Research Update: Computational materials discovery in soft matter
APL Materials 4 (2016)
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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@article{Bereau_2016,
doi = {10.1063/1.4943287},
url = {https://doi.org/10.1063%2F1.4943287},
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}
}