Computation of Geometrical and Electrostatic Parameters for a Cluster Model of Silica

Details

• Personal Author:
  Collins M ; Demchuck E ; Holme TA
• Description:
  Respiration of crystalline silica has long been recognized as a causative agent for silicosis, a form of pulmonary fibrosis. However, the exact etiology remains to be learned. As part of a larger study, silica is being considered from a computational perspective. Calculations of Si(OH)4' Si2O(OH)6' Si3O2 (OH)8', Si4O3(OH)10' Si5O4 (OH)12' and Si8O7 (OH)18 were performed with HF/6- 311+G(d,p), MP2/6-31G(d), and B3LYP/6-31G(d) methods. This poster will present structural and electronic parameters from these calculations. [Description provided by NIOSH]
• Subjects:
  Chemistry Chemistry, Analytic Irritants Lung Lung Diseases Occupational Health Respiratory Hypersensitivity Respiratory System Respiratory Tract Diseases Safety Silicon Compounds

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• Keywords:
  Analytical-chemistry Analytical-models Analytical-processes Mathematical-models Models Pulmonary-disorders Pulmonary-function Pulmonary-system-disorders Respiratory-hypersensitivity Respiratory-irritants Respiratory-system-disorders Silicon-compounds Silicosis

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• ISSN:
  0065-7727
• Document Type:
  Text
• Genre:
  Abstract or Summary ; Proceedings
• Place as Subject:
  OSHA Region 3 ; West Virginia
• CIO:
  National Institute for Occupational Safety and Health (NIOSH)
• Division:
  HELD - Health Effects Laboratory Division
• Topic:
  Workplace Safety & Health
• Location:
  North America
• Volume:
  222
• NIOSHTIC Number:
  nn:20033649
• Citation:
  Abstr Pap - Am Chem Soc 2001 Aug; 222(Pt 2):U209
• CAS Registry Number:
  Quartz (SiO2) (CAS RN 14808-60-7)
• Federal Fiscal Year:
  2001
• Peer Reviewed:
  False
• Part Number:
  2
• Source Full Name:
  Abstracts of Papers - American Chemical Society
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:c4f2f0694b304c8a6b6a3543a411c3745427ecbede5ca76bf256a90586b7fe021e262287bb97ecf60c28fcb4675e25f5a238dcd18a9d73acb05fb112cd922865
• Download URL:
  https://stacks.cdc.gov/view/cdc/189134/cdc_189134_DS1.pdf
• File Type:
  [PDF - 159.18 KB ]