Simulation and Modeling of Aerogels Using Atomistic and Mesoscale Methods

Chapter
Part of the Advances in Sol-Gel Derived Materials and Technologies book series (Adv.Sol-Gel Deriv. Materials Technol.)

Abstract

Molecular modeling and simulation are now widely used in many areas of materials science. In this chapter, we consider the application of these techniques to developing a better understanding of the structure and properties of aerogels. Both atomistic simulations and “coarse-grained” models are reviewed, and the challenges and possible solutions facing this field are also discussed. We focus on silica aerogels, as the great majority of simulation work in this area has been directed at understanding these materials.

Keywords

Hydrolysis Zirconia Hydration Hydroxyl Lithium 

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Department of Materials Science and EngineeringUniversity of Texas at DallasRichardsonUSA

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