Optimal Control of Electrostatic Self-Assembly of Binary Monolayers
N.V. Shestopalov, G. Henkelman, T. Powell, G.J. Rodin
University of Texas, US
Keywords: self-assembly, molecular dynamics, simulated annealing, optimization
Abstract:A simple macroscopic model is used to determine an optimal annealing schedule for self-assembly of binary mono-layers of spherical particles. The model assumes that only one rate-controlling mechanism is responsible for the formation of spatially ordered structures and that its rate follows an Arrhenius form. The optimal schedule is derived in an analytical form using classical optimization methods. Molecular dynamics simulations of the self-assembly demonstrate that the proposed schedule outperforms other schedules commonly used for simulated annealing.