Dissipative Self-Assembly\nof Patchy Particles under\nNonequilibrium Drive: A Computational Study

Inspired by biology and implemented using nanotechnology,\nthe self-assembly\nof patchy particles has emerged as a pivotal mechanism for constructing\ncomplex structures that mimic natural systems with diverse functionalities.\nHere, we explore the dissipative self-assembly of patchy particles\nunder nonequilibrium conditions, with the aim of overcoming the constraints\nimposed by equilibrium assembly. Utilizing extensive Monte Carlo (MC)\nand Molecular Dynamics (MD) simulations, we provide insight into the\neffects of external forces that mirror natural and chemical processes\non the assembly rates and the stability of the resulting assemblies\ncomprising 8, 10, and 13 patchy particles. Implemented by a favorable\nbond-promoting drive in MC or a pulsed square wave potential in MD,\nour simulations reveal the role these external drives play in accelerating\nassembly kinetics and enhancing structural stability, evidenced by\na decrease in the time to first assembly and an increase in the duration\nthe system remains in an assembled state. Through the analysis of\nan order parameter, entropy production, bond dynamics, and interparticle\nforces, we unravel the underlying mechanisms driving these advancements.\nWe also validated our key findings by simulating a larger system of\n100 patchy particles. Our comprehensive results not only shed light\non the impact of external stimuli on self-assembly processes but also\nopen a promising pathway for expanding the application by leveraging\npatchy particles for novel nanostructures.