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

Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

683
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...
683
Force and Potential Energy in Three Dimensions01:04

Force and Potential Energy in Three Dimensions

5.1K
Consider a particle moving under the action of a conservative force that has components along each coordinate axis. Each component of force is a function of the coordinates. The potential energy function U is also a function of all three spatial coordinates. Force in one dimension can be written as the negative ratio of potential energy change to the displacement along that coordinate. For minimal displacement, the ratios become derivatives. If a function has many variables, the derivative only...
5.1K
Energy Diagrams - II01:10

Energy Diagrams - II

7.1K
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...
7.1K
Thermodynamic Potentials01:26

Thermodynamic Potentials

1.1K
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
1.1K
Gravitation Between Spherically Symmetric Masses01:14

Gravitation Between Spherically Symmetric Masses

1.1K
The gravitational potential energy between two spherically symmetric bodies can be calculated from the masses and the distance between the bodies, assuming that the center of mass is concentrated at the respective centers of the bodies.
1.1K
Energy Diagrams - I01:14

Energy Diagrams - I

5.2K
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,...
5.2K

You might also read

Related Articles

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

Sort by
Same author

Highly-destabilized ligand field excited states of iron carbene complexes and their relation to charge transfer state lifetimes.

Chemical science·2026
Same author

Symmetry and substituent electronics dictate electronic structure of low spin, mixed-ring rhenocene complexes.

Dalton transactions (Cambridge, England : 2003)·2026
Same author

Kinetic trapping for the production of a long-lived <sup>3</sup>MLCT excited state in Fe(II) complexes.

Chemical communications (Cambridge, England)·2025
Same author

Cobalt(II) Phthalocyanine Substituents Tune the Electrocatalytic CO<sub>2</sub> Conversion to Methanol.

Inorganic chemistry·2025
Same author

Tuning the <sup>2</sup>LMCT Deactivation of Cyclometalated Iron Carbene Complexes with Electronic Substituent Effects.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Fullerene Promotes CO<sub>2</sub> Reduction to Methanol by a Cobalt(II) Phthalocyanine Electrocatalyst.

Inorganic chemistry·2025

Related Experiment Video

Updated: Oct 25, 2025

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

8.4K

Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation.

Zachary Morrow1, Hyuk-Yong Kwon2, C T Kelley1

  • 1Department of Mathematics, North Carolina State University, Raleigh, North Carolina 27695, United States.

Journal of Chemical Theory and Computation
|August 5, 2021
PubMed
Summary

This study introduces a new interpolation method for potential energy surfaces (PES) that accurately models systems with both periodic and nonperiodic coordinates, improving molecular dynamics (MD) simulations.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.6K
Blast Quantification Using Hopkinson Pressure Bars
09:41

Blast Quantification Using Hopkinson Pressure Bars

Published on: July 5, 2016

9.2K

Related Experiment Videos

Last Updated: Oct 25, 2025

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

8.4K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.6K
Blast Quantification Using Hopkinson Pressure Bars
09:41

Blast Quantification Using Hopkinson Pressure Bars

Published on: July 5, 2016

9.2K

Area of Science:

  • Computational Chemistry
  • Chemical Physics
  • Theoretical Chemistry

Background:

  • Potential energy surfaces (PES) are crucial for understanding chemical system dynamics.
  • Previous interpolation methods struggled with mixed periodic/nonperiodic coordinates in molecular dynamics (MD).
  • Inaccurate interpolation leads to energy non-conservation in simulations.

Purpose of the Study:

  • To develop an improved interpolation method for reduced-dimensional PESs.
  • To address limitations of single-basis interpolation for mixed coordinate systems.
  • To enhance accuracy and efficiency in molecular dynamics simulations.

Main Methods:

  • Developed a mixed-basis interpolation approach using trigonometric functions for periodic and polynomial functions for nonperiodic coordinates.
  • Applied the method to simulate azomethane isomerization pathways.
  • Validated energy conservation in microcanonical ensemble simulations.

Main Results:

  • The mixed-basis interpolation method accurately conserves total energy in systems with both periodic and nonperiodic coordinates.
  • Achieved higher accuracy with fewer electronic structure calculations compared to all-polynomial methods.
  • Demonstrated an order of magnitude speedup in simulations.

Conclusions:

  • The novel mixed-basis interpolation method offers a significant advancement for PES modeling.
  • This approach enhances the reliability and efficiency of molecular dynamics simulations.
  • The method is freely available, promoting wider adoption in computational chemistry research.