Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3

Pavese, Alessandro; Catti, M.; Parker, S. C.; Wall, A.

doi:10.1007/bf00202303

Cited by 178 publications

(189 citation statements)

References 9 publications

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“…Neutral octahedral {001} surface of kaolinite was used, as well. To model calcite surfaces, rigid ion model of a force field presented by Pavese et al (1992Pavese et al ( , 1996 was employed. The CLAYFF force field (Cygan et al 2004) was adopted to define all bonded and non-bonded interaction parameters of kaolinite surface.…”

Section: Methodsmentioning

confidence: 99%

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

Fazelabdolabadi¹,

Alizadeh-Mojarad

2017

Appl Nanosci

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A set of molecular dynamics simulations was conducted, as the first comparative study of the adsorption behavior of liquid hydrocarbon/acid gases/water molecules over f10 14g calcite surface and {001} octahedral kaolinite surface in nanoconfined slit. According to atomic z-density profiles, hydrocarbon molecules have higher tendency towards the f10 14g calcite surface than the {001} octahedral kaolinite surface. In addition, water molecules form stronger adsorption layer over calcite surface than kaolinite. In contrast, acid gas molecules have higher tendency towards kaolinite surface than calcite. This behavior was spotted within nanometer-sized slit pores. The results also point to reduction in self-diffusion coefficient of molecules with strong adsorption over mineral surfaces in nano-confined environment.

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Section: Methodsmentioning

confidence: 99%

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

Fazelabdolabadi¹,

Alizadeh-Mojarad

2017

Appl Nanosci

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“…The forcefield description of OC-17 was that of the general united atom AM-BER model 21 * and the structure was taken from ref. 14 , while the calcium carbonate was described with the rigid ion nonpolarisable potentials of Pavese et al 22,23 and the water was modelled as TIP3P 24 . Newer forcefields have been developed for modelling calcium carbonate e.g.…”

Section: Methodsmentioning

confidence: 99%

How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate

Freeman

Harding

Quigley

et al. 2015

Phys. Chem. Chem. Phys.

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Atomistic molecular dynamics simulations of dehydrated amorphous calcium carbonate interacting with the protein Ovocleidin-17 are presented. These simulations demonstrate that the amorphisation of the calcium carbonate surface removes water structure from the surface. This reduction of structure allows the protein to bind with many residues, unlike on crystalline surfaces where binding is strongest when only a few residues are attached to the surface. Basic residues are observed to dominate the binding interactions. The implications for protein control over crystallisation are discussed.

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“…In this model the oxygen is split into two particles attached to each other by a harmonic spring potential and carrying together the overall charge of the ion. Pavese et al first derived the calcite potential parameters used in this study [30][31] which have since been successfully applied to the accurate representations of calcite surfaces [32][33][34][35][36][37]. These potentials were used to construct flat and stepped surfaces starting from the crystallographic calcite unit-cell using the computer code METADISE [38].…”

Section: Methodsmentioning

confidence: 99%

Growth modification of seeded calcite using carboxylic acids: Atomistic simulations

Aschauer

Spagnoli

Bowen

et al. 2010

Journal of Colloid and Interface Science

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a b s t r a c tMolecular dynamics simulations were used to investigate possible explanations for experimentally observed differences in the growth modification of calcite particles by two organic additives, polyacrylic acid (PAA) and polyaspartic acid (p-ASP). The more rigid backbone of p-ASP was found to inhibit the formation of stable complexes with counter-ions in solution, resulting in a higher availability of p-ASP compared to PAA for surface adsorption. Furthermore the presence of nitrogen on the p-ASP backbone yields favorable electrostatic interactions with the surface, resulting in negative adsorption energies, in an upright (brush conformation). This leads to a more rapid binding and longer residence times at calcite surfaces compared to PAA, which adsorbed in a flat (pancake) configuration with positive adsorption energies. The PAA adsorption occurring despite this positive energy difference can be attributed to the disruption of the ordered water layer seen in the simulations and hence a significant entropic contribution to the adsorption free energy. These findings help explain the stronger inhibiting effect on calcite growth observed by p-ASP compared to PAA and can be used as guidelines in the design of additives leading to even more marked growth modifying effects.

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Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3

Cited by 178 publications

References 9 publications

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate

Growth modification of seeded calcite using carboxylic acids: Atomistic simulations

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