Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA

• DOI: 10.1021/acs.jpcb.2c04489
• Publication Date: 2022-10-25T13:49:49Z
• Authors: Nasser D. Afify; Carlos A. Ferreir...; Martin B. Sweatman
• Keywords: Coacervate

The importance of the formation giant clusters in solution, nature and industry, is increasingly recognized. However, relatively little attention has been paid to solutions small, soluble but nonamphiphilic molecules. In this work, we present a general methodology based on molecular dynamics that can be used investigate such systems. As case study, focus apparently stable pentaethylenehexamine (PEHA) water. These have as templates for construction bioinspired silica nanoparticles. To better understand clustering system, study effect PEHA protonation state (neutral, +1, +2) counterion type (chloride or acetate) dilute aqueous (200 400 mM) using large-scale classical dynamics. We find large are formed by singly charged with chloride acetate counterion, although it not clear whether bulk phase separation, might lead precipitation, would eventually occur. Large also appear doubly acetate, less counterion. attribute behavior form complex coacervation, observed here small highly molecules (PEHA + counterion) rather than polyions usually found coacervates. discuss described an effective SALR (short-range attraction, long-range repulsion) interaction. This work help future studies additives design novel templated nanomaterials small-molecule more generally.