Work

Dehydration-Driven Ion Aggregation and the Onset of Gelation in ZnCl 2 Solution

Year: 2026

Type: article

Abstract: A minimal model of ionic aggregation in concentrated ZnCl 2 is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and allows for loops within Zn–Cl clusters. Dehydration drives two coordination-controlled structural changes: a crossover at Z = 2 from predominantly isolated Zn-containing species to Cl-bridged clusters and the onset of gelation near Z ≈ 3 . The model reproduces the concentration-dependent trends observed in the molecular dynamics simulations with two fitted parameters, while the cluster-size distribution at the highest concentration is consistent with three-dimensional percolation scaling over the accessible range of cluster sizes.

Source: PRX Energy

DOI: 10.1103/gxkq-6zw4

Authors: Alexei V. Tkachenko, Chuntian Cao, Amy C. Marschilok, Deyu Lu

Institutions: Brookhaven National Laboratory, Center for Functional Nanomaterials, Stony Brook University

Language: English

Topic: Electrostatics and Colloid Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

Funders: U.S. Department of Energy, Office of Science, Basic Energy Sciences, Brookhaven National Laboratory