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Simulation of lithium hydroxide decomposition using deep potential molecular dynamics.

Dina Kussainova¹, Athanassios Z Panagiotopoulos¹

¹Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of Chemical Physics

|October 1, 2024

Summary

This summary is machine-generated.

Molecular dynamics simulations reveal molten lithium hydroxide decomposes into lithium oxide and water. This deep potential model accurately predicts reactive vapor-liquid equilibria and phase behavior.

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Area of Science:

Computational Chemistry
Materials Science
Chemical Engineering

Background:

Understanding the chemical reactions and phase behavior of molten salts is crucial for various industrial applications.
Accurate modeling of molten lithium hydroxide (LiOH) is essential for predicting its behavior under different conditions.

Purpose of the Study:

To investigate the chemical reactions and vapor-liquid equilibria of molten LiOH using advanced simulation techniques.
To develop and validate a deep potential (DP) model for accurate molecular dynamics (MD) simulations of LiOH.

Main Methods:

Utilized molecular dynamics (MD) simulations powered by a deep potential (DP) model trained on quantum density functional theory (DFT) data.
Performed single-phase NPT simulations to study LiOH decomposition and direct coexistence interfacial DP simulations for vapor-liquid equilibria.
Validated DP model results with ab initio MD simulations.

Main Results:

DP model accurately simulates LiOH decomposition into lithium oxide (Li2O) and water (H2O) over long timescales (hundreds of ns).
Simulations show good agreement with experimental measurements for water partial pressures in the vapor phase.
Identified phase separation in LiOH + Li2O/H2O mixtures at high initial concentrations of Li2O or H2O.

Conclusions:

DP-based MD simulations provide a quantitatively accurate method for modeling multiphase reactive behavior in molten salts.
The developed model enables precise prediction of equilibrium compositions and phase behavior for LiOH systems.
This approach offers a powerful tool for designing and optimizing processes involving molten LiOH.