Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Acid Halides to Alcohols: LiAlH4 Reduction01:19

Acid Halides to Alcohols: LiAlH4 Reduction

2.7K
Acid halides are reduced to alcohols in the presence of a strong reducing agent like lithium aluminum hydride.
The mechanism proceeds in three steps. First, the nucleophilic hydride ion attacks the carbonyl carbon of the acid halide to form a tetrahedral intermediate. Next, the carbonyl group is re-formed, and the halide ion departs as a leaving group, generating an aldehyde. A second nucleophilic attack by the hydride yields an alkoxide ion, which, upon protonation, gives a primary alcohol as...
2.7K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Energetic interactions of water around ions determine transport properties of electrolyte solutions.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Predicting copolymer critical parameters with a theory-integrated neural network.

The Journal of chemical physics·2026
Same author

Efficient calculation of crystal-solution coexistence lines for aqueous electrolytes.

The Journal of chemical physics·2025
Same author

Autobiography of Athanassios Z. Panagiotopoulos.

The journal of physical chemistry. B·2025
Same author

Chemical Reactions in Molten Lithium Carbonates and Hydroxides with Deep Potential Molecular Dynamics.

The journal of physical chemistry. B·2025
Same author

Erratum: "Sequence dependence of critical properties for two-letter chains" [J. Chem. Phys. 160, 234902 (2024)].

The Journal of chemical physics·2025

Related Experiment Video

Updated: Jun 11, 2025

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway
11:25

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

Published on: March 7, 2022

4.5K

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
PubMed
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.

More Related Videos

In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
11:25

In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries

Published on: November 10, 2014

15.7K
Failure Analysis of Batteries Using Synchrotron-based Hard X-ray Microtomography
08:11

Failure Analysis of Batteries Using Synchrotron-based Hard X-ray Microtomography

Published on: August 26, 2015

8.8K

Related Experiment Videos

Last Updated: Jun 11, 2025

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway
11:25

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

Published on: March 7, 2022

4.5K
In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
11:25

In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries

Published on: November 10, 2014

15.7K
Failure Analysis of Batteries Using Synchrotron-based Hard X-ray Microtomography
08:11

Failure Analysis of Batteries Using Synchrotron-based Hard X-ray Microtomography

Published on: August 26, 2015

8.8K

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.