Molecular Simulation, Volume 28, Issue 6-7 (2002)

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Molecular Simulation, Volume 28, Issue 6-7 (2002)

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Miscellany

Calcite and related materials: Growth and dissolution
N.H. de Leeuw, D.M. Heyes & J.H. Harding
Pages: 473-474
Published online: 26 Oct 2010
CitationforCalcite and related materials: Growth and dissolution | PDF (30.8 KB)
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Original Articles

Article
Atomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion
Randall T. Cygan, Kate Wright, Diana K. Fisler, Julian D. Gale & Ben Slater
Pages: 475-495
Published online: 26 Oct 2010
AbstractforAtomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion | References | PDF (347 KB)
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Article
Where the bulk terminates: Experimental evidence for restructuring, chemibonded OH − and H + , adsorbed water and hydrocarbons on calcite surfaces
S.L.S. Stipp
Pages: 497-516
Published online: 26 Oct 2010
AbstractforWhere the bulk terminates: Experimental evidence for restructuring, chemibonded OH − and H + , adsorbed water and hydrocarbons on calcite surfaces | References | PDF (536.4 KB)
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Article
Molecular modelling studies of calcium carbonate and its nanoparticles
C.A. Bearchell & D.M. Heyes
Pages: 517-538
Published online: 26 Oct 2010
AbstractforMolecular modelling studies of calcium carbonate and its nanoparticles | References | PDF (602.6 KB)
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Article
Adsorption of methanoic acid onto the low-index surfaces of calcite and aragonite
T.G. Cooper & N.H. de Leeuw
Pages: 539-556
Published online: 26 Oct 2010
AbstractforAdsorption of methanoic acid onto the low-index surfaces of calcite and aragonite | References | PDF (489.7 KB)
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Article
Hydrous calcium magnesium carbonate, a possible precursor to the formation of sedimentary dolomite
Ian J. Kelleher & Simon A.T. Redfern
Pages: 557-572
Published online: 26 Oct 2010
AbstractforHydrous calcium magnesium carbonate, a possible precursor to the formation of sedimentary dolomite | References | PDF (481 KB)
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Article
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
N.H. de Leeuw, J.H. Harding & S.C. Parker
Pages: 573-589
Published online: 26 Oct 2010
AbstractforMolecular 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 | PDF (315.9 KB)
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Article
Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite
Sonia A. Ojo, B. Slater & C.R.A. Catlow
Pages: 591-606
Published online: 26 Oct 2010
AbstractforComputer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite | References | PDF (319.9 KB)
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Article
Selective attachment of monovalent background electrolyte ions and growth inhibitors to polar steps on sulfates as studied by molecular simulations and AFM observations
Udo Becker, Peter Risthaus, Dirk Bosbach & Andrew Putnis
Pages: 607-632
Published online: 26 Oct 2010
AbstractforSelective attachment of monovalent background electrolyte ions and growth inhibitors to polar steps on sulfates as studied by molecular simulations and AFM observations | References | PDF (1.1 MB)
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Article
Calcium hydration on montmorillonite clay surfaces studied by Monte Carlo simulation
Jeffery A. Greathouse & Erik W. Storm
Pages: 633-647
Published online: 26 Oct 2010
AbstractforCalcium hydration on montmorillonite clay surfaces studied by Monte Carlo simulation | References | PDF (312.8 KB)
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Article
Modelling of hydrated Ca-rich zeolites
Dewi W. Lewis, A. Rabdel Ruiz-Salvador, Neyvis Almora-Barrios, Ariel Gómez & Manisha Mistry
Pages: 649-661
Published online: 26 Oct 2010
AbstractforModelling of hydrated Ca-rich zeolites | References | PDF (216.3 KB)
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Article
OH frequency calculations for the hydroxylated MgO(001) surface
Maria Alfredsson & Kersti Hermansson
Pages: 663-681
Published online: 26 Oct 2010
AbstractforOH frequency calculations for the hydroxylated MgO(001) surface | References | PDF (400 KB)
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Article
Modelling oxide thin films
Dean C. Sayle, C. Richard A. Catlow, Nicu Dulamita, Matthew J.F. Healy, S. Andrada Maicaneanu, Ben Slater & Graeme W. Watson
Pages: 683-725
Published online: 26 Oct 2010
AbstractforModelling oxide thin films | References | PDF (1.7 MB)
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