Issue 1, 2018

Rational design of patchy colloids via landscape engineering

Abstract

We present a new data-driven inverse design platform for self-assembling materials that we term “landscape engineering”. The essence of the approach is to sculpt the self-assembly free energy landscape to favor the formation of target aggregates by rational manipulation of building block properties. The approach integrates nonlinear manifold learning with hybrid Monte Carlo techniques to efficiently recover self-assembly landscapes, which we subsequently optimize using the covariance matrix adaptation evolutionary strategy (CMA-ES). We demonstrate the effectiveness of this technique in the design of anisotropic patchy colloids to form hollow polyhedral capsids. In the case of icosahedral capsids, our approach discovers a building block possessing a 76% improvement in the assembly rate over an initial expert-designed building block. In the case of octahedral clusters, our platform produces a building block with a 60% yield despite being challenged with a poor initial building block design incapable of forming stable octahedra.

Graphical abstract: Rational design of patchy colloids via landscape engineering

Article information

Article type
Paper
Submitted
19 8 2017
Accepted
13 10 2017
First published
17 10 2017

Mol. Syst. Des. Eng., 2018,3, 49-65

Rational design of patchy colloids via landscape engineering

A. W. Long and A. L. Ferguson, Mol. Syst. Des. Eng., 2018, 3, 49 DOI: 10.1039/C7ME00077D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements