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Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical Properties

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Handbook of Materials Modeling

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Abstract

Samuel S. Kistler showed that extremely porous silica aerogels can be made from supercritical drying of wet gels. This work, along with subsequent experimental and simulation studies, eventually led to the commercialization of silica aerogels in numerous engineering applications, especially for thermal insulation in aerospace and civil engineering applications. Rapid progress in the synthesis of silica aerogels provided great impetus for characterizing and optimizing their molecular structures. This created significant numerical challenges in understanding their structure-property-function relationship at several hierarchies of length scales. Both fully atomistic and coarse-grained molecular dynamics modeling and simulations have been extensively developed to tackle these challenges. We reviewed the development of new empirical molecular dynamics forcefields, novel methods of generating aerogels’ percolated backbones, and compelling algorithms for characterizing their structural, mechanical, and thermal properties that have resulted in unprecedented insights into silica aerogels. These developments will drive the eventual creation of a comprehensive set of multiscale modeling platforms, which can minimize the trials and errors during experimental synthesis and even bring silica aerogels into the fold of the materials-by-design paradigm.

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Authors and Affiliations

  1. Department of Biomedical Engineering, Tufts University, Medford, MA, USA

    **gjie Yeo

  2. Laboratory for Atomistic and Molecular Mechanics (LAMM)/Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    **gjie Yeo

  3. Institute of High Performance Computing, Agency for Science, Technology and Research (A*STAR), Singapore, Singapore

    **gjie Yeo

  4. International Center for Applied Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, **’an Jiaotong University, **’an, China

    Zishun Liu

  5. School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore, Singapore

    Teng Yong Ng

Authors
  1. **gjie Yeo
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  2. Zishun Liu
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  3. Teng Yong Ng
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Correspondence to **gjie Yeo .

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Editors and Affiliations

  1. Institute of Physics, Swiss Federal Institute of Technology – Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science and Engineering, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

Section Editor information

  1. Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Markus J. Buehler

  2. Massachusetts Institute of Technology, Cambridge, MA, USA

    Francisco Martin-Martinez

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Yeo, J., Liu, Z., Ng, T.Y. (2020). Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical Properties. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44680-6_83

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