A computer modelling study of the interaction of organic adsorbates with fluorapatite surfaces

Physics and Chemistry of Minerals

Volumn 33, Issue 5, 2006, Pages 314-331

  Mkhonto, Donald ^a,b   Ngoepe, Phuti E ^a   Cooper, Timothy G ^b,c   de Leeuw, Nora H ^b,d  

^a UNIVERSITY OF LIMPOPO   (South Africa)

^b UNIVERSITY OF LONDON   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

Apatite; Computer simulation; Flotation; Mineral separation; Organic adsorbates

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; FLOTATION; HYDROGEN BONDS; PHOSPHATE MINERALS; SURFACE ACTIVE AGENTS;

FLUORAPATITE SURFACES; METHYLAMINE; ORGANIC ADSORBATES;

ADSORPTION;

ADSORPTION; COMPUTER SIMULATION; FLUORAPATITE; MINERALOGY; MODELING; ORGANIC COMPOUND; SURFACTANT;

EID: 33746540442     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-006-0080-3     Document Type: Article

References (52)

1. Arad D, Kaftory M, Zolotoy AB, Finkelstein NP, Weissman A (1993) Molecular modelling for oxidative cross-linking of oleates adsorbed on surfaces of minerals. Langmuir 9:1446-1448
2. Armstrong DW, Zhou EY, Chen S, Le K, Tang Y (1994) Foam flotation enrichment of enantiomers. Anal Chem 66:4278-4282
3. Born M, Huang K (1954) Dynamical theory of crystal lattices. Oxford University Press, Oxford
4. Cabezon LM, Caballero M, Perez-Bustamante JA (1994) Coflotation separation for the determination of heavy metals using colloidal gas aphrons systems. Sep Sci Technol 29:1491-1500
5. Catlow CRA, Freeman CM, Vessal B, Tomlinson SM, Leslie M (1991) Molecular dynamics studies of hydrocarbon diffusion in zeolites. J Chem Soc Faraday Trans 87:1947-1950
6. Cooper TG, de Leeuw NH (2002) Adsorption of methanoic acid onto the low-index surfaces of calcite and aragonite. Mol Simul 28:539-556
7. 4 potential model. Surf Sci 531:159-176
8. Cooper TG, de Leeuw NH (2004a) A computer simulation study of sorption of model flotation reagents to planar and stepped {111} surfaces of calcium fluoride. J Mater Chem 14:1927-1935
9. Cooper TG, de Leeuw NH (2004b) A computer modelling study of the competitive adsorption of water and organic surfactants at surfaces of the mineral scheelite. Langmuir 20:3984-3994
10. Dauber-Osguthorpe P, Roberts VA, Osguthorpe DJ, Wolff J, Genest M, Haler A (1988) Structure and energetics of ligand-binding to proteins - Escherichia coli dihydrofolate reductase trimethoprim, a drug-receptor system. Protein Struct Funct Genet 4:31-47
11. Deer WA, Howie RA, Zussman J (1992) An introduction to the rock-forming minerals. Longman, UK, pp 663-669
12. Dick BG, Overhauser AW (1958) Theory of the dielectric constants of alkali halide crystals. Phys Rev 112:90-103
13. Elliott JC (1994) Structure and chemistry of the apatites and other calcium orthophosphates. Studies in inorganic chemistry 18. Elsevier, Holland
14. Fenter P, Geissbühler P, DiMasi E, Srajer G, Sorensen LB, Sturchio NC (2000) Surface speciation of calcite observed in situ by high-resolution X-ray reflectivity. Geochim Cosmochim Acta 64:1221-1228
15. 12. J Cryst Growth 234:255-262
16. Fubini B, Bolis V, Bailes M, Stone FS (1989) The reactivity of oxides with water vapor. Solid State Ionics 32/33:258-272
17. Gordeijev J, Hirva P (1999) Theoretical studies on the interaction of oleoyl sarcosine with the surface of apatite. Surf Sci 440:321-326
18. Hancer M, Celik S (1993) Flotation mechanisms of boron minerals. Sep Sci Technol 28:1703-1714
19. Hendricks SB, Jefferson ME, Mosley VM (1932) The crystal structures of some natural and synthetic apatite-like substances. Z Kristall Kristallgeom Kristallphys Kristallchem 81:352-369
20. Hirva P, Tikka HK (2002) Ab initio study on the interaction of anionic collectors with calcite and dolomite surfaces. Langmuir 18:5002-5006
21. Kydros KA, Gallios GP, Matis KA (1994) Modification of pyrite and sphalerite flotation by dextrin. Sep Sci Technol 29:2263-2275
22. Lazaridis NK, Matis KA, Stalidis GA, Mavros P (1992) Dissolved-air flotation of metal ions. Sep Sci Technol 27:1743-1758
23. de Leeuw NH (2001) Local ordering of hydroxy groups in hydroxyapatite. Chem Commun 1646-1647
24. de Leeuw NH (2002) Density functional theory calculations of solid solutions of fluor- and chlorapatites. Chem Mater 14:435-441
25. de Leeuw NH, Cooper TG (2003) A computational study of the surface structure and reactivity of calcium fluoride. J Mater Chem 13:93-101
26. de Leeuw NH, Cooper TG (2004) A computer modeling study of the inhibiting effect of organic adsorbates on calcite crystal growth. Cryst Growth Des 4:123-133
27. de Leeuw NH, Parker SC (1997) Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces. J Chem Soc Faraday Trans 93:467-475
28. de Leeuw NH, Parker SC (1998a) Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite and vaterite: An atomistic approach. J Phys Chem B 102:2914-2922
29. de Leeuw NH, Parker SC (1998b) Molecular-dynamics simulation of MgO surfaces in liquid water using a shell model potential for water. Phys Rev B 58:13901-13908
30. de Leeuw NH, Watson GW, Parker SC (1995) Atomistic simulation of the effect of dissociative adsorption of water on the surface-structure and stability of calcium and magnesium-oxide. J Phys Chem 99:17219-17225
31. de Leeuw NH, Parker SC, Rao KH (1998) Modeling the competitive adsorption of water and methanoic acid on calcite and fluorite surfaces. Langmuir 14:5900-5906
32. de Leeuw NH, Higgins FM, Parker SC (1999) Modeling the surface structure and stability of α-quartz. J Phys Chem B 103:1270-1277
33. Lide DR (2000) Handbook of chemistry and physics, 81st edn. CRC Press, Boca Raton
34. Loewenberg M, Davis RH (1994) Flotation rates of fine, spherical particles and droplets. Chem Eng Sci 49:3923-3941
35. Mielczarski E, Mielczarski JA, Cases JM, Rai B, Pradip (2002) Influence of solution conditions and mineral surface structure on the formation of oleate adsorption layers on fluorite. Coll Surf A Physi Eng Aspects 205:73-84
36. Miller JD, Yalamanchili MR (1992) Surface charge of alkali halide particles as determined by laser-doppler electrophoresis. Langmuir 8:1464-1469
37. Mkhonto D (2005) Computer simulation study of apatite mineral surfaces and interfaces with silicates. PhD Thesis, University of the North, South Africa
38. 2 potential model. J Mater Chem 12:2633-2642
39. Moolman DW, Aldrich C, Van Deventer JSJ (1995) The interpretation of flotation froth surfaces by using digital image analysis and neural networks. Chem Eng Sci 50:3501-3513
40. Orme CA, Noy A, Wierzbicki A, McBride MT, Grantham M, Teng HH, Dove PM, DeYoreo JJ (2001) Formation of chiral morphologies through selective binding of amino acides to calcite surface steps. Nature 411:775-779
41. Pradip, Rai B (2002) Design of tailor-made surfactants for industrial applications using a molecular modelling approach. Coll Surf A Phys Eng Aspects 205:139-148
42. Pradip, Rai B, Rao TK, Krishnamurthy S, Vetrivel R, Mielczarski J, Cases JM (2002) Molecular modelling of interactions of diphosphonic acid based surfactants with calcium minerals. Langmuir 18:932-940
43. Rao KH, Cases JM, de Donato P, Forssberg KSE (1991a) Mechanism of oleate interaction on salt-type minerals. 4. Adsorption, electrokinetic and diffuse reflectance FT-IR studies of natural fluorite in the presence of sodium oleate. J Colloid Interface Sci 145:314-329
44. Rao KH, Cases JM, Forssberg KSE (1991b) Mechanism of oleate interaction on salt-type minerals. 5. Adsorption and precipitation reactions in relation to the solid liquid ratio in the synthetic fluorite sodium oleate system. J Colloid Interface Sci 145:330-348
45. Sastre G, Catlow CRA, Corma A (2002) Influence of the intermolecular interactions on the mobility of heptane in the supercages of MCM-22 zeolite. A molecular dynamics study. J Phys Chem B 106:956-962
46. Schröder KP, Sauer J, Leslie M, Catlow CRA (1992) Bridging hydroxyl-groups in zeolitic catalysts - a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (H-Y zeolites). Chem Phys Lett 188:320-325
47. Singh BP (1994) Designing and selecting a collector for optimum field performance on the basis of pressure-area isotherms. Langmuir 10:510-513
48. Titiloye JO, Parker SC, Stone FS, Catlow CRA (1991) Simulation studies of the structure and energetics of sorbed molecules in high-silica zeolites. 1. Hydrocarbons. J Phys Chem 95:4038-4044
49. Watson GW, Kelsey ET, de Leeuw NH, Harris DJ, Parker SC (1996) Atomistic simulation of dislocations, surfaces and interfaces in MgO. J Chem Soc Faraday Trans 92:433-438
50. Zhao Y, Zouboulis AI, Matis KA (1996) Removal of molybdate and arsenate from aqueous solutions by flotation. Sep Sci Technol 31:769-785
51. Zouboulis AI, Zamboulis D, Matis KA (1991) Foam flotation of zeolites: application for zinc ion removal. Sep Sci Technol 26:355-365
52. Zouboulis AI, Kydros KA, Matis KA (1992) Adsorbing flotation of copper hydroxo precipitates by pyrite fines. Sep Sci Technol 27:2143-2155