Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Van der Waals Equation

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...

Van der Waals Interactions

Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

You might also read

Related Articles

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

Sort by

Same author

A Unified Framework for Co-optimizing Activity, Selectivity, and Stability in Single-Atom Alloy Catalysts for CO<sub>2</sub> Electroreduction.

The journal of physical chemistry letters·2026

Same author

Microdroplets Boosted Photocatalytic H<sub>2</sub>O<sub>2</sub> Production Over Covalent Organic Frameworks via Tri-Phase Interface Catalysis.

Angewandte Chemie (International ed. in English)·2026

Same author

A High-Performance Rh-TMP-COF Photocatalyst for CO<sub>2</sub>-to-CO Conversion with H<sub>2</sub>O Vapor: From Descriptor Prediction to Experimental Validation.

Journal of the American Chemical Society·2026

Same author

CO<sub>2</sub> Capture from Flue Gas: A High-Fidelity Force Field and Machine Learning Framework for Adsorbent Discovery.

Journal of chemical theory and computation·2026

Same author

Molecular Diode-Based Covalent Organic Frameworks: Imine Orientation-Driven Acid-Base Switching Photocatalytic H<sub>2</sub> Production.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026

Same author

Accelerated Screening of Zeolites for Methanol-to-Propylene Conversion Using Machine Learning with Interpretable Selectivity Function.

JACS Au·2025

Same journal

Photoinduced Charge-Transfer Suppresses Triplet Formation Efficiency in Thiocoumarins: Evidence from Ultrafast Spectroscopy and Theoretical Calculations.

The journal of physical chemistry. A·2026

Same journal

Porphyrin Aggregation Revisited: From the Four-Orbital Gouterman Model to an Eight-Orbital Framework in Porphin H-Dimers.

The journal of physical chemistry. A·2026

Same journal

Unraveling the Electronic Origin of Selectivity in Ambimodal Transition States with Valence Bond Theory.

The journal of physical chemistry. A·2026

Same journal

Mechanism and Kinetics of the Initial Oxidative Ring-Opening of Corannulene Radicals under Combustion Conditions.

The journal of physical chemistry. A·2026

Same journal

High-Resolution Absorption Spectroscopy of ND<sub>3</sub> between 59,000 and 93,000 cm<sup>-1</sup>.

The journal of physical chemistry. A·2026

Same journal

Twisted-Driven Photoionization of Aligned Chiral Molecules: Signatures of Circular and Helical Dichroism.

The journal of physical chemistry. A·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Dec 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

van der Waals Function for Molecular Mechanics.

Li Yang^1,2,3, Lei Sun², Wei-Qiao Deng^1,2

¹State Key Laboratory of Molecular Reaction Dynamics, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

The Journal of Physical Chemistry. A

|January 22, 2020

Summary

This summary is machine-generated.

A new Exp-PE potential function derived from quantum mechanics offers a more accurate and transferable model for van der Waals (vdW) interactions in molecular mechanics simulations, improving upon traditional methods.

More Related Videos

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

Related Experiment Videos

Last Updated: Dec 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

Area of Science:

Computational Chemistry
Molecular Modeling
Physical Chemistry

Background:

Traditional molecular mechanics force fields often use the Lennard-Jones potential to describe van der Waals (vdW) interactions.
Limitations exist in the accuracy and transferability of existing vdW potential functions.

Purpose of the Study:

To introduce and validate a new potential function, Exp-PE, for describing van der Waals interactions.
To provide a more accurate and transferable alternative to the Lennard-Jones potential for molecular mechanics simulations.

Main Methods:

Derivation of the Exp-PE potential function from quantum mechanical principles.
Validation using high-order ab initio calculations.
Experimental verification through atomic force microscopy measurements.

Main Results:

The Exp-PE potential function demonstrates simplicity, accuracy, and transferability.
The new potential function shows promise for enhancing traditional force fields.

Conclusions:

The Exp-PE potential function represents a significant advancement for modeling van der Waals interactions.
This new function can upgrade existing force fields, particularly in applications heavily reliant on accurate vdW interactions.