J Phys Chem B. 2016 Apr 07;120(13):3455-66. doi: 10.1021/acs.jpcb.6b01233. Epub 2016 Mar 28.

A Detailed Study on the Low-Energy Structures of Charged Colloidal Clusters.

The journal of physical chemistry. B

S M A Cruz, J M C Marques

PMID: 26986933 DOI: 10.1021/acs.jpcb.6b01233

Abstract

The target of this investigation is the systematic characterization of the low-energy structures of charged colloidal clusters that may be important to understand the self-assembling process of biomolecules. The aggregation of charged colloidal particles is governed by the attractive short-ranged Morse potential and the Yukawa repulsive tail to describe the long-range charge effect. A global optimization strategy, based on our own evolutionary algorithm, was adopted to discover the low-energy structures of colloidal clusters composed of up to 20 particles. A detailed analysis of the low-energy structures involving charged particles shows that the appearance of the Bernal spiral as the most stable motif occurs, first, at N = 6, but it is favored for larger clusters (N ≥ 13); for 6 ≤ N ≤ 12, there is a competition between the spiral (which is favored for higher charges) and more spherical-like structures. Finally, we study binary clusters composed by two sets of differently charged colloidal particles. Although a great diversity of low-energy structures is observed (especially for aggregates with one of the components in excess), the global minimum is disputed by three structural motifs depending on the composition of the cluster and, in some cases, on the range of the Morse potential.

Publication Types

• Journal Article
• Research Support, Non-U.S. Gov't