Zhenhao Duan
China USA
Institute of Geology and Geophysics
Chinese Academy of Sciences
Beijing, China, 100029
Tel: 86-10-8299 8377
E-mail: duanzhenhao@gmail.com		 Department of Chemistry, 0340
University of California, San Diego
La Jolla, CA 92129, USA
Tel: 858-822-0281

My Researches

My researches have been focused on the physicochemical properties and geochemical behaviors of geological fluids through molecular level simulations and thermodynamical methods. First, molecular dynamics simulations have been carried out to investigate the physicochemical properties of geological fluids under extreme conditions, which are difficult or even impossible via traditional experimental approaches. The predictability of molecular dynamics simulations shows the power of “computer experiment” and open a routine to study the geochemical behaviors deep in Earth interiors. Second, thermodynamic models have been established to integrate the available experimental data and complemental simulation results. These models implicitly embrace a great number of accuate experimental data measured by world-famous laboratories over the last several decades and greatly facilitate various geochemical applications.

Curriculum Vitae

  • 1982, B.S. in Geochemistry, China University of Geosciences (Wuhan)
  • 1985, Master in Geochemistry, Chinese Academy of Geological Sciences
  • 1988, Ph.D. in Geochemistry, China University of Geosciences (Beijing)
  • 1988-1991, Post-Doctoral Research Fellow, University of California, San Diego
  • From 1992 to now, Research Scientist, Department of Chemistry, University of California, San Diego
  • From 2002 to now, Research Scientist, Institute of Geology and Geophysics, Chinese Academy of Science

Appointments and affiliations

  • Director of the Key Lab of the Study of the Earth’s Deep Interior
  • Associate editor of Geochimica et Cosmochimica Acta
  • Member of the International Committee of Gas geochemistry
  • Honorary president of Chinese Association for Science and Technology, San Diego, USA
  • Vice president of Overseas Chinese Earth Science and Technology Association

Publications

  1. Shide Mao , Zhenhao Duan (2009) The Viscosity of Aqueous Alkali-Chloride Solutions up to 623 K, 1,000 bar, and High Ionic Strength. Int. J. Thermophys., 30:1510-1523 pdf
  2. Shide Mao, Zhenhao Duan and Wenxuan Hu (2009) A vapor–liquid phase equilibrium model for binary CO2–H2O and CH4–H2O systems above 523K for application to fluid inclusions. The Journal of Supercritical Fluids, 50:13-21 pdf program model
  3. Chi Zhang and Zhenhao Duan (2009) A model for C-O-H fluid in the Earth’s mantle. Geochimica et Cosmochimica Acta, 73 (7): 2089-2102. pdf program
  4. Mingyan Li, Zhenhao Duan, Zhigang Zhang, Chi Zhang and John Weare (2008) The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions. Molecular Physics, 106 (24): 2685-2697. pdf
  5. Zhenhao Duan , Dedong Li (2008) Coupled phase and aqueous species equilibrium of the H2O–CO2–NaCl–CaCO3 system from 0 to 250 C, 1 to 1000 bar with NaCl concentrations up to saturation of halite. Geochimica et Cosmochimica Acta, 72 (20): 5128-5145. pdf
  6. Junfeng Qin, RJ Rosenbauer and Zhenhao Duan (2008) Experimental Measurements of Vapor-Liquid Equilibria of the H2O+CO2+CH4 Ternary System. Journal of Chemical & Engineering Data, 53 (6): 1246-1249. pdf
  7. Shide Mao and Zhenhao Duan (2008) The P, V, T,x properties of binary aqueous chloride solutions up to T = 573 K and 100 MPa. Journal of Chemical Thermodynamics, 40 (7): 1046-1063. pdf
  8. Zhenhao Duan, Jiawen Hu, Dedong Li and Shide Mao (2008) Densities of the CO2-H2O and CO2-H2O-NaCl Systems Up to 647 K and 100 MPa. Energy & Fuels, 22 (3): 1666-1674. pdf
  9. Dedong Li and Zhenhao Duan (2007) The speciation equilibrium coupling with phase equilibrium in the H2O-CO2-NaCl system from 0 to 250 °C, from 0 to 1000 bar and from 0 to 5 molality of NaCl. Chemical Geology, 244 (3-4): 730-751 pdf
  10. Rui Sun and Zhenhao Duan (2007) An Accurate Model to predict the Thermodynamic Stability of Methane Hydrate and Methane Solubility in Marine Environments. Chemical Geology, 244 (1-2): 248-262. pdf
  11. Jiawen Hu, Zhenhao Duan, XL Shi and J Zhu (2007) A general local composition and coordination number model for square-well fluids with variable well width and diameter ratio. Molecular Physics, 105 (8): 1019-1037. pdf
  12. Zhenhao Duan, Rui Sun, Rong Liu and C Zhu (2007) An accurate thermodynamic model for the calculation of H2S solubility in pure water and brines. Energy & Fuels, 21 (4): 2056-2065. pdf
  13. Shide Mao and Zhenhao Duan (2007) Comment on “Densities and apparent molar volumes of concentrated aqueous LiCl solutions at high temperatures and high pressures” by Ilmutdin M. Abdulagatov and Nazim D. Azizov. Chemical Geology, 238 (1-2): 134-136. pdf
  14. Jiawen Hu, Zhenhao Duan, C. Zhu and IM Chou (2007) PVTx properties of the CO2-H2O and CO2-H2O-NaCl systems below 647 K: Assessment of experimental data and thermodynamic models. Chemical Geology, 238 (3-4): 249-267. pdf
  15. Chi Zhang, Zhenhao Duan and Zhigang Zhang (2007) Molecular dynamics simulation of the CH4 and CH4-H2O systems up to 10 GPa and 2573 K. Geochimica et Cosmochimica Acta, 71 (8): 2036-2055. pdf program
  16. Shide Mao and Zhenhao Duan (2006) A thermodynamic model for calculating nitrogen solubility, gas phase composition and density of the H2O-N2-NaCl system. Fluid Phase Equilibria, 248 (2): 103-114. pdf
  17. Zhenhao Duan, J. Weare and N. Moller (2006) A high temperature equation of state for the H2O-CaCl2 and H2O-MgCl2 systems. Geochimica et Cosmochimica Acta, 70 (15): 3765-3777. pdf
  18. Zhenhao Duan and Rui Sun (2006) A model to predict phase equilibrium of CH4 and CO2 clathrate hydrate in aqueous electrolyte solutions. American Mineralogist, 91 (8-9): 1346-1354. pdf
  19. Zhenhao Duan and Shide Mao (2006) A thermodynamic model for calculating methane solubility, density and gas phase composition of methane-bearing aqueous fluids from 273 to 523 K and from 1 to 2000 bar. Geochimica et Cosmochimica Acta, 70 (13): 3369-3386. pdf
  20. Zhenhao Duan and Zhigang Zhang (2006) Equation of state of the H2O-CO2 system up to 10 GPa and 2573K: Molecular dynamics simulations with ab initio potential surface. Geochimica et Cosmochimica Acta, 70 (9): 2311-2324. pdf
  21. Zhenhao Duan, Rui Sun and C. Zhu (2006) An improved model for the calculation of CO2 solubility in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42-. Marine Chemistry, 98 (2-4): 131-139. pdf
  22. Jiawen Hu and Zhenhao Duan (2005) Theoretical prediction of the coordination number, local composition, and pressure-volume-temperature properties of square-well and square-shoulder fluids. Journal of Chemical Physics, 123 (24): 244505. pdf
  23. Shide Mao, Zhigang Zhang, Jiawen Hu, Rui Sun and Zhenhao Duan (2005) An accurate model for calculating C2H6 solubility in pure water and aqueous NaCl solutions. Fluid Phase Equilibia, 238 (1): 77-86. pdf
  24. Rui Sun and Zhenhao Duan (2005) Prediction of CH4 and CO2 hydrate phase equilibrium and cage occupancy from ab initio intermolecular potentials. Geochimica et Cosmochimica Acta, 69 (18): 4411-4424. pdf
  25. Zhigang Zhang and Zhenhao Duan (2005) An optimized molecular potential for carbon dioxide. Journal of Chemical Physics, 122 (21): 214507. pdf
  26. Zhigang Zhang and Zhenhao Duan (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. pdf program
  27. Zhenhao Duan, N. Moller and J. H. Weare (2004) Gibbs ensemble simulation of vapor/liquid equilibrium using the flexible RWK2 water. Journal of Physical Chemistry B, 108: 20303-20309 pdf
  28. Zhigang Zhang and Zhenhao Duan (2004) Lithium chloride ionic association in dilute aqueous solution: a constrained molecular dynamics study. Chemical Physics, 297: 221-233. pdf
  29. Jiawen Hu, Hui'an Yin and Zhenhao Duan (2004) A New Method for the Derivation of the Closed Nets in the Phase Diagram Space of Multisystems.I. The Absent Phase Substitution Method. Journal of Metamorphic Geology, 22:413-425. pdf
  30. Zhenhao Duan and Jiawen Hu (2004) A new cubic equation of state and its applications to the modeling of vapor-liquid equilibria and volumetric properties of natural fluids. Geochimica et Cosmochimica Acta, 68 (14): 2997-3009. pdf
  31. Rui Sun and Zhenhao Duan (2003) A new equation of state and Fortran 77 program to calculate vapor-liquid phase equilibria of CH4-H2O system at low temperatures. Computers & Geosciences, 29: 1291-1299. pdf
  32. Zhenhao Duan and Zhigang Zhang (2003) Solvation properties of Li+ and Cl- in water: molecular dynamics simulation with a non-rigid model. Molecular Physics, 101 (10): 1501-1510. pdf
  33. Zhenhao Duan, N. Moller and John H. Weare (2003) Equations of State for the NaCl-H2O-CH4 System and the NaCl-H2O-CO2-CH4 System: Phase Equilibria and Volumetric Properties above 573 K.. Geochimica et Cosmochimica Acta, 67:671-680. pdf
  34. Zhenhao Duan and Rui Sun (2003) An improved model calculating CO2 solubility in pure water and aqueous NaCl solutions from 273 to 533 K and from 0 to 2000bar. Chemical Geology, 193:253-271. pdf
  35. Zhigang Zhang and Zhenhao Duan (2002) Phase equilibria of the system methane-ethane from temperature scaling Gibbs ensemble Monte Carlo simulation. Geochimica et Cosmochimica Acta, 66 (19): 3431-3439. pdf program
  36. Rui Sun, Wenxuan Hu and Zhenhao Duan (2002) Prediction of nitrogen solubility in pure water and aqueous NaCl solutions up to high temperature, pressure, and ionic strength. Journal of solution chemistry, 30(6):561-573. pdf
  37. Zhenhao Duan and Wenxuan Hu (2001) The accumulation of potash in a continental basin: The example of Qarhan Saline Lake, West China. European Journal of Mineralogy, 13:1223-1233. pdf
  38. Zhenhao Duan (2000) Computer modeling and molecular dynamics simulation of thermodynamic properties of geological fluids. Trends in Geochemistry, pdf
  39. Zhenhao Duan, N. Moller, J. H. Weare (2000) Accurate prediction of thermodynamic properties of fluids in the system H2O-CO2-CH4-N2. Geochimica et Cosmochimica Acta, 64:1069-1075. pdf
  40. J. W. Weare, Zhenhao Duan and N. Moller (1998) Modeling hydrothermal solutions to high temperatures and pressures. (a chapter of a book titled "Geological fluids"),
  41. Zhenhao Duan, N. Moller and J. H. Weare (1996) A general equation of state for supercritical fluids and molecular dynamics simulation of mixture PVTX properties. Geochimica et Cosmochimica Acta, 60:1209-1216. pdf
  42. Zhenhao Duan, N. Moller and J. H. Weare (1996) Equation of state for the NH3-H2O system. Journal of Solution Chemistry, 25:43-50. pdf
  43. Zhenhao Duan, N. Moller and J. H. Weare (1996) Prediction of the solubility of H2S in the NaCl aqueous solutions. Chemical Geology, 130:15-20. pdf
  44. Zhenhao Duan, N. Moller T. DeRocher and J. H. Weare (1996) Prediction of boiling, scaling and formation conditions in geothermal reservoir: application of computer programs TEQUIL and GEOFLUIDS. Geothermics, 25:663-678. pdf
  45. Zhenhao Duan, N. Moller and J. H. Weare (1995) Measurements of the PVT properties of water to 25 kbars and 1600 oC from synthetic fluid inclusions in Corundum. Geochimica et Cosmochimica Acta, 59:2693. pdf
  46. Zhenhao Duan, N. Moller and J. H. Weare (1995) Equation of state for the NaCl-H2O-CO2 system: prediction of phase equilibria and volumetric properties. Geochimica et Cosmochimica Acta, 59:2869-2882. pdf
  47. Zhenhao Duan, N. Moller and J. H. Weare (1995) Molecular dynamics simulation of water Properties using RWK2 potential: From clusters to bulk water. Geochimica et Cosmochimica Acta, 59:3345-3357. pdf
  48. Zhenhao Duan, N. Moller and J. H. Weare (1995) Molecular dynamics equation of state for non-polar geochemical fluids. Geochimica et Cosmochimica Acta, 56:1533-1538. pdf
  49. Zhenhao Duan, N. Moller and J. H. Weare (1992) An equation of state (EOS) for CH4-CO2-H2O : Mixtures from 0 to 100 oC and from 0 to 1000 bar. Geochimica et Cosmochimica Acta, 56:2619-2631. pdf
  50. Zhenhao Duan, N. Moller and J. H. Weare (1992) An equation of state (EOS) for CH4-CO2-H2O I: pure systems from 0 to 1000 oC and from 0 to 8000 bar. Geochimica et Cosmochimica Acta, 56:2605-2617 pdf
  51. Zhenhao Duan, N. Moller, J. Greenberg and J. H. Weare (1992) Prediction of methane solubilities in natural waters to high ionic strength from 0 to 250 C and from 0 to 1600 bar. Geochimica et Cosmochimica Acta, 56:1451-1460. pdf
  52. Zhenhao Duan, N. Moller and J. H. Weare (1992) Molecular dynamics simulation of PVT properties of geological fluids and a equation of state of nonpolar and weakly polar gases up to 2000 K and 20,000 bar. Geochimica et Cosmochimica Acta, 56:3839-3845. pdf
  53. Zhenhao Duan, N. Moller, J. Greenberg and J. H. Weare (1991) Models of geothermal brine chemistry for optimizing resource performance. Proceedings of Geothermal Program review IX,
  54. Zhenhao Duan and Jianqi Yuan (1989) The Mixing of natural waters and the application of Pitzer theory and HW model to the study of mixing. Earth Sciences, 14:553.
  55. Zhenhao Duan (1989) The shift of river channels in Qarhan Area,Qaidam Basin. Bulletin of Chinese Academy of Geological Sciences, 4:
  56. Zhenhao Duan (1988) The hydrocyclic changes of Dabuxun Lake level accumulated K+ in the lake. Chemical Geology, 1:
  57. Zhenhao Duan (1988) The Geochemistry of Brines in Qarhan Saline Lakes. Ph.D. dissertation, China Geoscience University,
  58. Zhenhao Duan and Jianqi Yuan (1988) The parent waters of brines in Qarhan Saline Lake, Western China. Modern Geology, 4:
  59. Zhenhao Duan (1987) The formation, development and vanishing of Dadong Ancient Lake, Qaidam Basin. Economy Geology, 6:91.
  60. Bihao Wu, Zhenhao Duan, Yuhua Guan and Wei Lian (1987) Deposition of Potash-Magnesium Salts in Qarhan Playa, Qaidam Basin. Acta Geologica Sinica, 60:79.
  61. Zhenhao Duan (1985) The formation of the sediments in Qaidam Basin. M.S. Thesis, Chinese Academy of Geological Sciences,