期刊
MOLECULAR PHYSICS
卷 117, 期 23-24, 页码 3968-3980出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2019.1680886
关键词
Digital alchemy; materials design; inverse design; self-assembly; molecular dynamics
资金
- National Science Foundation, Division of Materials Research under Computational and Data-Enabled Science and Engineering (CDSE) Award [DMR 1409620, DMR 1808342]
- Simons Foundation [256297]
We present a molecular dynamics (MD) implementation of an extended statistical mechanical ensemble that includes 'alchemical' degrees of freedom describing particle attributes as thermodynamic variables. We demonstrate the use of this alchemical MD method in inverse design simulations of particles interacting via the Oscillating Pair Potential (OPP) and the Lennard-Jones-Gauss potential (LJG) - two general, previously studied models for which phase diagrams are known. We show that alchemical MD can quickly and efficiently optimise pair potentials for target structures within a specified design space in the low-temperature regime, where internal energy adequately represents the features of the alchemical free energy landscape. We show that alchemical MD can be also used to inversely design pair potentials to achieve target materials properties (here, bulk modulus) directly, without explicit knowledge of the structure-property relationship. Alchemical MD can easily be generalised and applied to any target materials properties or structures and used with any differentiable interaction potential.
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