A molecular dynamics study of the thermodynamic properties of calcium apatites. 1. Hexagonal phases

Article Abstract:

Structural and thermodynamic properties of crystal hexagonal calcium apatities were investigated using an all-atom Born-Huggins-Mayer potential by a molecular dynamics technique. The accuracy of the model at room temperature and atmospheric pressure was checked against crystal structural data, with maximum deviations of ca. 4% for the haloapatites and 8% for hydroxyapatite.

Analysis, Molecular dynamics, Apatite, Apatites, Structure

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Ordered overlayers of Ca on TiO2(110)-1x1

Article Abstract:

Scanning tunneling microscopy and low-energy electron diffraction are used to examine the structure of ordered adlayers of Ca on TiO2(110)-1x1 formed by metal vapor deposition. A comparison is made with structures formed by segregation of Ca from the bulk, with similar structures being found for the two preparation methods below a monolayer coverage.

Titanium dioxide, Scanning tunneling microscopy, Electron diffraction

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Hydrophobic attraction as revealed by AFM force measurements and molecular dynamics simulations

Article Abstract:

Spherical calcium dioleate particles were used as AFM (atomic force microscope) probes to measure interaction forces of the collector colloid with calcite and fluorite surfaces. The AFM force between the calcium dioleate sphere and the mineral surfaces does not agree with the Derjaquin-Landau-Verwet-Overbeek (DLVO) prediction.

Optical properties, Atomic force microscopy, Fluorine compounds

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