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

Molecular dynamics simulations were used to model the incorporation of magnesium, cadmium and strontium ions at two stepped (10 1 4) surfaces of the calcium carbonate polymorph calcite. The potential model used in the simulations was derived to reproduce experimental enthalpies of CaCO 3 , MgCO 3 , CdCO 3 and SrCO 3 formation and dissolution and the effect of solvent was modelled by the addition of a layer of water molecules. From the calculated energies we expect that, in a solution containing all four cations, MgCO 3 and SrCO 3 grow onto the calcite steps in preference to CdCO 3 and especially CaCO 3 . Growth of complete rows of MgCO 3 and CdCO 3 occurs at either step edge, while growth of a row of SrCO 3 at the acute edge releases a large amount of energy ( m 420 kJ mol m 1 ), which should, therefore, be the preferential step for incorporation of complete SrCO 3 edges.

[1]  S. C. Parker,et al.  Atomistic Simulation of Mineral Surfaces , 2000 .

[2]  S. C. Parker,et al.  Modeling absorption and segregation of magnesium and cadmium ions to calcite surfaces: Introducing MgCO3 and CdCO3 potential models , 2000 .

[3]  S. C. Parker,et al.  Molecular dynamics simulation of crystal dissolution from calcite steps , 1999 .

[4]  Stephen C. Parker,et al.  Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water , 1998 .

[5]  R. Reeder,et al.  Growth-step-selective incorporation of boron on the calcite surface , 1998 .

[6]  J. Thomson,et al.  Calcite dissolution accompanying early diagenesis in turbiditic deep ocean sediments , 1998 .

[7]  S. C. Parker,et al.  Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach , 1998 .

[8]  P. Zuddas,et al.  Kinetics of Calcite Precipitation from Seawater: II. The Influence of the Ionic Strength , 1998 .

[9]  D. Suarez,et al.  Kinetics and Mechanisms of Precipitation of Calcite as Affected by PCO2 and Organic Ligands at 25°C , 1998 .

[10]  R. Reeder,et al.  Ion microprobe study of oxygen isotopic compositions of structurally nonequivalent growth surfaces on synthetic calcite , 1997 .

[11]  S. Ringer,et al.  Precipitation kinetics of calcite in the system CaCO3H2OC02: The conversion to CO2 by the slow process H++HCO3− → CO2+H2O as a rate limiting step , 1997 .

[12]  Zaihua Liu,et al.  Dissolution kinetics of calcium carbonate minerals in H2OCO2 solutions in turbulent flow: The role of the diffusion boundary layer and the slow reaction H2O + CO2 → H+ + HCO3− , 1997 .

[13]  S. Brantley,et al.  Inhibition of calcite crystal growth by Mg2+ at 100°C and 100 bars: Influence of growth regime , 1997 .

[14]  D. Baer,et al.  Anisotropic dissolution at the CaCO3(101̄4)—water interface , 1997 .

[15]  J. P. Lafemina,et al.  Kinetic Monte Carlo investigation of pit formation at the CaCO3(101̄4) surface-water interface , 1997 .

[16]  J. Amonette,et al.  Dissolution kinetics at the calcite-water interface , 1996 .

[17]  J. Dickinson,et al.  Tribological Enhancement of CaCO3 Dissolution during Scanning Force Microscopy , 1996 .

[18]  Donald L. Suarez,et al.  Calcite nucleation and precipitation kinetics as affected by dissolved organic matter at 25°C and pH > 7.5 , 1996 .

[19]  S. Bhatia,et al.  Formation and aggregation of polymorphs in continuous precipitation. 1. Mathematical modeling , 1996 .

[20]  S. Bhatia,et al.  Formation and Aggregation of Polymorphs in Continuous Precipitation. 2. Kinetics of CaCO3 Precipitation , 1996 .

[21]  R. Reeder.  Interaction of divalent cobalt, zinc, cadmium, and barium with the calcite surface during layer growth , 1996 .

[22]  M. Engelhard,et al.  Structure of the cleaved CaCO3(101̄4) surface in an aqueous environment , 1996 .

[23]  S. C. Parker,et al.  Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3 , 1996 .

[24]  R. Reeder,et al.  Relationship between surface structure, growth mechanism, and trace element incorporation in calcite , 1995 .

[25]  M. Gillan,et al.  The melting of MgO studied by molecular dynamics simulation , 1994 .

[26]  S. Bhatia,et al.  Steady-State Transitions and Polymorph Transformations in Continuous Precipitation of Calcium Carbonate , 1994 .

[27]  R. Compton,et al.  The Inhibition of Calcite Dissolution/Precipitation: Mg2+ Cations , 1994 .

[28]  S. Goñi,et al.  Increase of acid-surface reactivity through water molecules adsorption process: V2O5-CaCO3 behaviour , 1993 .

[29]  G. Binnig,et al.  True Atomic Resolution by Atomic Force Microscopy Through Repulsive and Attractive Forces , 1993, Science.

[30]  J. Katz,et al.  Calcite growth inhibition by iron , 1993 .

[31]  M. Gillan,et al.  Shell-model molecular dynamics simulation of superionic conduction in CaF2 , 1993 .

[32]  D Fincham,et al.  Shell model simulations by adiabatic dynamics , 1993 .

[33]  P. Dove,et al.  Calcite precipitation mechanisms and inhibition by orthophosphate: In situ observations by Scanning Force Microscopy , 1993 .

[34]  D. Cicerone,et al.  Electrokinetic properties of the calcite/water interface in the presence of magnesium and organic matter , 1992 .

[35]  D. L. Blanchard,et al.  The interactions of Co, Mn and water with calcite surfaces , 1992 .

[36]  S. Brantley,et al.  The role of dislocations and surface morphology in calcite dissolution , 1992 .

[37]  M. Hochella,et al.  Structure and bonding environments at the calcite surface as observed with X-ray photoelectron spectroscopy (XPS) and low energy electron diffraction (LEED) , 1991 .

[38]  R. Reeder,et al.  New type of compositional zoning in calcite: Insights into crystal-growth mechanisms , 1990 .

[39]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[40]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[41]  R. D. Shannon.  Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides , 1976 .

[42]  L. Verlet.  Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .

[43]  A. W. Overhauser,et al.  Theory of the Dielectric Constants of Alkali Halide Crystals , 1958 .

[44]  A. Rohl,et al.  Incorporation of growth-inhibiting diphosphonates into steps on the calcite cleavage plane surface , 1998 .

[45]  S. C. Parker,et al.  Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces , 1997 .

[46]  S. C. Parker,et al.  Computer simulation of the surface structures of WO3 , 1996 .

[47]  Stanko Popović,et al.  Effect of divalent cations on the formation and structure of calcium carbonate polymorphs , 1996 .

[48]  S. C. Parker,et al.  Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide , 1996 .

[49]  J. Fischer,et al.  Electron paramagnetic resonance (EPR) study of Cu2+ and Mn2+ ions interacting as probes with calcium carbonate during the transformation of vaterite into cubic calcite , 1996 .

[50]  D. Beruto,et al.  Calcite and aragonite formation from aqueous calcium hydrogencarbonate solutions: effect of induced electromagnetic field on the activity of CaCO3 nuclei precursors , 1993 .

[51]  P. Hansma,et al.  Step dynamics and spiral growth on calcite , 1993 .

[52]  S. Mann,et al.  Influence of low-molecular-weight and macromolecular organic additives on the morphology of calcium carbonate , 1993 .

[53]  S. C. Parker,et al.  Computer modelling of inorganic solids and surfaces , 1993 .

[54]  P. Hansma,et al.  Atomic force microscope: a new tool for imaging crystal growth processes , 1993 .

[55]  C. Romanek,et al.  Carbon isotopic fractionation in synthetic aragonite and calcite: Effects of temperature and precipitation rate , 1992 .

[56]  S. C. Parker,et al.  Computer Simulation of Surface Segregation , 1992 .

[57]  W. M. Haynes.  CRC Handbook of Chemistry and Physics , 1990 .

[58]  S. Mann,et al.  Selective stabilization of the (001) face of calcite in the presence of lithium , 1990 .

[59]  Toshio Suzuki,et al.  Adsorption of phosphate on calcite , 1986 .

[60]  R. C. Weast.  CRC Handbook of Chemistry and Physics , 1973 .

[61]  R. Howie,et al.  An Introduction to the Rock-Forming Minerals , 1966 .

[62]  M. Born,et al.  Dynamical Theory of Crystal Lattices , 1954 .