Development of an Empirical Force Field for Silica. Application to the Quartz-Water Interface

Details

• Personal Author:
  Demchuk, Eugene ; Lopes PEM ; MacKerell AD ; Murashov V ; Tazi M ; Demchuk, Eugene ; Lopes PEM ; MacKerell AD ; Murashov V ; Tazi M
• Description:
  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. [Description provided by NIOSH]
• Subjects:
  Aluminum Silicates Dust Occupational Health Quartz Safety Silicon Dioxide
• Keywords:
  Biological-systems Cell-damage Models Quartz-dust Silica-dusts Silicates
• ISSN:
  1520-6106
• Document Type:
  Text
• Genre:
  Journal Article ; Journal Article
• Place as Subject:
  Georgia ; Maryland ; OSHA Region 3 ; OSHA Region 4 ; West Virginia
• CIO:
  National Institute for Occupational Safety and Health (NIOSH) ; National Institute for Occupational Safety and Health (NIOSH)
• Division:
  OD - Office of the Director ; OD - Office of the Director
• Topic:
  Workplace Safety & Health ; Workplace Safety & Health
• Location:
  North America ; North America
• Volume:
  110
• Issue:
  6
• NIOSHTIC Number:
  nn:20029684
• Citation:
  J Phys Chem B Condens Mater Surf Interfaces Biophys 2006 Feb; 110(6):2782-2792
• Contact Point Address:
  Division of Toxicology and Environmental Medicine, Agency for Toxic Substances and Disease Registry (ATSDR/CDC), 1600 Clifton Road NE, F-32, Atlanta, Georgia 30333
• CAS Registry Number:
  Quartz (SiO2) (CAS RN 14808-60-7) ; Quartz (SiO2) (CAS RN 14808-60-7)
• Federal Fiscal Year:
  2006
• Peer Reviewed:
  True
• Source Full Name:
  The Journal of Physical Chemistry, Part B. Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:dd670b07591e7dc83e289f69b6abee0d2146e1621fd36c711c82210683f1addb91267a6de4a1395c6756cda7786c90537ceb064b2161728a6a4fd7f287f780d2
• Download URL:
  https://stacks.cdc.gov/view/cdc/190613/cdc_190613_DS1.pdf
• File Type:
  [PDF - 1000.52 KB ]