Research Update: Computational materials discovery in soft matter

APL Materials 4 (2016)

Bereau, Andrienko, Kremer




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.

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    doi = {10.1063/1.4943287},
    url = {},
    year = 2016,
    month = {mar},
    publisher = {{AIP} Publishing},
    volume = {4},
    number = {5},
    author = {Tristan Bereau and Denis Andrienko and Kurt Kremer},
    title = {Research Update: Computational materials discovery in soft matter},
    journal = {{APL} Materials}
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