Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica

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 AM I 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. © VSP 1998.

Authors
Nikitina E. 1 , Khavryutchenko V.2, 3 , Sheka E. 4 , Barthel H.5 , Weis J.5
Number of issue
1
Language
English
Pages
3-17
Status
Published
Volume
6
Year
1999
Organizations
  • 1 Institute of Applied Mechanics, Russian Academy of Sciences, Moscow, Russian Federation
  • 2 Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, Dubna, Russian Federation
  • 3 On the leave from the Institute of Surface Chemistry, National Academy of Sciences of Ukraine, Kiev, Ukraine
  • 4 Russian Peoples’ Friendship University, Moscow, Russian Federation
  • 5 Wacker-Chemie GmbH, Werk Burghausen, D-84480, Burghausen, Germany
Keywords
Hydroxylated fumed silica; Polydimethylsiloxane oligomer adsorption; Quantum-chemical modelling; Semiempirical AM 1 and PM3 approximations; Silylated fumed silica
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/612/