Reactive modeling of the initial stages of alkoxysilane polycondensation: effects of precursor molecule structure and solution composition
作者： Joshua D. Deetz , Roland Faller
DOI: 10.1039/C5SM00964B
关键词: Chemical structure 、 Polymer chemistry 、 Methyltrimethoxysilane 、 Condensation polymer 、 Alkoxy group 、 Chemistry 、 Molecule 、 Monomer 、 Siloxane 、 Silylation
摘要: Reactive molecular dynamics simulations were performed to study the polycondensation of alkoxysilane in solution with alcohol and water. The dynamic formation siloxane clusters rings was observed simulation time. Two mechanisms for growth siloxanes observed: monomer addition cluster–cluster aggregation. impacts chemical structure composition on rates hydrolysis condensation explored. different precursor monomers (tetramethoxysilane, trimethoxysilane, methyltrimethoxysilane, or tetraethoxysilane) modeled. steric bulk groups attached monomer, such as silyl alkoxy groups, found impact reaction rates. influence investigated by simulating multiple systems concentrations tetramethoxysilane, methanol, is used first time alkoxysilanes, creating opportunities future theoretical studies sol–gel process.
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