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

Intermolecular Forces03:13

Intermolecular Forces

61.1K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
61.1K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

62.0K
Dipole Moment of a Molecule
62.0K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

472
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,...
472
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

30.1K
Bond Polarity
30.1K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

34.7K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
34.7K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

22.6K
22.6K

You might also read

Related Articles

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

Sort by
Same author

Wave propagation in fluid-saturated nanoporous media: Upscaling molecular mechanics into continuum-level description.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Nanoplastics Can Build Themselves.

The journal of physical chemistry letters·2026
Same author

Good Practices for Simulation Studies Published in <i>The Journal of Physical Chemistry B</i>.

The journal of physical chemistry. B·2026
Same author

CONAN Build: Building Functionalized or Doped Carbon Nanomaterials.

Journal of chemical information and modeling·2026
Same author

Uncertainty Quantification for <i>In Silico</i> Chemistry.

Chemical reviews·2026
Same author

Solvation structures of potassium bis(trifluoromethylsulfonyl)imide-glyme highly concentrated electrolytes and cycling on organic cathodes.

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

Predicting Nirmatrelvir Resistance in SARS-CoV-2 M<sup>pro</sup> Mutants with an Integrated Computational Framework.

The journal of physical chemistry. B·2026
Same journal

From Cation Solvation to Anion Coordination: Lewis-Acidic Boranes Enable Halide Salt Electrolytes.

The journal of physical chemistry. B·2026
Same journal

In Vitro-Prepared A30P Alpha-Synuclein Fibrils Adopt the Conserved and Disease-Relevant Greek Key Fold.

The journal of physical chemistry. B·2026
Same journal

Metastructure Analysis of Self-Assembled Nanocubes with Different Equatorial Methyl Groups Based on Molecular Dynamics Simulations.

The journal of physical chemistry. B·2026
Same journal

A Cocoordinated <sup>1</sup>H Internal Reference Quantifies Proton-Exchange Bias in Coordinated-Water Diffusion.

The journal of physical chemistry. B·2026
Same journal

Unveiling Electrolyte-Dependent Coordination Site Dynamics for Redox Mediator Design in Lithium-O<sub>2</sub> Batteries: Exchange vs Rearrangement.

The journal of physical chemistry. B·2026
See all related articles

Related Experiment Video

Updated: Sep 12, 2025

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

2.5K

Formulation of Polarizable Force Fields to Model Simple Ionic Liquid/Graphite Interfaces.

Tom Frömbgen1,2, Rahul Prasanna Misra2, Shuang Luo2

  • 1Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstraße 4, 53115 Bonn, Germany.

The Journal of Physical Chemistry. B
|August 4, 2025
PubMed
Summary
This summary is machine-generated.

Developing accurate force fields for liquid/solid interfaces is crucial for modeling applications like batteries and membranes. This study presents new polarizable force fields for ionic liquids at graphite, improving interface structure prediction.

More Related Videos

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

5.7K
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.2K

Related Experiment Videos

Last Updated: Sep 12, 2025

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

2.5K
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

5.7K
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.2K

Area of Science:

  • Computational chemistry
  • Materials science
  • Physical chemistry

Background:

  • Molecular dynamics (MD) simulations require accurate force fields for liquid/solid interfaces, essential in applications like batteries, membranes, and catalysts.
  • Modeling these interfaces often involves combining existing force fields with mixing rules, which may not fully capture complex interactions, especially with ionic liquids.
  • Ionic liquids generate strong electric fields, necessitating the use of polarizable force fields for accurate simulation, including explicit treatment of electronic polarization.

Purpose of the Study:

  • To derive and present novel polarizable force fields specifically for the [C1C1Im][BF4] ionic liquid at a graphite interface.
  • To investigate the impact of explicit parametrization of ionic liquid/graphite interactions compared to traditional mixing rules.
  • To analyze the contributions of different interaction types to the work of adhesion at the ionic liquid/graphite interface.

Main Methods:

  • Derivation of polarizable force fields tailored for the [C1C1Im][BF4] ionic liquid and graphite interface.
  • Molecular dynamics simulations employing the newly derived force fields.
  • Comparison of simulation results (interface structure, ion-graphite distances, work of adhesion) with those obtained using standard mixing rules.

Main Results:

  • Explicit parametrization significantly alters interface structure, forming a sharply defined contact layer.
  • Ion-graphite distances are reduced by 30-50 pm compared to simulations using mixing rules.
  • Dispersive interactions dominate the work of adhesion; induction effects play a minor role.
  • Mixing rules substantially underpredict the total work of adhesion.

Conclusions:

  • Explicit parametrization of ionic liquid/graphite interactions is essential for accurate MD simulations of such interfaces.
  • The developed polarizable force fields provide a more reliable representation of the liquid/solid interface compared to mixing rules.
  • These findings underscore the importance and justify the computational effort of developing specific force fields for complex interfacial systems.