Computational study of trimer self-assembly and fluid phase behavior. Academic Article uri icon


  • 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.

published proceedings

  • J Chem Phys

altmetric score

  • 0.25

author list (cited authors)

  • Hatch, H. W., Mittal, J., & Shen, V. K.

citation count

  • 22

complete list of authors

  • Hatch, Harold W||Mittal, Jeetain||Shen, Vincent K

publication date

  • April 2015