Living Reference Work Entry

Handbook of Sol-Gel Science and Technology

pp 1-34

Date: Latest Version

Atomistic Simulation of Sol–Gel-Derived Hybrid Materials

  • Thomas S. AscheAffiliated withInstitut für Anorganische Chemie, Leibniz Universität Hannover
  • , Mirja DuderstaedtAffiliated withInstitut für Anorganische Chemie, Leibniz Universität Hannover
  • , Peter BehrensAffiliated withInstitut für Anorganische Chemie, Leibniz Universität Hannover
  • , Andreas M. SchneiderAffiliated withInstitut für Anorganische Chemie, Leibniz Universität Hannover Email author 

Abstract

The amorphous nature and complex structure of sol–gel-derived hybrid materials often prohibit an experimental determination of the underlying atomistic and molecular structures in detail. Atomistic modeling methods provide an insight into these structures and are an effective tool for a better understanding of material behavior in general.

This chapter gives a short introduction to sophisticated hybrid polymers and different modeling approaches for these materials. As classical force field simulations are the method of choice for most problems, different methods to validate the results of this type of calculations are presented. Three hybrid polymer systems of different complexity are presented as model systems in detail. A generalized step-by-step simulation scheme is provided which can be applied to similar sol–gel-derived hybrid materials or polymers.