Computational Study of Trimer Self-Assembly and Fluid Phase Behavior

TL;DR

This study uses advanced Monte Carlo simulations to explore how the shape of trimer particles influences their self-assembly and phase behavior, revealing diverse structures and phase transitions.

Contribution

It provides a detailed computational analysis of how geometric parameters of trimers affect their self-assembly and phase transitions, highlighting the role of particle shape in controlling superstructures.

Findings

Diverse self-assembled structures including micelles, elongated clusters, and cylinders.

Particle shape changes cause dramatic shifts in phase behavior.

Simultaneous occurrence of self-assembly and phase separation in some cases.

Abstract

The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures were obtained including spherical micelle-like clusters, elongated clusters and densely packed cylinders, depending on both the state conditions and shape of the trimer. Advanced simulation techniques were employed to determine transitions between self-assembled structures and macro- scopic phases using thermodynamic and structural definitions. Simple changes in particle geometry yield dramatic changes in phase behavior, ranging from macroscopic fluid phase separation to molecular-scale self- assembly. In special cases, both self-assembled, elongated clusters and bulk fluid phase separation occur simultaneously. Our work suggests that tuning particle shape and interactions can yield superstructures with controlled architecture.