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

Energy Diagrams - II01:10

Energy Diagrams - II

14.1K
Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The...
14.1K
Potential Energy00:52

Potential Energy

43.9K
The energy stored by a structure and location of matter in space is called potential energy. For instance, raising a kettlebell changes its spatial location and increases its potential energy. Similarly, a stretched rubber band contains potential energy which, under certain conditions, can be converted into other forms of energy, such as kinetic energy.
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
43.9K
Potential Energy01:09

Potential Energy

1.2K
A conservative force, such as a gravitational or elastic force, gives the body the capacity to do work. This capacity, measured as the potential energy, depends on the body's location or “position” relative to a fixed reference position or datum. The gravitational potential energy is considered zero at the reference point. Suppose a body is located at some vertical distance above a fixed horizontal reference or datum. In that case, the weight of the body has positive gravitational potential...
1.2K
Energy Diagrams - I01:14

Energy Diagrams - I

5.8K
The dynamics of a mechanical system can be easily understood by interpreting a potential energy diagram. Since energy is a scalar quantity, the interpretation of the dynamics of the system becomes even simpler.
Take the example of a skater on a parabolic ramp. The potential energy at different points along the ramp will be proportional to the height of the ramp, which varies quadratically with the horizontal position on the ramp. As the skater moves down the ramp from the highest position,...
5.8K
Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

1.0K
Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to the...
1.0K
Surface Tension and Surface Energy01:16

Surface Tension and Surface Energy

3.5K
When a paint brush is immersed in water, the bristles wave freely inside the water. When it is taken out, the bristles stick together. The reason behind this effect is surface tension.
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
3.5K

You might also read

Related Articles

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

Sort by
Same author

Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials.

ACS physical chemistry Au·2025
Same author

A unified moment tensor potential for silicon, oxygen, and silica.

npj computational materials·2024
Same author

Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation-relaxation technique.

The Journal of chemical physics·2024
Same author

Elastic response of trabecular bone under compression calculated using the firm and floppy boundary lattice element method.

Journal of biomechanics·2024
Same author

A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity.

Journal of chemical theory and computation·2023
Same author

A double-helix dislocation in graphene.

Nature materials·2023

Related Experiment Video

Updated: Mar 30, 2026

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

772

Probing Potential Energy Surface Exploration Strategies for Complex Systems.

Gawonou Kokou N'Tsouaglo1, Laurent Karim Béland1, Jean-François Joly1

  • 1Département de physique and Regroupement québécois sur les matériaux de pointe, Université de Montréal , C.P. 6128, Succursale Centre-Ville, Montréal, H3C 3J7 Québec Canada.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary

Minimum-energy configuration search algorithms are improved by managing visited basins, not just the Bell-Evans-Polanyi (BEP) principle. Understanding complex energy landscapes requires decoupling algorithm steps for better insights.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.6K

Related Experiment Videos

Last Updated: Mar 30, 2026

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

772
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.6K

Area of Science:

  • Computational chemistry
  • Materials science
  • Statistical mechanics

Background:

  • Minimum-energy configuration searching algorithms are crucial for understanding complex systems.
  • The efficiency of these algorithms is tied to energy landscape structure.
  • The exact role of individual algorithm steps is often unclear.

Purpose of the Study:

  • To decouple the steps of minimum-energy configuration searching algorithms.
  • To analyze the impact of the Bell-Evans-Polanyi (BEP) principle on algorithm efficiency.
  • To compare BEP-based methods with thermodynamical approaches for complex systems.

Main Methods:

  • Comparing trajectories from BEP-based algorithms with kinetic Monte Carlo (KMC) simulations.
  • Analyzing energy barriers and basin management strategies.
  • Evaluating algorithm efficiency based on basin and barrier handling.

Main Results:

  • The Bell-Evans-Polanyi (BEP) principle does not hold for complex systems due to uncorrelated energy barriers.
  • Following the lowest energy barrier leads to rapid trapping in complex systems.
  • The primary efficiency driver in BEP-like methods is basin management, not the BEP step itself.

Conclusions:

  • BEP-based methods require explicit management of visited basins or barriers for effectiveness.
  • Thermodynamical handling of low-energy barriers can be more efficient than solely relying on BEP principles.
  • Decoupling algorithm steps reveals that basin management is key to efficient configuration searching in complex systems.