A master-equation approach to simulate kinetic traps during directed self-assembly

The Journal of Chemical Physics
Richard LakerveldPaul I Barton

Abstract

Robust directed self-assembly of non-periodic nanoscale structures is a key process that would enable various technological breakthroughs. The dynamic evolution of directed self-assemblies towards structures with desired geometries is governed by the rugged potential energy surface of nanoscale systems, potentially leading the system to kinetic traps. To study such phenomena and to set the framework for the directed self-assembly of nanoparticles towards structures with desired geometries, the development of a dynamic model involving a master equation to simulate the directed self-assembly process is presented. The model describes the probability of each possible configuration of a fixed number of nanoparticles on a domain, including parametric sensitivities that can be used for optimization, as a function of time during self-assembly. An algorithm is presented that solves large-scale instances of the model with linear computational complexity. Case studies illustrate the influence of several degrees of freedom on directed self-assembly. A design approach that systematically decomposes the ergodicity of the system to direct self-assembly of a targeted configuration with high probability is illustrated. The prospects for extendi...Continue Reading

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Citations

Jun 15, 2018·Lab on a Chip·Yu Gao, Richard Lakerveld
Aug 19, 2021·Nature Communications·Hong KangBryan Wei
Jul 27, 2020··Arash Komaee, Arash Komaee

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Methods Mentioned

BETA
protein folding

Software Mentioned

qquad
DVODPK

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