Computational Study of Trimer Self-Assembly and Fluid Phase Behavior
Harold W. Hatch, Vincent K. Shen, Jeetain Mittal
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 macroscopic 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.
, Shen, V.
and Mittal, J.
Computational Study of Trimer Self-Assembly and Fluid Phase Behavior, Journal of Chemical Physics, [online], https://doi.org/10.1063/1.4918557
(Accessed December 11, 2023)