Development of an empirical force field for silica: Application to the quartz-water interface

Article Abstract:

New parameters for quartz, compatible with CHARMM empirical force field were developed to allow computational atomistic modeling of pathogenic processes of interaction of silica with biological systems. The newly developed force field was used to study interactions of water with two singular surfaces of alpha-quartz, properties monitored and analyzed included the variation of the density of water molecules, disruption of the water H-bond network upon adsorption and space-time correlations of water oxygen atoms.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Silica, Force and energy, Adsorption, Silicon dioxide, Atomic properties, Forces (Physics)

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A comparative study of unrelaxed surfaces on quartz and kaolinite, using the periodic density functional theory

Article Abstract:

Models of low-index unrelaxed surfaces of quartz and kaolinite are constructed to investigate surface properties of fractured silica particles using the periodic density functional theory calculations. The results are helpful for further characterization of the surface properties of mechanically comminuted respirable silica particulate and for reduction of occupational health hazards due to pulverized silica.

Chemical properties, Kaolinite

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Reconstruction of pristine and hydrolyzed quartz surfaces

Article Abstract:

Reconstruction of the most common pristine and hydrolyzed surfaces of quartz was investigated with periodic density functional theory calculations. The main features of reconstructed pristine quartz surfaces are also discussed which includes two-membered rings formed from bridged siloxy and silyl sites on all investigated surfaces.

Usage, Hydrolysis

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