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American Institute of Physics, APL Materials, 5(4), p. 053101, 2016

DOI: 10.1063/1.4943287

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Research Update: Computational materials discovery in soft matter

Journal article published in 2016 by Tristan Bereau ORCID, Denis Andrienko, Kurt Kremer
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Soft matter embodies a wide range of materials, which all share the common characteristics of weak interaction energies determining their supramolecular structure. This complicates structure-property predictions and hampers the direct application of data-driven approaches to their modeling. We present several aspects in which these methods play a role in designing soft-matter materials: drug design as well as information-driven computer simulations, e.g., histogram reweighting. We also discuss recent examples of rational design of soft-matter materials fostered by physical insight and assisted by data-driven approaches. We foresee the combination of data-driven and physical approaches a promising strategy to move the field forward.