Fluid Phase Equilibria· 2026Q2
HgCl2/ϵ: A new force field for solid and aqueous solution — A molecular dynamics study
- 1citations
- Q2SCImago
- 2026year
Short summary
A new molecular dynamics force field, HgCl2/ϵ, accurately models mercury(II) chloride (HgCl2) in both solid and aqueous states, reproducing solid density and solution properties like density and ionic diffusivities.
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Key points
- A new force field, HgCl2/ϵ, was developed for divalent mercury (Hg2+).
- The force field accurately reproduces the crystalline density of HgCl2 in its solid state.
- Simulations of aqueous HgCl2 solutions show high congruence with experimental data for density and ionic diffusivities.
- The model's validity is reinforced by estimations of the static dielectric constant of the mixture.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract A new force eld for divalent mercury Hg 2+ was developed through a systematic parametrisation,adjusted to reproduce the crystalline density of mercury(II) chloride (HgCl 2) in its solid state. The model was calibrated by reproducing the experimental density of (HgCl 2) under ambient pressure (1 bar) across a range of temperatures, thereby ensuring an accurate representation of its thermodynamic behaviour in the condensed phase. To evaluate the transferability and robustness of the developed force eld beyond the pure compound, we conducted molecular simulations of binary aqueous systems employing the TIP4P/ϵ water model. This framework enabled an in-depth characterisation of the mixture's structural and dynamical properties across a spectrum of concentrations, including those beneath the solubility threshold. The results yield highly congruent values with minimal deviation, particularly in terms of solution density and ionic dif-fusivities. Furthermore, we provide estimations of the static dielectric constant of the 1 mixture, thereby reinforcing the validity and predictive delity of the parametrised model.
The authors' abstract, as published at the source. Fluid Phase Equilibria, 2026 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry