A molecular dynamics simulation study of water structure and adsorption states at talc surfaces

International Journal of Mineral Processing

Volumn 84, Issue 1-4, 2007, Pages 172-184

  Du, Hao ^a   Miller, J D ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

Adsorption state; Basal plane; Dextrin; DTAB; Edge plane; Molecular dynamics simulation; Talc; Water structure

Indexed keywords

ADSORPTION; CATIONIC SURFACTANTS; COMPUTER SIMULATION; COULOMB INTERACTIONS; FLOTATION; HYDROGEN BONDS; HYDROPHILICITY; HYDROPHOBICITY; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; TALC;

BASAL PLANE; DEXTRIN MOLECULE; DODECYL TRIMETHYL AMMONIUM BROMIDE (DTAB); EDGE PLANE; MOLECULAR DYNAMICS SIMULATION; WATER DIPOLES; WATER STRUCTURE;

WATER;

EID: 34547399761     PISSN: 03017516     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.minpro.2006.09.008     Document Type: Article

References (55)

1. Abraham F.F. The interfacial density profile of a Lennard-Jones fluid in contact with a (100) Lennard-Jones wall and its relationship to idealized fluid/wall systems: a Monte Carlo simulation. Journal of Chemical Physics 68 (1978) 3713-3716
2. Arab M., Bougeard D., and Smirnov K.S. Structure and dynamics of the interlayer water in an uncharged 2: 1 clay. Physical Chemistry Chemical Physics 5 20 (2003) 4699-4707
3. Balajee S.R., and Iwasaki I. Interaction of British gum and dodecylammonium chloride at quartz and hematite surfaces. Transactions of the American Institute of Mining, Metallurgical, and Petroleum Engineers 244 4 (1969) 407-411
4. Belardi G., Rice D., and Marabini A. Column flotation of a talc ore. Processing of Hydrophobic Minerals and Fine Coal, Proceedings of the UBC-McGill Bi-Annual International Symposium on Fundamentals of Mineral Processing, 1st, Vancouver, B. C., Aug. 20-24, 1995 (1995) 363-372
5. Berendsen H.J.C., Postma J.P.M., Van Gunsteren W.F., and Hermans J. Interaction models for water in relation to protein hydration. Jerusalem Symposia on Quantum Chemistry and Biochemistry 14 (1981) 331-342
6. Berendsen H.J.C., Van Gunsteren W.F., Egberts E., and De Vlieg J. Dynamic simulation of complex molecular systems. ACS Symposium Series 353 (1987) 106-122 (Supercomput. Res. Chem. Chem. Eng.)
7. Bremmell K.E., and Addai-Mensah J. Interfacial-chemistry mediated behavior of colloidal talc dispersions. Journal of Colloid and Interface Science 283 2 (2005) 385-391
8. Bridgeman C.H., and Skipper N.T. A Monte Carlo study of water at an uncharged clay surface. Journal of Physics. Condensed Matter 9 20 (1997) 4081-4087
9. Bridgeman C.H., Buckingham A.D., Skipper N.T., and Payne M.C. Ab-initio total energy study of uncharged 2:1 clays and their interaction with water. Molecular Physics 89 3 (1996) 879-888
10. Brooks B.R., et al. CHARMM: a program for macromolecular energy, minimization, and dynamics calculations. Journal of Computational Chemistry 4 2 (1983) 187-217
11. Colic M., and Miller J.D. The significance of interfacial water structure in colloidal systems-dynamic aspects. Surfactant Science Series 88 (2000) 35-82 (Interfacial Dynamics)
12. Cygan R.T. Molecular modeling in mineralogy and geochemistry. Reviews in Mineralogy and Geochemistry 42 (2001) 1-35
13. Cygan R.T., Liang J.J., and Kalinichev A.G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Chemical Physics B 108 (2004) 1255-1266
14. Dang L.X., and Pettitt B.M. A theoretical study of like ion pairs in solution. Journal of Physical Chemistry 94 10 (1990) 4303-4308
15. Forester T.T., and Smith W. DL_POLY User Manual (1995)
16. Fuerstenau D.W., and Huang P. Interfacial phenomena involved in talc flotation and depression. XXII International Mineral Processing Congress (2003) 1034-1043
17. Gallo P., Rapinesi M., and Rovere M. Confined water in the low hydration regime. Journal of Chemical Physics 117 (2002) 369-375
18. Gruner J.W. The Crystal Structures of Talc and Pyrophyllite (1934)
19. Haung H.-H., Calara J.V., Bauer D.L., and Miller J.D. Adsorption reactions in the depression of coal by organic colloids. Recent Development Separation Science 4 (1978) 115-133
20. Kalinichev A.G., and Kirkpatrick R.J. Molecular dynamics modeling of chloride binding to the surfaces of Ca hydroxide, hydrated Ca-aluminate and Ca-silicate phases. Chemistry of Materials 14 (2002) 3539-3549
21. Kirkpatrick R.J., Kalinichev A.G., Wang J., Hou X., and Amonette J.E. Molecular moedling of the vibrational spectra of interlayer and surface species of layered double hydroxides. The Application of Vibrational Spectroscopy to Clay Minerals and Layered Double Hydroxides, CMS Workshop Lectures 13 (2005) 239-285
22. Kirkpatrick R.J., Kalinichev A.G., and Wang J. Molecular dynamics modeling of hydrated mineral interlayers and the surfaces: structure and dynamics. Mineralogical Magazine 69 (2005) 289-308
23. 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 with simple truncation of ion-water potential. Journal of Physical Chemistry 100 4 (1996) 1420-1425
24. Lee S.H., and Rossky P.J. A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surface-a molecular dynamics simulation study. Journal of Chemical Physics 100 (1994) 3334-3345
25. Liu Q., and Laskowski J.S. The interactions between dextrin and metal hydroxides in aqueous solutions. Journal of Colloid and Interface Science 130 1 (1989) 101-111
26. Liu Q., and Laskowski J.S. The role of metal hydroxides at mineral surfaces in dextrin adsorption, I. Studies on modified quartz samples. International Journal of Mineral Processing 26 3-4 (1989) 297-316
27. Liu Q., and Laskowski J.S. The role of metal hydroxides at mineral surfaces in dextrin adsorption, II. Chalcopyrite-galena separations in the presence of dextrin. International Journal of Mineral Processing 27 1-2 (1989) 147-155
28. Lobato E., Zhang J., Ismail Y., Yoon R., and Yordan J. Characterization of surface free energies of talc powders using the thin layer wicking technique. Functional Fillers and Nanoscale Minerals (2006) 101-114
29. Lynden-Bell R.M., and Rasaiah J.C. From hydrophobic to hydrophilic behaviour: a simulation study of solvation entropy and free energy of simple solutes. Journal of Chemical Physics 107 6 (1997) 1982
30. MacKerell Jr. A.D., et al. All-atom empirical potential for molecular modeling and dynamics studies of proteins. Journal of Physical Chemistry B 102 18 (1998) 3586-3616
31. Maelhammar G. Determination of some surface properties of talc. Colloids and Surfaces 44 (1990) 61-69
32. Mayo S.L., Olafson B.D., and Goddard III W.A. DREIDING: a generic force field for molecular simulations. Journal of Physical Chemistry 94 26 (1990) 8897-8909
33. Melchionna S., Ciccotti G., and Holian B.L. Hoover NPT dynamics for systems varying in shape and size. Molecular Physics 78 3 (1993) 533-544
34. Miller J.D., Laskowski J.S., and Chang S.S. Dextrin adsorption by oxidized coal. Colloids and Surfaces 8 2 (1983) 137-151
35. Miller J.D., Lin C.L., and Chang S.S. Coadsorption phenomena in the separation of pyrite from coal by reverse flotation. Coal Preparation (London, United Kingdom) 1 1 (1984) 21-38
36. Nalaskowski, J., Abdul, A., Du, H., Miller, J.D., 2006. The anisotropic character of talc surfaces as revealed by streaming potential measurement, atomic force microscopy, and molecular dynamics simulations. To be published in the proceedings of the Laskowski Symposium, November 2006.
37. Niewiadomski M., Nalaskowski J., and Miller J.D. Hydrogen bonding and hydrophobic interactions in dextrin adsorption phenomena. Presentation, 2004 SME Annual Meeting, Denver, Colorado, 23-25 February 2004 (2004)
38. Oliveira J.F., and Gomes L.M.B. Organic macromolecular depressants for talc associated with sulfide minerals. Processing of Hydrophobic Minerals and Fine Coal, Proceedings of the UBC-McGill Bi-Annual International Symposium on Fundamentals of Mineral Processing, 1st, Vancouver, B. C., Aug. 20-24, 1995 (1995) 341-354
39. Perdikatsis B., and Burzlaff H. Strukturverfeinerung am talk Mg3[(OH)2Si4O10]. Zeitschrift fur Kristallographie 156 (1981) 177-186
40. Rasaiah J.C., Zhu J., and Lee S.H. Solvent effects in weak electrolytes. I. Effect of a hard sphere solvent on the sticky electrolyte model with L = s [Erratum to document cited in CA111(18):161573q]. Journal of Chemical Physics 92 7 (1990) 4636
41. Rath R.K., Subramanian S., and Laskowski J.S. Adsorption of guar gum onto talc. Processing of Hydrophobic Minerals and Fine Coal, Proceedings of the UBC-McGill Bi-Annual International Symposium on Fundamentals of Mineral Processing, 1st, Vancouver, B. C., Aug. 20-24, 1995 (1995) 105-119
42. Ruckenstein E., and Churaev N.V. A possible hydrodynamic origin of the forces of hydrophobic attraction. Journal of Colloid and Interface Science 147 2 (1991) 535-538
43. Rustad J.R. Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces. Reviews in Mineralogy and Geochemistry 42 (2001) 169-197
44. Rustad J.R., Felmy A.R., and Bylaska E.J. Molecular simulation of the magnetite-water interface. Geochimica et Cosmochimica Acta 67 (2003) 1001-1016
45. Shortridge P.G., Harris P.J., and Bradshaw D.J. The influence of ions on the effectiveness of polysaccharide depressants in the flotation of talc. Polymers in Mineral Processing, Proceedings of the UBC-McGill Bi-Annual International Symposium on Fundamentals of Mineral Processing, 3rdu, Quebec City, QC, Canada, Aug. 22-26, 1999 (1999) 155-169
46. Smith D.E., and Dang L.X. Computer simulations of cesium-water clusters: do ion-water clusters form gas-phase clathrates?. Journal of Chemical Physics 101 9 (1994) 7873-7881
47. Smith D.E., and Dang L.X. Computer simulations of NaCl association in polarizable water. Journal of Chemical Physics 100 5 (1994) 3757-3766
48. Spohr E., Hartnig C., Gallo P., and Rovere M. Water in porous glasses. A computer simulation study. Journal of Molecular Liquids 80 2,3 (1999) 165-178
49. Steenberg E., and Harris P.J. Surface-chemical and mineralogical properties relevant to the flotation of talc and other layer silicates. Council Mineral Technology (1985) Randburg, South, Africa
50. Wang J., Kalinichev A.G., and Kirkpatrick R.J. Molecular dynamics modeling of the 10-A phase at subduction zone conditions. Earth and Planetary Science Letters 222 (2004) 517-527
51. Wang J., Kalinichev A.G., and Kirkpatrick R.J. Molecular modeling of water structure in nano-pores between brucite (001) surfaces. Geochimica et Cosmochimica Acta 68 (2004) 3351-3365
52. Wang J., Kalinichev A.G., and Kirkpatrick R.J. Effects of substrate and composition on the structure, dynamics, and energetics of water at mineral surfaces: a molecular dynamics modeling study. Geochimica et Cosmochimica Acta 70 (2005) 562-582
53. Wie J.M., and Fuerstenau D.W. Effect of dextrin on surface properties and the flotation of molybdenite. International Journal of Mineral Processing 1 1 (1974) 17-32
54. Wisniewska, S.K., 2005. Surface analysis of selected hydrophobic materials,. Ph.D. Thesis, University of Utah.
55. Yu C.J., Richter A.G., Datta A., Durbin M.K., and Dutta P. Observation of molecular layering in thin liquid films using X-ray reflectivity. Physical Review Letters 82 (1999) 2326-2329