Water at the interface modified silica filler-polydimethylsiloxane: quantum-chemical modelling

Intermolecular interactions determine the reinforcement of polydimethylsiloxane (PDMS) elastomers by fumed silica, and a water interlayer on the fumed silica/PDMS interface may act as a lubricant, decreasing the interaction energy and promoting the PDMS molecule motion over the tiller surface. A quantum-chemical (QCh) modelling has been performed to study a microscopic aspect of water impact on the intermolecular interactions in the system. The results obtained for a series of superclusters simulating fragments of the real silica filler surface, both hydroxylated and silylated, interacting with five-member PDMS oligomer in presence of individual water molecules and of a 'water drop'. of several H-bonded water molecules, are in good agreement with results from IGC adsorption experiments.

Authors
Nikitina E. , Barthel H. , Khavryutchenko V. , Sheka E.
Number of issue
3-4
Language
English
Pages
291-306
Status
Published
Volume
8
Year
2001
Keywords
quantum-chemical modelling; semiempirical methods; hydroxylated silica; silylated silica; polydimethylsiloxane; water adsorption
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/9019/
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