Molecular dynamics simulations of the incorporation of Mg 2+ , Cd 2+ and Sr 2+ at calcite growth steps: Introduction of a SrCO 3 potential model

References

• Beruto , D. and Giordani , M. 1993 . "Calcite and aragonite formation from aqueous calcium hydrogencarbonate solutions: effect of induced electromagnetic field on the activity of CaCO 3 nuclei precursors" . J. Chem. Soc. Faraday Trans. , 89 : 2457
   Google Scholar
• Romanek , C.S. , Grossman , E.L. and Morse , J.W. 1992 . "Carbon isotopic fractionation in synthetic aragonite and calcite: effects of temperature and precipitation rate" . Geochim. Cosmochim. Acta , 56 : 419
   Web of Science ®Google Scholar
• Stipp , S.L. and Hochella , M.F. 1991 . "Structure and bonding environments at the calcite surface as observed with X-ray photoelectron spectroscopy (XPS) and low energy diffraction (LEED)" . Geochim. Cosmochim. Acta , 55 : 1723
   Web of Science ®Google Scholar
• Park , N.-S. , Kim , M.-W. , Langford , S.C. and Dickinson , J.T. 1996 . "Tribological enhancement of CaCO 3 dissolution during scanning force microscopy" . Langmuir , 12 : 4599
   Web of Science ®Google Scholar
• Chakraborty , D. and Bhatia , S.K. 1996 . "Formation and aggregation of polymorphs in continuous precipitation. 2. Kinetics of CaCO 3 precipitation" . Ind. Eng. Chem. Res. , 35 : 1995
   Web of Science ®Google Scholar
• Dove , P.M. and Hochella , M.F. 1993 . "Calcite precipitation mechanisms and inhibition by orthophosphate: in situ observations by scanning force microscopy" . Geochim. Cosmochim. Acta , 57 : 705
   Web of Science ®Google Scholar
• Dreybolt , W. , Eisenlohr , L. , Madry , B. and Ringer , S. 1997 . "Precipitation kinetics of calcite in the system CaCO 3-H 2 O-CO 2 : the conversion to CO 2 by the slow process H + +HCO 3 − =CO 2 +H 2 O as a rate limiting step" . Geochim. Cosmochim. Acta , 61 : 3897
   Web of Science ®Google Scholar
• Liu , Z. and Dreybolt , W. 1997 . "Dissolution kinetics of calcium carbonate minerals in H 2 O-CO 2 solutions in turbulent flow: the role of the diffusion boundary layer and the slow reaction H 2 O+CO 2 =H + +HCO 3 −" . Geochim. Cosmochim. Acta , 61 : 2879
   Web of Science ®Google Scholar
• Reeder , R.J. , Valley , J.W. , Graham , C.M. and Eiler , J.M. 1997 . "Ion microprobe study of oxygen isotopic compositions of structurally nonequivalent growth surfaces on synthetic calcite" . Geochim. Cosmochim. Acta , 61 : 5057
   Web of Science ®Google Scholar
• Zuddas , P. and Mucci , A. 1998 . "Kinetics of calcite precipitation from seawater: II. The influence of the ionic strength" . Geochim. Cosmochim. Acta , 62 : 757
   Web of Science ®Google Scholar
• Chakraborty , D. , Agarwal , V.K. , Bhatia , S.K. and Belare , J. 1994 . "Steady-state transitions and polymorph transformations in continuous precipitation of calcium carbonate" . Ind. Eng. Chem. Res. , 33 : 2187
   Web of Science ®Google Scholar
• Blanchard , D.L. and Baer , D.R. 1992 . "The interactions of Co, Mn and water with calcite surfaces" . Surf. Sci. , 276 : 27
   Web of Science ®Google Scholar
• MacInnes , I.N. and Branley , S.L. 1992 . "The role of dislocations and surface morphology in calcite dissolution" . Geochim. Cosmochim. Acta , 56 : 1113
   Web of Science ®Google Scholar
• Didymus , J.M. , Oliver , P.M. , Mann , S. , De Vries , A.L. , Hauschka , P.V. and Westbroek , P. 1993 . "Influence of low-molecular-weight and macromolecular organic additives on the morphology of calcium carbonate" . J. Chem. Soc. Faraday Trans. , 89 : 2891
   Google Scholar
• Goni , S. , Sobrado , L. and Hernandez , M.S. 1993 . "Increase of acid-surface reactivity through water molecules adsorption process: V 2 O 5-CaCO 3 behaviour" . Solid State Ionics , 63 : 786
   Web of Science ®Google Scholar
• Stipp , S.L. , Gutmannsbauer , W. and Lehrmann , T. 1996 . "The dynamic nature of calcite surfaces in air" . Am. Mineral. , 81 : 1
   Web of Science ®Google Scholar
• Ohnesorge , P. and Binnig , G. 1993 . "True atomic resolution by atomic force microscopy through repulsive and attractive forces" . Science , 260 : 1451
   PubMed Web of Science ®Google Scholar
• Liang , Y. , Lea , A.S. , Baer , D.R. and Engelhard , M.H. 1996 . "Structure of the cleaved CaCO 3 (10 1 4) surface in an aqueous environment" . Surf. Sci. , 351 : 172
   Web of Science ®Google Scholar
• Gratz , A.J. , Hillner , P.E. and Hansma , P.K. 1993 . "Step dynamics and spiral growth on calcite" . Geochim. Cosmochim. Acta , 57 : 491
   Web of Science ®Google Scholar
• Hillner , P.E. , Manne , S. , Hansma , P.K. and Gratz , A.J. 1993 . "Atomic force microscope: a new tool for imaging crystal growth processes" . Faraday Disc. , 95 : 191
   Web of Science ®Google Scholar
• Wilson , T.R.S. and Thomson , J. 1998 . "Calcite dissolution accompanying early diagenesis in turbiditic deep ocean sediments" . Geochim. Cosmochim. Acta , 62 : 2087
   Web of Science ®Google Scholar
• Liang , Y. , Baer , D.R. , McCoy , J.M. , Amonette , J.E. and LaFemina , J.P. 1996 . "Dissolution kinetics at the calcite-water interface" . Geochim. Cosmochim. Acta , 60 : 4883
   Web of Science ®Google Scholar
• Liang , Y. and Baer , D.R. 1997 . "Anisotropic dissolution at the CaCO 3 (10 1 4)-water interface" . Surf. Sci. , 373 : 275
   Web of Science ®Google Scholar
• McCoy , J.M. and LaFemina , J.P. 1997 . "Kinetic Monte Carlo investigation of pit formation at the CaCO 3 (10 1 4) surface-water interface" . Surf. Sci. , 373 : 288
   Web of Science ®Google Scholar
• de Leeuw , N.H. , Parker , S.C. and Harding , J.H. 1999 . "Molecular dynamics simulation of crystal dissolution from calcite steps" . Phys. Rev. B , 60 : 13792
   Web of Science ®Google Scholar
• Compton , R.G. and Brown , C.A. 1994 . "The inhibition of calcite dissolution precipitation Mg 2+ cations" . J. Colloid Interface Sci. , 165 : 445
   Web of Science ®Google Scholar
• Nassralla-Aboukais , N. , Boughriet , A. , Fischer , J.C. , Wartel , M. , Langelin , H.R. and Aboukais , A. 1996 . "Electron paramagnetic resonance (EPR) study of Cu 2+ and Mn 2+ ions interacting as probes with calcium carbonate during the transformation of vaterite into cubic calcite" . J. Chem. Soc. Faraday Trans. , 92 : 3211
   Google Scholar
• Katz , J.L. , Reick , M.R. , Herzog , R.E. and Parsiegla , K.J. 1993 . "Calcite growth inhibition by iron" . Langmuir , 9 : 1423
   Web of Science ®Google Scholar
• Brecevic , L. , Nothig-Laslo , V. , Kralj , D. and Popovic , S. 1996 . "Effect of divalent cations on the formation and structure of calcium carbonate polymorphs" . J. Chem. Soc. Faraday Trans. , 92 : 1017
   Google Scholar
• Deleuze , M. and Brantley , S.L. 1997 . "Inhibition of calcite crystal growth by Mg 2+ at 100°C and 100 bars: influence of growth regime" . Geochim. Cosmochim. Acta , 61 : 1475
   Web of Science ®Google Scholar
• Suzuki , T. , Inomata , S. and Sawada , K. 1986 . "Adsorption of phosphate on calcite" . J. Chem. Soc. Faraday Trans. I , 82 : 1733
   Google Scholar
• Cicerone , D.S. , Regazzoni , A.E. and Blesa , M.A. 1992 . "Electrokinetic properties of the calcite water interface in the presence of magnesium and organic-matter" . J. Colloid Interface Sci. , 154 : 423
   Web of Science ®Google Scholar
• Lebrón , I. and Suárez , D.L. 1996 . "Calcite nucleation and precipitation kinetics as affected by dissolved organic matter at 25°C and pH ≫7.5" . Geochim. Cosmochim. Acta , 60 : 2765
   Web of Science ®Google Scholar
• Lebrón , I. and Suárez , D.L. 1998 . "Kinetics and mechanism of precipitation of calcite as affected by P(CO 2) and organic ligands at 25°C" . Geochim. Cosmochim. Acta , 62 : 405
   Web of Science ®Google Scholar
• Kenway , P.R. , Oliver , P.M. , Parker , S.C. , Sayle , D.C. , Sayle , T.X.T. and Titiloye , J.O. 1992 . "Computer simulation of surface segregation" . Mol. Sim. , 9 : 83
   Web of Science ®Google Scholar
• Parker , S.C. , Kelsey , E.T. , Oliver , P.M. and Titiloye , J.O. 1993 . "Computer modelling of inorganic solids and surfaces" . Faraday Disc. , 94 : 75
   Google Scholar
• Rajam , S. and Mann , S. 1990 . "Selective stabilization of the (001) face of calcite in the presence of lithium" . J. Chem. Soc. Chem. Commun. , : 1789
   Google Scholar
• Hemming , N.G. , Reeder , R.J. and Hart , S.R. 1998 . "Growth-step-selective incorporation of boron on the calcite surface" . Geochim. Cosmochim. Acta , 62 : 2915
   Web of Science ®Google Scholar
• Nygren , M.A. , Gay , D.H. , Catlow , C.R.A. , Rohl , A.L. and Wilson , M.P. 1998 . "Incorporation of growth inhibiting diphosphonates into steps on the calcite cleavage plane surface" . J. Chem. Soc. Faraday Trans. , 94 : 3685
   Google Scholar
• Deer , W.A. , Howie , R.A. and Zussmann , J. 1992 . Introduction to the Rock-forming Minerals , Harlow, , UK : Longman .
   Google Scholar
• Born , M. and Huang , K. 1954 . Dynamical Theory of Crystal Lattices , Oxford : Oxford University Press .
   Google Scholar
• Dick , B.G. and Overhauser , A.W. 1958 . "Theory of the dielectric constants of alkali halide crystals" . Phys. Rev. , 112 : 90
   Web of Science ®Google Scholar
• Pavese , A. , Catti , M. , Parker , S.C. and Wall , A. 1996 . "Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO 3" . Phys. Chem. Miner. , 23 : 89
   Web of Science ®Google Scholar
• Forester , T.R. and Smith , W. 1995 . DL_POLY User Manual , Daresbury, Warrington, , UK : CCLRC, Daresbury Laboratory .
   Google Scholar
• Verlet , L. 1967 . "Computer 'experiments' on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules" . Phys. Rev. , 195 : 98
   Google Scholar
• Nosé , S. 1984 . "A unified formulation of the constant temperature molecular-dynamics method" . J. Chem. Phys. , 81 : 511
   Web of Science ®Google Scholar
• Hoover , W.G. 1985 . "Canonical dynamics: equilibrium phase-space distributions" . Phys. Rev. A , 31 : 1695
   PubMed Web of Science ®Google Scholar
• Lindan , P.J.D. and Gillan , M.J. 1993 . "Shell-model molecular dynamics simulation of superionic conduction in CaF 2" . J. Phys.: Cond. Matter , 5 : 1019
   Web of Science ®Google Scholar
• Mitchell , P.J. and Fincham , D. 1993 . "Shell-model simulations by adiabatic dynamics" . J. Phys.: Cond. Matter , 5 : 1031
   Web of Science ®Google Scholar
• Ferneyhough , R. , Fincham , D. , Price , G.D. and Gillan , M.J. 1994 . "The melting of MgO studied by molecular-dynamics simulation" . Model. Simul. Mater. Sci. Eng. , 2 : 1101
   Web of Science ®Google Scholar
• Oliver , P.M. , Parker , S.C. , Egdell , R.G. and Jones , F.H. 1996 . "Computer simulation of the surface structures of WO 3" . J. Chem. Soc. Faraday Trans. , 92 : 2049
   Google Scholar
• de Leeuw , N.H. and Parker , S.C. 1998 . "Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite and vaterite: an atomistic approach" . J. Phys. Chem. B , 102 : 2914
   Web of Science ®Google Scholar
• de Leeuw , N.H. and Parker , S.C. 2000 . "Modeling absorption and segregation of magnesium and cadmium ions to calcite surfaces: introducing MgCO 3 and CdCO 3 potential models" . J. Chem. Phys. , 112 : 4326
   Web of Science ®Google Scholar
• Lide , D.R. 2000 . CRC Handbook of Chemistry and Physics , Boca Raton : CRC .
   Google Scholar
• de Leeuw , N.H. and Parker , S.C. 1998 . "Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential model for water" . Phys. Rev. B , 58 : 13901
   Web of Science ®Google Scholar
• de Leeuw , N.H. and Parker , S.C. 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
   Google Scholar
• de Leeuw , N.H. and Parker , S.C. 2000 . "Atomistic simulation of mineral surfaces" . Mol. Simul. , 24 : 71
   Web of Science ®Google Scholar
• Weast , R.C. and Astle , M.J. 1981 . CRC Handbook of Chemistry and Physics , Boca Raton : CRC .
   Google Scholar
• de Leeuw , N.H. , Redfern , S.E. and Parker , S.C. 1998 . Recent Research Developments in Physical Chemistry , Vol. 2 , 2 Trivandrum, , India : Transworld Research Network .
   Google Scholar
• de Leeuw , N.H. , Watson , G.W. and Parker , S.C. 1996 . "Atomistic simulation of adsorption of water on three-, four-and five-coordinated surface sites of magnesium oxide" . J. Chem. Soc. Faraday Trans. , 92 : 2081
   Google Scholar
• Shannon , R.D. 1976 . Acta Cryst. A , 32 : 751
   Web of Science ®Google Scholar
• Paquette , J. and Reeder , R.J. 1990 . "New type of compositional zoning in calcite: insights into crystal-growth mechanisms" . Geology , 18 : 1244
   Web of Science ®Google Scholar
• Paquette , J. and Reeder , R.J. 1995 . "Relationship between surface structure, growth mechanism and trace element incorporation in calcite" . Geochim. Cosmochim. Acta , 59 : 735
   Web of Science ®Google Scholar
• Reeder , R.J. 1996 . "Interaction of divalent cobalt, zinc, cadmium and barium with the calcite surface during layer growth" . Geochim. Cosmochim. Acta , 60 : 1543
   Web of Science ®Google Scholar