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Atomistic Simulation of Sol–Gel-Derived Hybrid Materials

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Handbook of Sol-Gel Science and Technology

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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.

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Acknowledgements

We thank the State of Lower Saxony for general support of this work. T.S.A. and M.D. are grateful for fellowships obtained within the framework of the Graduate Program MARIO, also funded by the State of Lower Saxony. This work benefited from the cooperation within the research initiative Biofabrication for NIFE, funded by the Volkswagenstiftung and the State of Lower Saxony.

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  1. Institut für Anorganische Chemie, Leibniz Universität Hannover, Callinstraße 9, 30167, Hannover, Germany

    Thomas S. Asche, Mirja Duderstaedt, Peter Behrens & Andreas M. Schneider

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  1. Thomas S. Asche
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  2. Mirja Duderstaedt
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  3. Peter Behrens
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  4. Andreas M. Schneider
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Correspondence to Andreas M. Schneider .

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  1. Rutgers University, Piscataway, New Jersey, USA

    Lisa Klein

  2. Madrid, Spain

    Mario Aparicio

  3. City University of New York, New York, USA

    Andrei Jitianu

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Asche, T.S., Duderstaedt, M., Behrens, P., Schneider, A.M. (2016). Atomistic Simulation of Sol–Gel-Derived Hybrid Materials. In: Klein, L., Aparicio, M., Jitianu, A. (eds) Handbook of Sol-Gel Science and Technology. Springer, Cham. https://doi.org/10.1007/978-3-319-19454-7_109-1

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