Intermolecular Interactions of Polydimethylsiloxane Oligomers with Hydroxylated and Silylated Fumed Silica: Quantum Chemical Modeling

To gain a better understanding of the microscopic intermolecular interactions between hmed silica particles and polydimethylsiloxane (PDMS) polymers, a quantum-chemical modelling in the framework of modified semiempirical AM 1 and PM3 methods has been performed for a series of superclusters simulating fragments of a real particle surface interacting with five-membered PDMS oligomers. Impacts of chemical composition and structural configuration of both substrates and oligomers on the adsorption of the latter has been studied. © 2008 VCH Verlagsgesellschaft mbH. All rights reserved.

Authors
Nikitina E. 1 , Khavryutchenko V.2 , Sheka E. 3 , Barthel H.4, 5 , Weis J.4, 5, 6
Publisher
Wiley
Language
English
Pages
745-762
Status
Published
Year
2008
Organizations
  • 1 Institute of Applied Mechanics, Russian Academy of Sciences, Leninsky Prospekt, 31A, Moscow, 117334, Russian Federation
  • 2 Institute of Surface Chemistiy, National Academy of Sciences of Ukraine, Kiev, 252028, Ukraine
  • 3 Russian People's Friendship University, General Physics Department, ul. Ordjonikidze, 3, Moscow, Russian Federation
  • 4 Wacker-Chemie GmbH, Werk Burghausen, Burghausen, D-84480, Germany
  • 5 Wacker-Chemie GmbH, Geschäftsbereich S, Werk Burghausen, Johannes-Heß-Str. 24, Burghausen, D-84489, Germany
  • 6 Consortium of Electrochemical Industry GmbH, Zielstattstraße 20, Munich, 81379, Germany
Keywords
Hydroxylated Fumed Silica; Polydimethylsiloxane Oligomer Adsorption; Quantum-Chemical Modeling; Semiempirical AM1 and PM3 Approxmations; 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/3094/