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Volumn , Issue , 2010, Pages 337-357

CO2(aq) parameterization through free energy perturbation/monte carlo simulations for use in CO2 sequestration

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EID: 84890151999     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1007/978-90-481-2687-3_17     Document Type: Chapter
Times cited : (2)

References (37)
  • 4
    • 0000227937 scopus 로고    scopus 로고
    • Ab initio study of energy, structure and dynamics of the water-carbon dioxide complex
    • J. Sadlej et al., Ab initio study of energy, structure and dynamics of the water-carbon dioxide complex. J. Chem. Phys. 109, 3919 (1998)
    • (1998) J. Chem. Phys , vol.109 , pp. 3919
    • Sadlej, J.1
  • 5
    • 0000467295 scopus 로고
    • Ab initio calculations on the water-carbon dioxide system
    • J. Sadlej, P. Mazurek, Ab initio calculations on the water-carbon dioxide system. Theochem 337, 129 (1995)
    • (1995) Theochem , vol.337 , pp. 129
    • Sadlej, J.1    Mazurek, P.2
  • 8
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648 (1993)
    • (1993) J. Chem. Phys , vol.98 , pp. 5648
    • Becke, A.D.1
  • 9
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • C. Lee et al., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B Condens. Matter Mater. Phys. 37, 785 (1988)
    • (1988) Phys. Rev. B Condens. Matter Mater. Phys , vol.37 , pp. 785
    • Lee, C.1
  • 15
    • 33845469767 scopus 로고
    • A molecular dynamics method for calculating the solubility of gases in liquids and the hydrophobic hydration of inert-gas atoms in aqueous solution
    • W. Swope, H. Andersen, A molecular dynamics method for calculating the solubility of gases in liquids and the hydrophobic hydration of inert-gas atoms in aqueous solution. J. Phys. Chem. 88, 6548 (1984)
    • (1984) J. Phys. Chem , vol.88 , pp. 6548
    • Swope, W.1    Andersen, H.2
  • 18
    • 0004504539 scopus 로고
    • Monte Carlo simulation of differences in free energies of hydration
    • W.L. Jorgensen, C. Ravimohan, Monte Carlo simulation of differences in free energies of hydration. J. Chem. Phys. 83, 3050 (1985)
    • (1985) J. Chem. Phys , vol.83 , pp. 3050
    • Jorgensen, W.L.1    Ravimohan, C.2
  • 19
    • 0004016501 scopus 로고
    • Comparison of simple potential functions for simulating liquid water
    • W.L. Jorgensen et al., Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79, 926 (1983)
    • (1983) J. Chem. Phys , vol.79 , pp. 926
    • Jorgensen, W.L.1
  • 20
    • 0035526029 scopus 로고    scopus 로고
    • Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K
    • P. Mark, L. Nilsson, Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J. Phys. Chem. A 105, 9954 (2001)
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9954
    • Mark, P.1    Nilsson, L.2
  • 21
    • 36448999843 scopus 로고
    • Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations
    • D.E. Smith, A.D.J. Haymet, Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations. J. Chem. Phys. 98, 6445 (1993)
    • (1993) J. Chem. Phys , vol.98 , pp. 6445
    • Smith, D.E.1    Haymet, A.D.J.2
  • 22
    • 33751137166 scopus 로고
    • Interaction site models for carbon dioxide
    • C.S. Murthy et al., Interaction site models for carbon dioxide. Mol. Phys. 44, 135 (1981)
    • (1981) Mol. Phys , vol.44 , pp. 135
    • Murthy, C.S.1
  • 23
    • 13444281787 scopus 로고
    • Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model
    • J. Harris, K. Yung, Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 99, 12021 (1995)
    • (1995) J. Phys. Chem , vol.99 , pp. 12021
    • Harris, J.1    Yung, K.2
  • 25
    • 0018292993 scopus 로고
    • Solubility of carbon dioxide in aqueous electrolyte solutions
    • A. Yasunishi, F. Yoshida, Solubility of carbon dioxide in aqueous electrolyte solutions. J. Chem. Eng. Data 24, 11 (1979)
    • (1979) J. Chem. Eng. Data , vol.24 , pp. 11
    • Yasunishi, A.1    Yoshida, F.2
  • 26
    • 0001621707 scopus 로고
    • The solubility of carbon dioxide in water at various temperatures from 12 to 40° and at pressures to 500 atmospheres. Critical phenomena
    • R. Wiebe, V.L. Gaddy, The solubility of carbon dioxide in water at various temperatures from 12 to 40° and at pressures to 500 atmospheres. Critical phenomena. J. Am. Chem. Soc. 62, 815 (1940)
    • (1940) J. Am. Chem. Soc , vol.62 , pp. 815
    • Wiebe, R.1    Gaddy, V.L.2
  • 27
    • 0034724455 scopus 로고    scopus 로고
    • Vapor + liquid equilibrium of water, carbon dioxide, and the binary system, water + carbon dioxide, from molecular simulation
    • J. Vorholz et al., Vapor + liquid equilibrium of water, carbon dioxide, and the binary system, water + carbon dioxide, from molecular simulation. Fluid Phase Equilib. 170, 203 (2000)
    • (2000) Fluid Phase Equilib , vol.170 , pp. 203
    • Vorholz, J.1
  • 28
    • 66449084342 scopus 로고    scopus 로고
    • A review of the TIP4P, TIP4P-EW, TIP5P, and TIP5P-E water models
    • Chapter 5, ed. by D.C. Spellmeyer, Elsevier, Amsterdam
    • T.J. Dick, J.D. Madura, Chapter 5: A Review of the TIP4P, TIP4P-EW, TIP5P, and TIP5P-E Water Models, in Annual Reports in Computational Chemistry, vol 1, ed. by D.C. Spellmeyer (Elsevier, Amsterdam, 2005)
    • (2005) Annual Reports in Computational Chemistry , vol.1
    • Dick, T.J.1    Madura, J.D.2
  • 29
    • 2942622288 scopus 로고    scopus 로고
    • Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
    • H.W. Horn et al., Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J. Chem. Phys. 120, 9665 (2004)
    • (2004) J. Chem. Phys , vol.120 , pp. 9665
    • Horn, H.W.1
  • 30
    • 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. Liquids 101, 219 (2002)
    • (2002) J. Mol. Liquids , vol.101 , pp. 219
    • Guillot, B.1
  • 31
    • 0000035913 scopus 로고    scopus 로고
    • Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density
    • W.L. Jorgensen, C. Jenson, Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density. J. Comput. Chem. 19, 1179 (1998)
    • (1998) J. Comput. Chem , vol.19 , pp. 1179
    • Jorgensen, W.L.1    Jenson, C.2
  • 33
    • 84906391926 scopus 로고
    • Temperature and size dependence for Monte Carlo simulations of TIP4P water
    • W.L. Jorgensen, J.D. Madura, Temperature and size dependence for Monte Carlo simulations of TIP4P water. Mol. Phys. 56, 1381 (1985)
    • (1985) Mol. Phys , vol.56 , pp. 1381
    • Jorgensen, W.L.1    Madura, J.D.2
  • 35
    • 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, 6674 (2004)
    • (2004) J. Chem. Phys , vol.120 , pp. 6674
    • Paschek, D.1
  • 36
    • 0030356081 scopus 로고    scopus 로고
    • 3 at temperatures from 298.15 K to 705 K and pressures to 35 MPa
    • 3 at temperatures from 298.15 K to 705 K and pressures to 35 MPa. J. Chem. Thermodyn. 28, 125 (1996)
    • (1996) J. Chem. Thermodyn , vol.28 , pp. 125
    • Hnedkovsky, L.1
  • 37
    • 0000934086 scopus 로고    scopus 로고
    • 2 in water at temperatures from 278 K to 293 K and pressures from 6.44 MPa to 29.49 MPa and densities of the corresponding aqueous solutions
    • 2 in water at temperatures from 278 K to 293 K and pressures from 6.44 MPa to 29.49 MPa and densities of the corresponding aqueous solutions. J. Chem. Thermodyn. 29, 1301 (1997)
    • (1997) J. Chem. Thermodyn , vol.29 , pp. 1301
    • Teng, H.1


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