Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica. Quantum-chemical modelling

被引：0
|
作者：
Nikitina, E
Khavryutchenko, V
Sheka, E
Barthel, H [1 ]
Weis, J
机构：
[1] Wacker Chem GmbH, Werk Burghausen, D-84480 Burghausen, Germany
[2] Russian Acad Sci, Inst Appl Mech, Moscow, Russia
[3] Joint Nucl Res Inst, Frank Lab Neutron Phys, Dubna, Russia
[4] Russian Peoples Friendship Univ, Moscow, Russia
来源：
COMPOSITE INTERFACES | 1999年 / 6卷 / 01期
关键词：
quantum-chemical modelling; semiempirical AM1 and PM3 approximations; polydimethylsiloxane oligomer adsorption; hydroxylated fumed silica; silylated fumed silica;
D O I：
暂无
中图分类号：
TB33 [复合材料];
学科分类号：
摘要：
To gain a better microscopic understanding of the intermolecular interactions between fumed silica particles and polydimethylsiloxane (PDMS) polymers, a quantum-chemical modelling in the framework of modified semiempirical AM1 and PM3 methods has been performed for a series of superclusters simulating fragments of the real particle surface interacting with five-member PDMS oligomers. Impacts of chemical composition and structural configuration of both substrates and oligomers on the adsorption of the latter has been studied.
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页码：3 / 17
页数：15
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