메뉴 건너뛰기




Volumn 71, Issue 23, 2007, Pages 5583-5589

Molecular dynamics simulations of kinetic isotope fractionation during the diffusion of ionic species in liquid water

Author keywords

[No Author keywords available]

Indexed keywords

CHLORIDE; DIFFUSION; IONIC COMPOSITION; ISOTOPIC FRACTIONATION; ISOTOPIC RATIO; LITHIUM; MAGNESIUM; MOLECULAR ANALYSIS; POWER LAW DISTRIBUTION; SIMULATION;

EID: 36049014422     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2007.01.021     Document Type: Article
Times cited : (62)

References (33)
  • 1
    • 0001412447 scopus 로고
    • Studies in molecular dynamics. XIV. Mass and size dependence of the binary diffusion coefficient
    • Alder B.J., Alley W.E., and Dymond J.H. Studies in molecular dynamics. XIV. Mass and size dependence of the binary diffusion coefficient. J. Chem. Phys. 61 (1974) 1415-1420
    • (1974) J. Chem. Phys. , vol.61 , pp. 1415-1420
    • Alder, B.J.1    Alley, W.E.2    Dymond, J.H.3
  • 2
    • 36449008627 scopus 로고
    • Molecular dynamics simulation of the orthobaric densities and surface tension of water
    • Alejandre J., Tildesley D.J., and Chapela G.A. Molecular dynamics simulation of the orthobaric densities and surface tension of water. J. Chem. Phys. 102 (1995) 4574-4583
    • (1995) J. Chem. Phys. , vol.102 , pp. 4574-4583
    • Alejandre, J.1    Tildesley, D.J.2    Chapela, G.A.3
  • 4
    • 0344796204 scopus 로고
    • Ion-water interaction potentials derived from free energy perturbation simulations
    • Åqvist J. Ion-water interaction potentials derived from free energy perturbation simulations. J. Phys. Chem. 94 (1990) 8021-8024
    • (1990) J. Phys. Chem. , vol.94 , pp. 8021-8024
    • Åqvist, J.1
  • 7
    • 0000675773 scopus 로고    scopus 로고
    • Power law mass dependence of diffusion: a mode coupling theory analysis
    • Bhattacharyya S., and Bagchi B. Power law mass dependence of diffusion: a mode coupling theory analysis. Phys. Rev. E 61 (2000) 3850-3856
    • (2000) Phys. Rev. E , vol.61 , pp. 3850-3856
    • Bhattacharyya, S.1    Bagchi, B.2
  • 8
    • 0001786236 scopus 로고
    • Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants
    • De Leeuw S.W., Perram J.W., and Smith E.R. Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants. Proc. Roy. Soc. London A 373 (1980) 27-56
    • (1980) Proc. Roy. Soc. London A , vol.373 , pp. 27-56
    • De Leeuw, S.W.1    Perram, J.W.2    Smith, E.R.3
  • 11
    • 0028043019 scopus 로고
    • Optimization of the Ewald sum for large system
    • Fincham D. Optimization of the Ewald sum for large system. Mol. Simul. 13 (1992) 1-9
    • (1992) Mol. Simul. , vol.13 , pp. 1-9
    • Fincham, D.1
  • 15
    • 0037951763 scopus 로고    scopus 로고
    • Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
    • Hura G., Russo D., Glaeser R.M., Head-Gordon T., Krack M., and Parrinello M. Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics. Phys. Chem. Chem. Phys. 5 (2003) 1981-1991
    • (2003) Phys. Chem. Chem. Phys. , vol.5 , pp. 1981-1991
    • Hura, G.1    Russo, D.2    Glaeser, R.M.3    Head-Gordon, T.4    Krack, M.5    Parrinello, M.6
  • 16
    • 33845551710 scopus 로고
    • Hydration and mobility of ions in solution
    • Impey R.W., Madden P.A., and McDonald I.R. Hydration and mobility of ions in solution. J. Phys. Chem. 87 (1983) 5071-5083
    • (1983) J. Phys. Chem. , vol.87 , pp. 5071-5083
    • Impey, R.W.1    Madden, P.A.2    McDonald, I.R.3
  • 17
    • 0001324374 scopus 로고    scopus 로고
    • Solvent structure, dynamics, and ion mobility in aqueous solutions at 25 °C
    • Koneshan S., Rasaiah J.C., Lynden-Bell R.M., and Lee S.H. Solvent structure, dynamics, and ion mobility in aqueous solutions at 25 °C. J. Phys. Chem. B 102 (1998) 4193-4204
    • (1998) J. Phys. Chem. B , vol.102 , pp. 4193-4204
    • Koneshan, S.1    Rasaiah, J.C.2    Lynden-Bell, R.M.3    Lee, S.H.4
  • 18
    • 37049095962 scopus 로고
    • Pressure and temperature dependence of self-diffusion in water
    • Krynicki K., Green C.D., and Sawyer D.W. Pressure and temperature dependence of self-diffusion in water. Faraday Disc. Chem. Soc. 66 (1978) 199-208
    • (1978) Faraday Disc. Chem. Soc. , vol.66 , pp. 199-208
    • Krynicki, K.1    Green, C.D.2    Sawyer, D.W.3
  • 19
    • 30944440595 scopus 로고
    • Conductance of the alkali halides. III. The isotopic lithium chlorides
    • Kunze R.W., and Fuoss R.M. Conductance of the alkali halides. III. The isotopic lithium chlorides. J. Phys. Chem. 66 (1962) 930-931
    • (1962) J. Phys. Chem. , vol.66 , pp. 930-931
    • Kunze, R.W.1    Fuoss, R.M.2
  • 20
    • 0542436251 scopus 로고    scopus 로고
    • Molecular dynamics simulation of ion mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 25 °C
    • Lee S.H., and Rasaiah J.C. Molecular dynamics simulation of ion mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 25 °C. J. Phys. Chem. 100 (1996) 1420-1425
    • (1996) J. Phys. Chem. , vol.100 , pp. 1420-1425
    • Lee, S.H.1    Rasaiah, J.C.2
  • 21
    • 0042936805 scopus 로고
    • Self-diffusion in normal and heavy water in the range 1-45°
    • Mills R. Self-diffusion in normal and heavy water in the range 1-45°. J. Phys. Chem. 77 (1973) 685-688
    • (1973) J. Phys. Chem. , vol.77 , pp. 685-688
    • Mills, R.1
  • 22
    • 18644370731 scopus 로고    scopus 로고
    • On the coupling between molecular diffusion and solvation shell exchange
    • Møller K.B., Rey R., Masia M., and Hynes J.T. On the coupling between molecular diffusion and solvation shell exchange. J. Chem. Phys. 122 (2005) 114508
    • (2005) J. Chem. Phys. , vol.122 , pp. 114508
    • Møller, K.B.1    Rey, R.2    Masia, M.3    Hynes, J.T.4
  • 24
    • 0001346711 scopus 로고
    • Mass dependence of isotope self-diffusion by molecular dynamics
    • Nuevo M.J., Morales J.J., and Heyes D.M. Mass dependence of isotope self-diffusion by molecular dynamics. Phys. Rev. E 51 (1995) 2026-2032
    • (1995) Phys. Rev. E , vol.51 , pp. 2026-2032
    • Nuevo, M.J.1    Morales, J.J.2    Heyes, D.M.3
  • 25
    • 0142025560 scopus 로고
    • Structure and dynamics of hydrated ions
    • Ohtaki H., and Radnai T. Structure and dynamics of hydrated ions. Chem. Rev. 93 (1993) 1157-1204
    • (1993) Chem. Rev. , vol.93 , pp. 1157-1204
    • Ohtaki, H.1    Radnai, T.2
  • 26
    • 0030235949 scopus 로고    scopus 로고
    • Reconsideration of methane signature as a criterion for the genesis of natural gas: influence of migration on isotopic signature
    • Pernaton E., Prinzhofer A., and Schneider F. Reconsideration of methane signature as a criterion for the genesis of natural gas: influence of migration on isotopic signature. Rev. IFP 51 (1996) 635-651
    • (1996) Rev. IFP , vol.51 , pp. 635-651
    • Pernaton, E.1    Prinzhofer, A.2    Schneider, F.3
  • 27
    • 0034635944 scopus 로고    scopus 로고
    • MOLDY: A portable molecular dynamics simulation program for serial and parallel computers
    • Refson K. MOLDY: A portable molecular dynamics simulation program for serial and parallel computers. Comput. Phys. Commun. 126 (2000) 310-329
    • (2000) Comput. Phys. Commun. , vol.126 , pp. 310-329
    • Refson, K.1
  • 29
    • 11644315729 scopus 로고
    • Boundary conditions in simulations of aqueous ionic solutions: a systematic study
    • Roberts J.E., and Schnitker J. Boundary conditions in simulations of aqueous ionic solutions: a systematic study. J. Phys. Chem. 99 (1995) 1322-1331
    • (1995) J. Phys. Chem. , vol.99 , pp. 1322-1331
    • Roberts, J.E.1    Schnitker, J.2
  • 31
    • 0028838925 scopus 로고
    • The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K: experiment, simulations, and empirical equations
    • Wasserman E., Wood B., and Brodholt J. 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 (1995) 1-6
    • (1995) Geochim. Cosmochim. Acta , vol.59 , pp. 1-6
    • Wasserman, E.1    Wood, B.2    Brodholt, J.3
  • 32
    • 1542317029 scopus 로고    scopus 로고
    • Limits of the validity of the mass ratio independence of the Stokes-Einstein relation: molecular dynamics calculations and comparison with the Enskog theory
    • Willeke M. Limits of the validity of the mass ratio independence of the Stokes-Einstein relation: molecular dynamics calculations and comparison with the Enskog theory. Mol. Phys. 101 (2003) 1123-1130
    • (2003) Mol. Phys. , vol.101 , pp. 1123-1130
    • Willeke, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.