메뉴 건너뛰기




Volumn 169, Issue , 2011, Pages 47-54

Wettability of kaolinite (001) surfaces - Molecular dynamic study

Author keywords

Contact angle; Kaolinite; Molecular dynamics

Indexed keywords

EXPERIMENTAL VALUES; KEY FACTORS; MOLECULAR DYNAMICS SIMULATIONS; MONOMOLECULAR LAYER; NANODROPLET; POLARIZATION EFFECT; SURFACE HYDROXYL GROUPS; SURFACE WATER MOLECULES; WATER LAYERS; WATER NANODROPLETS; WEAK INTERACTIONS;

EID: 83155181829     PISSN: 00167061     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.geoderma.2011.02.004     Document Type: Article
Times cited : (204)

References (39)
  • 1
    • 0020970697 scopus 로고
    • Hydrogen-atom positions in kaolinite by neutron profile refinement
    • Adams J.M. Hydrogen-atom positions in kaolinite by neutron profile refinement. Clays and Clay Minerals 1983, 31(5):352-356.
    • (1983) Clays and Clay Minerals , vol.31 , Issue.5 , pp. 352-356
    • Adams, J.M.1
  • 2
    • 0002326227 scopus 로고
    • Hydrous phyllosilicates - introduction
    • Bailey S.W. Hydrous phyllosilicates - introduction. Reviews in Mineralogy 1988, 19:1-8.
    • (1988) Reviews in Mineralogy , vol.19 , pp. 1-8
    • Bailey, S.W.1
  • 5
    • 0027795859 scopus 로고
    • Rietveld refinement of the kaolinite structure at 1.5-k
    • Bish D.L. Rietveld refinement of the kaolinite structure at 1.5-k. Clays and Clay Minerals 1993, 41(6):738-744.
    • (1993) Clays and Clay Minerals , vol.41 , Issue.6 , pp. 738-744
    • Bish, D.L.1
  • 6
    • 55949118075 scopus 로고    scopus 로고
    • Adsorption and structure of water on kaolinite surfaces: possible insight into lee nucleation from grand canonical Monte Carlo calculations
    • Croteau T., Bertram A.K., Patey G.N. Adsorption and structure of water on kaolinite surfaces: possible insight into lee nucleation from grand canonical Monte Carlo calculations. Journal of Physical Chemistry A 2008, 112(43):10708-10712.
    • (2008) Journal of Physical Chemistry A , vol.112 , Issue.43 , pp. 10708-10712
    • Croteau, T.1    Bertram, A.K.2    Patey, G.N.3
  • 7
    • 67649880681 scopus 로고    scopus 로고
    • Simulation of water adsorption on kaolinite under atmospheric conditions
    • Croteau T., Bertram A.K., Patey G.N. Simulation of water adsorption on kaolinite under atmospheric conditions. Journal of Physical Chemistry A 2009, 113(27):7826-7833.
    • (2009) Journal of Physical Chemistry A , vol.113 , Issue.27 , pp. 7826-7833
    • Croteau, T.1    Bertram, A.K.2    Patey, G.N.3
  • 9
    • 0442326619 scopus 로고    scopus 로고
    • Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field
    • Cygan R.T., Liang J.J., Kalinichev A.G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B 2004, 108(4):1255-1266.
    • (2004) Journal of Physical Chemistry B , vol.108 , Issue.4 , pp. 1255-1266
    • Cygan, R.T.1    Liang, J.J.2    Kalinichev, A.G.3
  • 10
    • 0033344822 scopus 로고    scopus 로고
    • Dynamic wetting studied by molecular modeling simulations of droplet spreading
    • de Ruijter M.J., Blake T.D., De Coninck J. Dynamic wetting studied by molecular modeling simulations of droplet spreading. Langmuir 1999, 15(22):7836-7847.
    • (1999) Langmuir , vol.15 , Issue.22 , pp. 7836-7847
    • de Ruijter, M.J.1    Blake, T.D.2    De Coninck, J.3
  • 11
    • 84977266737 scopus 로고
    • The calculation of optical and electrostatic grid potential
    • Ewald P.P. The calculation of optical and electrostatic grid potential. Annalen Der Physik 1921, 64(3):253-287.
    • (1921) Annalen Der Physik , vol.64 , Issue.3 , pp. 253-287
    • Ewald, P.P.1
  • 12
    • 34548259162 scopus 로고    scopus 로고
    • Effect of surface polarity on water contact angle and interfacial hydration structure
    • Giovambattista N., Debenedetti P.G., Rossky P.J. Effect of surface polarity on water contact angle and interfacial hydration structure. Journal of Physical Chemistry B 2007, 111(32):9581-9587.
    • (2007) Journal of Physical Chemistry B , vol.111 , Issue.32 , pp. 9581-9587
    • Giovambattista, N.1    Debenedetti, P.G.2    Rossky, P.J.3
  • 15
    • 69249203518 scopus 로고    scopus 로고
    • Static and dynamic contact angles of water droplet on a solid surface using molecular dynamics simulation
    • Hong S.D., Ha M.Y., Balachandar S. Static and dynamic contact angles of water droplet on a solid surface using molecular dynamics simulation. Journal of Colloid and Interface Science 2009, 339(1):187-195.
    • (2009) Journal of Colloid and Interface Science , vol.339 , Issue.1 , pp. 187-195
    • Hong, S.D.1    Ha, M.Y.2    Balachandar, S.3
  • 16
    • 36248978162 scopus 로고    scopus 로고
    • Ice formation on kaolinite: lattice match or amphoterism?
    • Hu X.L., Michaelides A. Ice formation on kaolinite: lattice match or amphoterism?. Surface Science 2007, 601(23):5378-5381.
    • (2007) Surface Science , vol.601 , Issue.23 , pp. 5378-5381
    • Hu, X.L.1    Michaelides, A.2
  • 17
    • 39149133978 scopus 로고    scopus 로고
    • Water on the hydroxylated (001) surface of kaolinite: from monomer adsorption to a flat 2D wetting layer
    • Hu X.L., Michaelides A. Water on the hydroxylated (001) surface of kaolinite: from monomer adsorption to a flat 2D wetting layer. Surface Science 2008, 602(4):960-974.
    • (2008) Surface Science , vol.602 , Issue.4 , pp. 960-974
    • Hu, X.L.1    Michaelides, A.2
  • 18
    • 34547302722 scopus 로고    scopus 로고
    • Contact angles of Lennard-Jones liquids and droplets on planar surfaces
    • Ingebrigtsen T., Toxvaerd S. Contact angles of Lennard-Jones liquids and droplets on planar surfaces. Journal of Physical Chemistry C 2007, 111(24):8518-8523.
    • (2007) Journal of Physical Chemistry C , vol.111 , Issue.24 , pp. 8518-8523
    • Ingebrigtsen, T.1    Toxvaerd, S.2
  • 19
    • 84906391926 scopus 로고
    • Temperature and size dependence for monte-carlo simulations of tip4p water
    • Jorgensen W.L., Madura J.D. Temperature and size dependence for monte-carlo simulations of tip4p water. Molecular Physics 1985, 56(6):1381-1392.
    • (1985) Molecular Physics , vol.56 , Issue.6 , pp. 1381-1392
    • Jorgensen, W.L.1    Madura, J.D.2
  • 20
    • 0028484011 scopus 로고
    • The spatial structure in liquid water
    • Kusalik P.G., Svishchev I.M. The spatial structure in liquid water. Science 1994, 265(5176):1219-1221.
    • (1994) Science , vol.265 , Issue.5176 , pp. 1219-1221
    • Kusalik, P.G.1    Svishchev, I.M.2
  • 21
    • 0037168744 scopus 로고    scopus 로고
    • Wetting of water and water/ethanol droplets on a non-polar surface: a molecular dynamics study
    • Lundgren M., Allan N.L., Cosgrove T. Wetting of water and water/ethanol droplets on a non-polar surface: a molecular dynamics study. Langmuir 2002, 18(26):10462-10466.
    • (2002) Langmuir , vol.18 , Issue.26 , pp. 10462-10466
    • Lundgren, M.1    Allan, N.L.2    Cosgrove, T.3
  • 22
    • 0032702503 scopus 로고    scopus 로고
    • Refinement of the kaolinite structure from single-crystal synchrotron data
    • Neder R.B., et al. Refinement of the kaolinite structure from single-crystal synchrotron data. Clays and Clay Minerals 1999, 47(4):487-494.
    • (1999) Clays and Clay Minerals , vol.47 , Issue.4 , pp. 487-494
    • Neder, R.B.1
  • 23
    • 67649986556 scopus 로고    scopus 로고
    • Molecular dynamics simulations on the interface between titanium dioxide and water droplets: a new model for the contact angle
    • Ohler B., Langel W. Molecular dynamics simulations on the interface between titanium dioxide and water droplets: a new model for the contact angle. Journal of Physical Chemistry C 2009, 113(23):10189-10197.
    • (2009) Journal of Physical Chemistry C , vol.113 , Issue.23 , pp. 10189-10197
    • Ohler, B.1    Langel, W.2
  • 24
    • 61549121675 scopus 로고    scopus 로고
    • Temperature-dependent wettability on a titanium dioxide surface
    • Park J.H., Aluru N.R. Temperature-dependent wettability on a titanium dioxide surface. Molecular Simulation 2009, 35(1-2):31-37.
    • (2009) Molecular Simulation , vol.35 , Issue.1-2 , pp. 31-37
    • Park, J.H.1    Aluru, N.R.2
  • 25
    • 0002467378 scopus 로고
    • Fast parallel algorithms for short-range molecular-dynamics
    • Plimpton S. Fast parallel algorithms for short-range molecular-dynamics. Journal of Computational Physics 1995, 117(1):1-19.
    • (1995) Journal of Computational Physics , vol.117 , Issue.1 , pp. 1-19
    • Plimpton, S.1
  • 27
    • 33646940952 scopus 로고
    • Numerical-integration of Cartesian equations of motion of a system with constraints - molecular-dynamics of n-alkanes
    • Ryckaert J.P., Ciccotti G., Berendsen H.J.C. Numerical-integration of Cartesian equations of motion of a system with constraints - molecular-dynamics of n-alkanes. Journal of Computational Physics 1977, 23(3):327-341.
    • (1977) Journal of Computational Physics , vol.23 , Issue.3 , pp. 327-341
    • Ryckaert, J.P.1    Ciccotti, G.2    Berendsen, H.J.C.3
  • 30
    • 58749093042 scopus 로고    scopus 로고
    • Molecular dynamics simulation of the contact angle of liquids on solid surfaces
    • Shi B., Dhir V.K. Molecular dynamics simulation of the contact angle of liquids on solid surfaces. Journal of Chemical Physics 2009, 130(3).
    • (2009) Journal of Chemical Physics , vol.130 , Issue.3
    • Shi, B.1    Dhir, V.K.2
  • 31
    • 0001442249 scopus 로고    scopus 로고
    • A molecular dynamics study of structure and short-time dynamics of water in kaolinite
    • Smirnov K.S., Bougeard D. A molecular dynamics study of structure and short-time dynamics of water in kaolinite. Journal of Physical Chemistry B 1999, 103(25):5266-5273.
    • (1999) Journal of Physical Chemistry B , vol.103 , Issue.25 , pp. 5266-5273
    • Smirnov, K.S.1    Bougeard, D.2
  • 32
    • 36749110571 scopus 로고
    • A computer-simulation method for the calculation of equilibrium-constants for the formation of physical clusters of molecules - application to small water clusters
    • Swope W.C., Andersen H.C., Berens P.H., Wilson K.R. A computer-simulation method for the calculation of equilibrium-constants for the formation of physical clusters of molecules - application to small water clusters. Journal of Chemical Physics 1982, 76(1):637-649.
    • (1982) Journal of Chemical Physics , vol.76 , Issue.1 , pp. 637-649
    • Swope, W.C.1    Andersen, H.C.2    Berens, P.H.3    Wilson, K.R.4
  • 33
    • 0037038531 scopus 로고    scopus 로고
    • Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1: 1 dioctahedral clay minerals
    • Tunega D., Benco L., Haberhauer G., Gerzabek M.H., Lischka H. Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1: 1 dioctahedral clay minerals. Journal of Physical Chemistry B 2002, 106(44):11515-11525.
    • (2002) Journal of Physical Chemistry B , vol.106 , Issue.44 , pp. 11515-11525
    • Tunega, D.1    Benco, L.2    Haberhauer, G.3    Gerzabek, M.H.4    Lischka, H.5
  • 34
    • 2542476861 scopus 로고    scopus 로고
    • Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces
    • Tunega D., Gerzabek M.H., Lischka H. Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces. Journal of Physical Chemistry B 2004, 108(19):5930-5936.
    • (2004) Journal of Physical Chemistry B , vol.108 , Issue.19 , pp. 5930-5936
    • Tunega, D.1    Gerzabek, M.H.2    Lischka, H.3
  • 35
    • 0037039612 scopus 로고    scopus 로고
    • Theoretical study of adsorption sites on the (001) surfaces of 1: 1 clay minerals
    • Tunega D., Haberhauer G., Gerzabek M.H., Lischka H. Theoretical study of adsorption sites on the (001) surfaces of 1: 1 clay minerals. Langmuir 2002, 18(1):139-147.
    • (2002) Langmuir , vol.18 , Issue.1 , pp. 139-147
    • Tunega, D.1    Haberhauer, G.2    Gerzabek, M.H.3    Lischka, H.4
  • 36
    • 0037182787 scopus 로고    scopus 로고
    • Thickness and size distribution of clay-sized soil particles measured through atomic force microscopy
    • Vaz C.M.P., Herrmann P.S.P., Crestana S. Thickness and size distribution of clay-sized soil particles measured through atomic force microscopy. Powder Technology 2002, 126(1):51-58.
    • (2002) Powder Technology , vol.126 , Issue.1 , pp. 51-58
    • Vaz, C.M.P.1    Herrmann, P.S.P.2    Crestana, S.3
  • 37
    • 0034663449 scopus 로고    scopus 로고
    • Computer simulation of water molecules at kaolinite and silica surfaces
    • Warne M.R., Allan N.L., Cosgrove T. Computer simulation of water molecules at kaolinite and silica surfaces. Physical Chemistry Chemical Physics 2000, 2(16):3663-3668.
    • (2000) Physical Chemistry Chemical Physics , vol.2 , Issue.16 , pp. 3663-3668
    • Warne, M.R.1    Allan, N.L.2    Cosgrove, T.3
  • 38
    • 0037434746 scopus 로고    scopus 로고
    • On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes
    • Werder T., Walther J.H., Jaffe R.L., Halicioglu T., Koumoutsakos P. On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes. Journal of Physical Chemistry B 2003, 107(6):1345-1352.
    • (2003) Journal of Physical Chemistry B , vol.107 , Issue.6 , pp. 1345-1352
    • Werder, T.1    Walther, J.H.2    Jaffe, R.L.3    Halicioglu, T.4    Koumoutsakos, P.5
  • 39
    • 0024165661 scopus 로고
    • Verification of the triclinic crystal-structure of kaolinite
    • Young R.A., Hewat A.W. Verification of the triclinic crystal-structure of kaolinite. Clays and Clay Minerals 1988, 36(3):225-232.
    • (1988) Clays and Clay Minerals , vol.36 , Issue.3 , pp. 225-232
    • Young, R.A.1    Hewat, A.W.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.