Pereira, JCG; Catlow, CRA; Price, GD; (1998) Silica condensation reaction: an ab initio study. CHEM COMMUN (13) 1387 - 1388.
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Ab initio techniques are used to investigate the mechanisms and energetics of condensation of two Si(OH)(4) monomers in a simulated hydrated environment; the calculated activation energies accord well with those measured for silica condensation in sol-gel systems.
|Title:||Silica condensation reaction: an ab initio study|
|Keywords:||DENSITY-FUNCTIONAL CALCULATIONS, POLYMERIZATION, MOLECULES|
|UCL classification:||UCL > VP Research|
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