Molecular models of a hydrated calcite mineral surface

Competitive adsorption of arsenate and phosphate onto calcite; experimental results and modeling with CCM and CD-MUSIC

“…This is in accordance with spectroscopic studies and simulations of the calcite-water interface (e.g. Fenter et al, 2000;Geissbü hler et al, 2004;Perry et al, 2007;Raiteri et al, 2010) which indicate a highly structured layer of water to be located at the calcite water interface. This water layer is situated at a distance of 2-2.3 Å above the Ca atoms, which implies a capacitance, C 1 , below 2 F/m 2 .…”

Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations

“…The average O w − O w distance in our bulk water is 2.975 Å, which is very close to the experimental value of 2.976 Å obtained from microwave spectroscopy [27]. The number of H-bonds obtained for the core-shell model bulk water (3.8) compares well with the average number of H-bonds obtained from simulations of water using ab initio forces (n HB = 3.3 to 3.8 depending on the type of theory) or other water [16,18] 2.4 < ML Classical MD simulation [29] 2.55 ML Classical MD simulation [30] 2.45 ML Classical MD simulation [31] 2.2 LW Classical MD simulation [32] 2.2 LW Classical MD simulation [33] 2.3 LW Classical MD simulation [34] 2.0 LW Classical MD simulation [35] ∼ 2.3 LW ab initio simulation [36] 2.46 < ML ab initio simulation [37] 2.47 (face) 1…”

Thickness and structure of the water film deposited from vapour on calcite surfaces

“…Bulk water interaction with the calcite surface has been the subject of a number of theoretical studies (such as de Leeuw and Parker, 1997;Cooper and de Leeuw, 2002;Geissbü hler et al, 2004;Fenter and Sturchio, 2005;Spagnoli et al, 2006;Perry et al, 2007;Yang et al, 2008; and many others). All modelling indicates that the first one or two water layers are structured by the mineral surface.…”