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Updated: Aug 24, 2025

Generation and Control of Electrohydrodynamic Flows in Aqueous Electrolyte Solutions
Published on: September 7, 2018
Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations
1Department of Chemistry & Physics Arcadia University, 450 S. Easton Rd., Glenside, PA 19038, USA. curotto@arcadia.edu.
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We carry out Diffusion Monte Carlo simulations of up to five hydrogen molecules aggregated with two Stockmayer clusters that solvate a single lithium ion. The first one contains six point dipole solvent particles with parameters tuned to emulate nitromethane. The second cluster is a relative large system investigated recently [G. DiEmma, S. Kalette, and E. Curotto, Chem. Phys. Lett. 2019, 725, 80-86]. In both cases we find that the aggregated hydrogen molecules perturb significantly the ground state of the host cluster and form a distorted tetrahedral cage around the Li+ ion. The fifth hydrogen molecule is absorbed by the larger Stockmayer cluster while remaining in the proximity of the solvated charge.
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