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

Electric Field of Two Equal and Opposite Charges01:30

Electric Field of Two Equal and Opposite Charges

5.6K
Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
A separation of the positive and negative charges can lead to a weak, remnant effect of the positive and negative charges. The expectation is that the more the distance between the positive and...
5.6K
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

2.1K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity....
2.1K
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

2.4K
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...
2.4K
Electric Dipoles and Dipole Moment01:30

Electric Dipoles and Dipole Moment

5.9K
Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
5.9K
Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

1.2K
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
1.2K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

940
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,...
940

You might also read

Related Articles

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

Sort by
Same author

Separation of Flexible Enantiomers Using Shear Flow.

Journal of chemical information and modeling·2026
Same author

Molecular dynamics of ice-active solutions at ice-water interfaces.

The Journal of chemical physics·2025
Same author

Thermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations.

Journal of chemical information and modeling·2025
Same author

A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures.

Journal of chemical theory and computation·2024
Same author

Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study.

The journal of physical chemistry. B·2023
Same author

A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number.

The Journal of chemical physics·2023

Related Experiment Video

Updated: Apr 22, 2026

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.0K

Real space electrostatics for multipoles. I. Development of methods.

Madan Lamichhane1, J Daniel Gezelter2, Kathie E Newman1

  • 1Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556, USA.

The Journal of Chemical Physics
|October 10, 2014
PubMed
Summary

New electrostatic potentials, including shifted potential (SP) and gradient-shifted force (GSF), accurately model multipole interactions in simulations. These methods offer efficient computation for large systems.

More Related Videos

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

4.2K
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

7.5K

Related Experiment Videos

Last Updated: Apr 22, 2026

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.0K
Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

4.2K
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

7.5K

Area of Science:

  • Computational chemistry
  • Electrostatics
  • Materials science

Background:

  • Accurate modeling of electrostatic interactions is crucial for molecular simulations.
  • Existing methods like damped-shifted force (DSF) have limitations for higher-order multipoles.

Purpose of the Study:

  • To develop and evaluate new real-space electrostatic potentials for higher-order multipoles.
  • To ensure energy, force, and torque conservation at the cutoff radius.

Main Methods:

  • Extended the damped-shifted force (DSF) kernel.
  • Derived three new potentials: shifted potential (SP), Taylor-shifted force (TSF), and gradient-shifted force (GSF).
  • Utilized truncated Taylor expansions around the cutoff radius.

Main Results:

  • GSF and SP methods show rapid convergence to correct lattice energies for dipolar and quadrupolar arrays.
  • TSF method proves too approximate for accurate lattice energy convergence.
  • Each multipole contribution requires a unique radial function for accurate energy, force, and torque vanishing.

Conclusions:

  • SP and GSF are efficient and accurate real-space methods for large-scale simulations.
  • These methods are suitable for Monte Carlo and molecular dynamics simulations, respectively.
  • The developed potentials improve the treatment of electrostatic interactions in complex systems.