The role of pressure in inverse design for assembly

Lindquist, Beth A.; Jadrich, Ryan B.; Howard, Michael P.; Truskett, Thomas M.

doi:10.1063/1.5112766

Title: The role of pressure in inverse design for assembly

Journal Article · 14 September 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5112766 · OSTI ID:1566116

^[1]; Jadrich, Ryan B. ^[2];

^[3];

^[4]

Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering; Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division
Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering; Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division, and Center for Nonlinear Studies
Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering
Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering, and Dept. of Physics

Isotropic pairwise interactions that promote the self-assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue to reproduce structural correlations, thermodynamic quantities such as the pressure have typically not been considered in self-assembly applications. In this work, we demonstrate that relative entropy optimization can be used to discover potentials that self-assemble into targeted cluster morphologies with a prescribed pressure when the iterative simulations are performed in the isothermal-isobaric ensemble. The benefits of this approach are twofold. First, the structure and the thermodynamics associated with the optimized interaction can be controlled simultaneously. Second, by varying the pressure in the optimization, a family of interparticle potentials that all self-assemble the same structure can be systematically discovered, allowing for a deeper understanding of self-assembly of a given target structure and providing multiple assembly routes for its realization. Selecting an appropriate simulation ensemble to control the thermodynamic properties of interest is a general design strategy that could also be used to discover interaction potentials that self-assemble structures having, for example, a specified chemical potential.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: LDRD

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1566116

Report Number(s):: LA-UR-19-25001

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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