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 Due to a Polarized Object01:29

Potential Due to a Polarized Object

648
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
648
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

2.1K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
2.1K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

34.0K
Bond Polarity
34.0K
Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

5.7K
The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
5.7K
The Born-Haber Cycle02:44

The Born-Haber Cycle

24.8K
Lattice Energy 
24.8K
The Nernst Equation02:59

The Nernst Equation

45.9K
Nonstandard Reaction Conditions
The interconnection between standard cell potentials and various thermodynamic parameters such as the standard free energy change ΔG° and equilibrium constant K has been previously explored. For example, a redox reaction involving zinc(II) and tin(II) ions at 1 M concentration with Eºcell = +0.291 V and ΔG° = −56.2 kJ is spontaneous.
45.9K

You might also read

Related Articles

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

Sort by
Same author

Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer.

Journal of chemical theory and computation·2025
Same author

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm.

The Journal of chemical physics·2023
Same author

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory.

The journal of physical chemistry letters·2023
Same author

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory.

The journal of physical chemistry letters·2022
Same author

Variational formulation of the bond capacity charge polarization model.

The Journal of chemical physics·2022
Same author

<math></math> Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems.

Journal of chemical theory and computation·2022

Related Experiment Video

Updated: Dec 14, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.9K

Polarizable charges in a generalized Born reaction potential.

Pier Paolo Poier1, Frank Jensen1

  • 1Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark.

The Journal of Chemical Physics
|July 17, 2020
PubMed
Summary

The new Bond Capacity-Generalized Born (BC-GB) model efficiently simulates polarizable charges with implicit solvation, enhancing molecular dynamics simulations for conformational sampling.

More Related Videos

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
11:44

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

Published on: October 18, 2018

27.2K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.4K

Related Experiment Videos

Last Updated: Dec 14, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.9K
Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
11:44

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

Published on: October 18, 2018

27.2K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.4K

Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • The Generalized Born (GB) model is a rapid implicit solvent method approximating the Poisson equation for charged solutes.
  • GB models are frequently employed in molecular dynamics (MD) simulations to incorporate solvation effects.
  • Current GB models are primarily designed for fixed charges, limiting their application to systems with charge polarization.

Purpose of the Study:

  • To extend the Generalized Born (GB) model for simulating polarizable charges.
  • To develop a novel implicit solvation model that integrates solute polarization with solvation effects.
  • To assess the performance and stability of the new model in molecular dynamics simulations.

Main Methods:

  • Coupling the Generalized Born (GB) model with the Bond Capacity (BC) model to create the BC-GB model.
  • Implementing a non-variational polarization approach using a Lagrange formulation for efficient energy gradient calculation.
  • Testing the BC-GB model's stability and energy conservation in microcanonical ensemble MD simulations.

Main Results:

  • The BC-GB model successfully incorporates implicit solvation effects for polarizable charges.
  • MD simulations demonstrated good energy conservation and minimal fluctuations, indicating algorithmic stability.
  • The computational overhead of including implicit solvation was a modest 15% increase over vacuum calculations.

Conclusions:

  • The BC-GB model offers an efficient method for simulating polarizable solutes in implicit solvents.
  • Its computational efficiency and ability to handle polarization make it suitable for extensive conformational sampling.
  • This model advances the simulation of complex molecular systems where both polarization and solvation are critical.