title: Simulations of calcite crystallization on self-assembled monolayers.
abstract: This paper presents simulations of calcium carbonate ordering in contact with self-assembled monolayers. The calculations use potential-based molecular dynamics to model the crystallization of calcium carbonate to calcite expressing both the (00.1) and (01.2) surfaces. The effect of monolayer properties: ionization; epitaxial matching; charge density; and headgroup orientation on the crystallization process are examined in detail. The results demonstrate that highly charged surfaces are vital to stimulate ordering and crystallization. Template directed crystallization requires charge epitaxy between both the crystal surface and the monolayer. The orientation of the headgroup appears to make no contribution to the selection of the crystal surface.
authors.affiliation: Department of Engineering Materials, University of Sheffield, Sir Robert Hadfield Building, Mappin Street, Sheffield, S1 3JD, U.K. c.l.freeman@sheffield.ac.uk
authors.forename: Colin L
authors.initials: CL
authors.lastname: Freeman
authors.forename: John H
authors.initials: JH
authors.lastname: Harding
authors.forename: Dorothy M
authors.initials: DM
authors.lastname: Duffy
mesh_terms: D002119:Calcium Carbonate / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D006863:Hydrogen-Ion Concentration; D007477:Ions; D015233:Models, Statistical; D008968:Molecular Conformation; D015394:Molecular Structure; D053758:Nanoparticles / Q000737:chemistry; D036103:Nanotechnology / Q000379:methods; D010316:Particle Size; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties; D013997:Time Factors
chemical_list: D007477:Ions; D012997:Solvents; D002119:Calcium Carbonate