skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Computational study of trimer self-assembly and fluid phase behavior

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.

Authors:
 [1];  [2]
  1. Chemical Informatics Research Group, Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380 (United States)
  2. Department of Chemical and Biomolecular Engineering, Lehigh University, Bethlehem, Pennsylvania 18015 (United States)
Publication Date:
OSTI Identifier:
22415724
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; FLUIDS; MONTE CARLO METHOD; PARTICLES; PHASE DIAGRAMS; PHASE STABILITY; PHASE STUDIES; SOLID CLUSTERS; SPHERICAL CONFIGURATION; THERMODYNAMICS

Citation Formats

Hatch, Harold W., E-mail: harold.hatch@nist.gov, Shen, Vincent K., and Mittal, Jeetain. Computational study of trimer self-assembly and fluid phase behavior. United States: N. p., 2015. Web. doi:10.1063/1.4918557.
Hatch, Harold W., E-mail: harold.hatch@nist.gov, Shen, Vincent K., & Mittal, Jeetain. Computational study of trimer self-assembly and fluid phase behavior. United States. https://doi.org/10.1063/1.4918557
Hatch, Harold W., E-mail: harold.hatch@nist.gov, Shen, Vincent K., and Mittal, Jeetain. 2015. "Computational study of trimer self-assembly and fluid phase behavior". United States. https://doi.org/10.1063/1.4918557.
@article{osti_22415724,
title = {Computational study of trimer self-assembly and fluid phase behavior},
author = {Hatch, Harold W., E-mail: harold.hatch@nist.gov and Shen, Vincent K. and Mittal, Jeetain},
abstractNote = {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.},
doi = {10.1063/1.4918557},
url = {https://www.osti.gov/biblio/22415724}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 16,
volume = 142,
place = {United States},
year = {Tue Apr 28 00:00:00 EDT 2015},
month = {Tue Apr 28 00:00:00 EDT 2015}
}