate detector. J Chem Phys 101:9830-9836
216. Yao M, Okada K (1998) Dynamics in supercritical fluid water (1998) J Phys Condens Matter 10:1459-11468
217. Yoshii N, Yoshie H, Miura S, Okazaki S (1998) A molecular dynamics study of sub- and supercritical water using a polarizable potential model. J Chem Phys 109:4873-4884
218. Zhu SB, Singh S, Robinson GW (1991) A new flexible/polarizable water model. J Chem Phys 95:2791-2799