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

Development of an empirical force field for silica. Application to the quartz-water interface. Research Abstract Details 

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

Pedro E M Lopes,Vladimir Murashov,Mouhsine Tazi,Eugene Demchuk,Alexander D Mackerell,

Interactions of pulverized crystalline silica with biological systems, including the lungs, cause cell damage, inflammation, and apoptosis. To allow computational atomistic modeling of these pathogenic processes, including interactions between silica surfaces and biological molecules, new parameters for quartz, compatible with the CHARMM empirical force field were developed. Parameters were optimized to reproduce the experimental geometry of alpha-quartz, ab initio vibrational spectra, and interactions between model compounds and water. The newly developed force field was used to study interactions of water with two singular surfaces of alpha-quartz, (011) and (100). Properties monitored and analyzed include the variation of the density of water molecules in the plane perpendicular to the surface, disruption of the water H-bond network upon adsorption, and space-time correlations of water oxygen atoms in terms of Van Hove self-correlation functions. The vibrational density of states spectra of water in confined compartments were also computed and compared with experimental neutron-scattering results. Both the attenuation and shifting to higher frequencies of the hindered translational peaks upon confinement are clearly reproduced by the model. However, an upshift of librational peaks under the conditions of model confinement still remains underrepresented at the current empirical level.

Development of an empirical force field for silica. Application to the quartz-water interface. Publishing Authors By Initials

PE Lopes,V Murashov,M Tazi,E Demchuk,AD Mackerell,

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

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The journal of physical chemistry. B

VOLUME: 110

Page Numbers: 2782-92

Journal Abbreviation:

ISSN: 1520-6106

DAY: 16

MONTH: Feb

YEAR: 2006

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

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LANGUAGE: eng

NlmUniqueID: 101157530

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

KEYWORDS: Water

MESH TERMS: chemistry

Chemical & Substance for Abstract: Development of an empirical force field for silica. Application to the quartz-water interface. Information

Substance Name: Water

Registry Number: 7732-18-5

Grant and Affiliation Information for Development of an empirical force field for silica. Application to the quartz-water interface.

AFFILIATION: National Institute for Occupational Safety and Health, Morgantown, West Virginia 26505, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: R01 GM051501-11

ACRONYM: GM

MEDLINETA: J Phys Chem B

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