Computational study of trimer self-assembly and fluid phase behavior

J Chem Phys. 2015 Apr 28;142(16):164901. doi: 10.1063/1.4918557.

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 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Micelles
  • Models, Molecular*
  • Molecular Conformation
  • Monte Carlo Method*
  • Phase Transition
  • Polymerization*
  • Thermodynamics

Substances

  • Micelles