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Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered Structures

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Handbook of Materials Modeling

Abstract

At the atomic scale, condensed matter displays a fascinating variety of structural transformation processes. Examples include phase transitions between ordered and/or disordered structures (crystal to crystal, liquid to crystal, amorphous to crystal, etc.), isomerization of nanoclusters, chemical reactions, protein conformational changes, and many other phenomena. In all these cases, it is necessary to find suitable distance metrics and collective variables in order to analyze atomistic simulations of transformations as well as to accelerate them with enhanced sampling techniques, yielding mechanisms and free-energy landscapes. In this context, the present chapter illustrates approaches stemming from the idea of watching transformations of matter as modifications of the adjacency matrix formed by interatomic connections. The resulting tools have a general formulation and can therefore be applied to a range of different processes in physics, chemistry, and nanoscience.

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Authors and Affiliations

  1. Muséum National d’Histoire Naturelle, UMR CNRS 7590, IRD, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, IMPMC, Sorbonne Université, Paris, France

    Fabio Pietrucci

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  1. Fabio Pietrucci
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Correspondence to Fabio Pietrucci .

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  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

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Pietrucci, F. (2020). Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered Structures. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_51

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