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Volumn 82, Issue 1, 2010, Pages 61-68

Bridging molecular and continuous descriptions: The case of dynamics in clays

Author keywords

Brownian model; Clays; Hydrodynamics; Molecular dynamics; Multi scale modelling

Indexed keywords


EID: 77749293169     PISSN: 00013765     EISSN: 16782690     Source Type: Journal    
DOI: 10.1590/S0001-37652010000100006     Document Type: Article
Times cited : (9)

References (36)
  • 1
    • 0001719182 scopus 로고
    • Generalized hydrodynamics and analysis of current correlation functions
    • Ailawadi NK, Rahman A and Zwanzig R. 1971. Generalized hydrodynamics and analysis of current correlation functions. Phys Rev A 4: 1616-1625.
    • (1971) Phys Rev A , vol.4 , pp. 1616-1625
    • Ailawadi, N.K.1    Rahman, A.2    Zwanzig, R.3
  • 2
    • 0008311405 scopus 로고
    • Theory of conductance and related isothermal transport coefficients in electrolytes
    • Altenberger AR and Friedman HL. 1983. Theory of conductance and related isothermal transport coefficients in electrolytes. J Chem Phys 78: 4162-4173.
    • (1983) J Chem Phys , vol.78 , pp. 4162-4173
    • Altenberger, A.R.1    Friedman, H.L.2
  • 3
    • 3843062242 scopus 로고    scopus 로고
    • Structure and dynamics of interlayer species in a hydrated Zn-vermiculite. A molecular dynamics study
    • Arab M, Bougeard D and Smirnov KS. 2004. Structure and dynamics of interlayer species in a hydrated Zn-vermiculite. A molecular dynamics study. Phys Chem Chem Phys 6: 2446.
    • (2004) Phys Chem Chem Phys , vol.6 , pp. 2446
    • Arab, M.1    Bougeard, D.2    Smirnov, K.S.3
  • 4
    • 0006453241 scopus 로고    scopus 로고
    • Microscopic derivation of the Hubbard-Onsager-Zwanzig expression of imiting ionic conductivity
    • Bagchi B. 1998. Microscopic derivation of the Hubbard-Onsager-Zwanzig expression of imiting ionic conductivity. J Chem Phys 109: 3989-3993.
    • (1998) J Chem Phys , vol.109 , pp. 3989-3993
    • Bagchi, B.1
  • 5
    • 0001547478 scopus 로고    scopus 로고
    • Ab initio density functional theory applied to the structure and proton dynamics of clays
    • Benco L et al. 2001. Ab initio density functional theory applied to the structure and proton dynamics of clays. Chem Phys Lett 333: 479.
    • (2001) Chem Phys Lett , vol.333 , pp. 479
    • Benco, L.1
  • 6
    • 0037431355 scopus 로고    scopus 로고
    • Ab initio molecular dynamics study of the hydration of a sodium smectite clay
    • Boek ES and Sprik M. 2003. Ab initio molecular dynamics study of the hydration of a sodium smectite clay. J Phys Chem B 107: 3251.
    • (2003) J Phys Chem B , vol.107 , pp. 3251
    • Boek, E.S.1    Sprik, M.2
  • 8
    • 20444401510 scopus 로고    scopus 로고
    • Analytical theories of transport in con-centrated electrolyte solutions from the MSA
    • Dufrêche J-F, Bernard O, Durand-Vidal S and Turq P. 2005a. Analytical theories of transport in con-centrated electrolyte solutions from the MSA. J Phys Chem B 109: 9873.
    • (2005) J Phys Chem B , vol.109 , pp. 9873
    • Dufrêche, J.-F.1    Bernard, O.2    Durand-Vidal, S.3    Turq, P.4
  • 9
    • 13844266862 scopus 로고    scopus 로고
    • Molecular hydrodynamics for electro-osmosis in clays: From Kubo to Smoluchowski
    • Dufrêche J-F, Marry V, Malikova N and Turq P. 2005b. Molecular hydrodynamics for electro-osmosis in clays: from Kubo to Smoluchowski. J Mol Liq 118: 145.
    • (2005) J Mol Liq , vol.118 , pp. 145
    • Dufrêche, J.-F.1    Marry, V.2    Malikova, N.3    Turq, P.4
  • 10
    • 0034703749 scopus 로고    scopus 로고
    • Molecular dynamics simulation of water mobility in magnesium-smectite hydrates
    • Greathouse JA, Refson K and Sposito GM. 2000. Molecular dynamics simulation of water mobility in magnesium-smectite hydrates. J Am Chem Soc 122: 11459.
    • (2000) J Am Chem Soc , vol.122 , pp. 11459
    • Greathouse, J.A.1    Refson, K.2    Sposito, G.M.3
  • 12
    • 4243207639 scopus 로고    scopus 로고
    • Dielectric dispersion and dielectric friction in electrolyte solutions
    • Hubbard J and Onsager L. 1997. Dielectric dispersion and dielectric friction in electrolyte solutions. I. J Chem Phys 67: 4850.
    • (1997) I. J Chem Phys , vol.67 , pp. 4850
    • Hubbard, J.1    Onsager, L.2
  • 13
    • 33751579758 scopus 로고    scopus 로고
    • Liquid friction on charged surfaces: From hydrodynamic slippage to electrokinetics
    • Joly L, Ybert C, Trizac E and Bocquet L. 2006. Liquid friction on charged surfaces: From hydrodynamic slippage to electrokinetics. J Chem Phys 125: 204716.
    • (2006) J Chem Phys , vol.125 , pp. 204716
    • Joly, L.1    Ybert, C.2    Trizac, E.3    Bocquet, L.4
  • 14
    • 0029730077 scopus 로고    scopus 로고
    • The swelling of clays: Molecular simu-lations of the hydration of montmorillonite
    • Karaborni S, Smit B, Heidung W, Urai J and van Oort E. 1996. The swelling of clays: molecular simu-lations of the hydration of montmorillonite. Science 271: 1102.
    • (1996) Science , vol.271 , pp. 1102
    • Karaborni, S.1    Smit, B.2    Heidung, W.3    Urai, J.4    van Oort, E.5
  • 15
    • 0347755032 scopus 로고    scopus 로고
    • A triple layer model of the surface electrochemical properties of clay minerals
    • Leroy P and Revil A. 2004. A triple layer model of the surface electrochemical properties of clay minerals. J Coll Int Science 270: 371.
    • (2004) J Coll Int Science , vol.270 , pp. 371
    • Leroy, P.1    Revil, A.2
  • 16
    • 9244229518 scopus 로고    scopus 로고
    • Temperature effect in a montmorillonite clay at low hydration-microscopic simulation
    • Malikova N, Marry V, Dufrêche J-F and Turq P. 2004. Temperature effect in a montmorillonite clay at low hydration-microscopic simulation. Mol Phys 102: 1965.
    • (2004) Mol Phys , vol.102 , pp. 1965
    • Malikova, N.1    Marry, V.2    Dufrêche, J.-F.3    Turq, P.4
  • 17
    • 0037468541 scopus 로고    scopus 로고
    • Microscopic simulations of interlayer structure and dynamics in bihydrated heteroionic montmorillonites
    • Marry V and Turq P. 2003. Microscopic simulations of interlayer structure and dynamics in bihydrated heteroionic montmorillonites. J Phys Chem B 107: 1832.
    • (2003) J Phys Chem B , vol.107 , pp. 1832
    • Marry, V.1    Turq, P.2
  • 18
    • 0344272305 scopus 로고    scopus 로고
    • Equilibrium and electrokinetic phenomena in charged porous media from microscopic and mesoscopic models: Electro-osmosis in montmorillonite
    • Marry V, Dufrêche J-F, Jardat M and Turq P. 2003. Equilibrium and electrokinetic phenomena in charged porous media from microscopic and mesoscopic models: electro-osmosis in montmorillonite. Mol Phys 101: 3111.
    • (2003) Mol Phys , vol.101 , pp. 3111
    • Marry, V.1    Dufrêche, J.-F.2    Jardat, M.3    Turq, P.4
  • 19
    • 23544458810 scopus 로고
    • The statistical mechanicsof multicomponents systems solutions
    • McMillan WG and Mayer JE. 1945. The statistical mechanicsof multicomponents systems solutions. J Chem Phys 13: 276.
    • (1945) J Chem Phys , vol.13 , pp. 276
    • McMillan, W.G.1    Mayer, J.E.2
  • 21
    • 0036901228 scopus 로고    scopus 로고
    • Electro-chemo-mechanical couplings in swelling clays derived from a micro/macro-homogenization procedure
    • Moyne C and Murad MA. 2002. Electro-chemo-mechanical couplings in swelling clays derived from a micro/macro-homogenization procedure. Int J Solids Struct 39: 6159.
    • (2002) Int J Solids Struct , vol.39 , pp. 6159
    • Moyne, C.1    Murad, M.A.2
  • 22
    • 0037278360 scopus 로고    scopus 로고
    • Macroscopic behavior of swelling porous media derived from micromechanical analysis
    • Moyne C and Murad MA. 2003. Macroscopic behavior of swelling porous media derived from micromechanical analysis. Transport in Porous Media 50: 127.
    • (2003) Transport In Porous Media , vol.50 , pp. 127
    • Moyne, C.1    Murad, M.A.2
  • 23
    • 0345081474 scopus 로고
    • Irreversible processes in electrolytes
    • Onsager L and Fuoss RM. 1932. Irreversible processes in electrolytes. J Phys Chem 36: 2689-2778.
    • (1932) J Phys Chem , vol.36 , pp. 2689-2778
    • Onsager, L.1    Fuoss, R.M.2
  • 24
    • 0038341765 scopus 로고    scopus 로고
    • Water self-diffusion within nematic dispersions of nanocomposites: A multi-scale analysis of 1H pulsed gradient spin-echo nmr measurements
    • Porion P, Al Mukhtar M, Faugere AM, Pellenq RJ, Meyer S and Delville A. 2003. Water self-diffusion within nematic dispersions of nanocomposites: a multi-scale analysis of 1H pulsed gradient spin-echo nmr measurements. J Phys Chem B 107: 4012-4023.
    • (2003) J Phys Chem B , vol.107 , pp. 4012-4023
    • Porion, P.1    al Mukhtar, M.2    Faugere, A.M.3    Pellenq, R.J.4    Meyer, S.5    Delville, A.6
  • 27
    • 34547554856 scopus 로고    scopus 로고
    • Ion dynamics in compacted clays: Derivation of a two-state diffusion-reaction scheme from the lattice Fokker-Planck equation
    • Rotenberg B, Dufrêche J-F, Bagchi B, Giffaut E, Hansen J-P and Turq P. 2006. Ion dynamics in compacted clays: Derivation of a two-state diffusion-reaction scheme from the lattice Fokker-Planck equation. J Chem Phys 14: 154701.
    • (2006) J Chem Phys , vol.14 , pp. 154701
    • Rotenberg, B.1    Dufrêche, J.-F.2    Bagchi, B.3    Giffaut, E.4    Hansen, J.-P.5    Turq, P.6
  • 29
    • 20444426339 scopus 로고
    • Time-correlation functions of the Smoluchowski level of description of solutions and suspensions
    • Sung W and Friedman HL. 1983. Time-correlation functions of the Smoluchowski level of description of solutions and suspensions. J Chem Phys 80: 2735-2741.
    • (1983) J Chem Phys , vol.80 , pp. 2735-2741
    • Sung, W.1    Friedman, H.L.2
  • 30
    • 77749281558 scopus 로고    scopus 로고
    • Effective interactions and phase behaviour for a model clay suspension in an electrolyte
    • Trizac E et al. 2000. Effective interactions and phase behaviour for a model clay suspension in an electrolyte. J Phys Cond Matt 122: 11459.
    • (2000) J Phys Cond Matt , vol.122 , pp. 11459
    • Trizac, E.1
  • 31
    • 2542476861 scopus 로고    scopus 로고
    • Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces
    • Tunega D, Gerzabek MH and Lischka H. 2004. Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces. J Phys Chem B 108: 5930.
    • (2004) J Phys Chem B , vol.108 , pp. 5930
    • Tunega, D.1    Gerzabek, M.H.2    Lischka, H.3
  • 32
    • 36749113806 scopus 로고
    • Brownian dynamics: Its application to ionic solutions
    • Turq P, Lantelme F and Friedman HL. 1977. Brownian dynamics: its application to ionic solutions. J Chem Phys 66: 3039-3044.
    • (1977) J Chem Phys , vol.66 , pp. 3039-3044
    • Turq, P.1    Lantelme, F.2    Friedman, H.L.3
  • 34
    • 0002157780 scopus 로고
    • Elimination of fast variables
    • Van Kampen NG. 1985. Elimination of fast variables. Phys Rep 124: 69.
    • (1985) Phys Rep , vol.124 , pp. 69
    • van Kampen, N.G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.