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

Phase Diagrams02:39

Phase Diagrams

52.2K
A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
52.2K
The Phase Rule01:20

The Phase Rule

128
The phase rule describes the relationship between the variance (degrees of freedom), the number of components, and the number of phases in a system at equilibrium.Variance is a concept that denotes the number of independent intensive properties (properties are those that do not depend on the amount of material in the system), such as temperature, pressure, and composition, that can be altered without impacting the number of phases in equilibrium.In a single-component system, such as pure water,...
128
Phase Diagram01:19

Phase Diagram

7.3K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
7.3K
Phase Diagram01:24

Phase Diagram

164
A phase diagram is a graphical representation of the physical states of a substance under different conditions of temperature and pressure. It shows the boundaries between solid, liquid, and gas phases and the conditions at which these phases coexist in equilibrium. An area in a phase diagram represents a single phase, whereas lines or phase boundaries represent the equilibrium between two phases.In the phase diagram of water, the boundary line between the solid and liquid states illustrates...
164
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

21.1K
Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
21.1K
Phase Diagrams of Ternary Systems01:28

Phase Diagrams of Ternary Systems

121
Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
121

You might also read

Related Articles

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

Sort by
Same author

Electrochemistry-Enhanced Dynamic Path Sampling for Reaction Rate Calculations Considering Nuclear Quantum Effects.

Journal of chemical theory and computation·2026
Same author

fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPS.

The Journal of chemical physics·2026
Same author

A Hybrid Physics-Driven Neural Network Force Field for Liquid Electrolytes.

Journal of chemical theory and computation·2026
Same author

Electrochemical Potential Fluctuation Matters in Rate Constant Calculations for Proton-Coupled Electron Transfer.

Journal of chemical theory and computation·2026
Same author

Atomic Resolution of Solid-Electrolyte Interphase Formation via Off-Lattice On-the-Fly Kinetic Monte Carlo.

Journal of the American Chemical Society·2026
Same author

Efficient parametrization and deployment of constant potential models based on automatic differentiation: application for simulating heterogeneous M-N-C catalytic electrodes.

Physical chemistry chemical physics : PCCP·2025
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Apr 17, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.5K

Automatic Refinement of Force Fields Based on Phase Diagrams.

Bin Jin1, Bin Han2, Wei Feng2

  • 1School of Materials Science and Engineering, Peking University Beijing 100871, China.

Journal of Chemical Theory and Computation
|April 16, 2026
PubMed
Summary
This summary is machine-generated.

This study introduces an automated framework for developing molecular force fields. The method refines force fields using phase diagrams as targets, enabling accurate prediction of phase transitions and chemical potentials.

More Related Videos

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

793
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.5K

Related Experiment Videos

Last Updated: Apr 17, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.5K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

793
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.5K

Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical engineering

Background:

  • Accurate characterization of phase transitions requires efficient potential energy surfaces.
  • Refining molecular force fields for complex interactions is challenging due to computational demands and interpretability issues.

Purpose of the Study:

  • To develop an automated framework for molecular force field development.
  • To refine force fields using phase diagrams as top-down optimization targets.
  • To enable accurate prediction of phase transitions and chemical potentials.

Main Methods:

  • Utilized automatic differentiation for force field refinement.
  • Employed enhanced sampling techniques for gas-liquid coexistence studies.
  • Designed a differentiable loss function to evaluate force field accuracy against phase diagram targets.

Main Results:

  • Refined force fields accurately reproduced gas-liquid phase diagrams for two modeling systems.
  • Phase-equilibrium chemical potentials were automatically determined during the refinement process.
  • Demonstrated an effective automated framework for force field development in phase transition studies.

Conclusions:

  • The proposed strategy offers an efficient and automated approach to molecular force field development.
  • This framework significantly advances the study of phase transitions through accurate computational modeling.
  • The method provides a robust tool for creating physically interpretable and computationally efficient force fields.