Computation of geometrical and electrostatic parameters for a cluster model of silica.
Collins-M; Demchuck-E; Holme-TA
Abstr Pap - Am Chem Soc 2001 Aug; 222(Part 2):U209
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.
Pulmonary-disorders; Pulmonary-function; Pulmonary-system-disorders; Respiratory-hypersensitivity; Respiratory-irritants; Respiratory-system-disorders; Silicon-compounds; Silicosis; Mathematical-models; Models; Analytical-processes; Analytical-models; Analytical-chemistry
Abstract; Conference/Symposia Proceedings
Abstracts of Papers - American Chemical Society