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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

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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

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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...

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Related Experiment Video

Updated: Sep 28, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

A simple fragment-based method for van der Waals corrections over density functional theory.

Prasanta Bandyopadhyay¹, Priya¹, Mainak Sadhukhan¹

¹Department of Chemistry, Indian Institute of Technology, Kanpur, India. mainaks@iitk.ac.in.

Physical Chemistry Chemical Physics : PCCP

|March 29, 2022

Summary

This study introduces a new computational method combining Drude oscillators and molecular fragmentation to accurately model van der Waals interactions in large molecules. The approach offers high accuracy comparable to existing methods but with fewer parameters.

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Last Updated: Sep 28, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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

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Published on: April 12, 2019

Area of Science:

Computational Chemistry
Quantum Mechanics
Molecular Modeling

Background:

Accurate modeling of intermolecular noncovalent interactions in large molecules is computationally expensive.
Fragment-based methods reduce computational cost but may not fully capture electron density fluctuations.
Atom-centered quantum Drude oscillators effectively model interactions from electron density fluctuations.

Purpose of the Study:

To develop a cost-effective method for describing intermolecular van der Waals interactions.
To amalgamate Drude oscillator modeling with molecular fragmentation for improved accuracy.
To reduce empirical parameters in interaction energy calculations.

Main Methods:

Developed a novel method combining Drude oscillators with molecular fragmentation.
Applied the method to calculate intermolecular van der Waals interactions.
Used interaction energies as corrections to the PBE density functional theory (DFT) functional.
Tested the method on the S66X8 benchmark database.

Main Results:

The developed method achieved significant success on the S66X8 database.
The method demonstrates accuracy on par with Grimme's DFT-D3 method.
The approach successfully employs anisotropic oscillators for modeling electron fluctuation.
Reduced the number of empirical parameters compared to traditional DFT-D methods.

Conclusions:

The amalgamation of Drude oscillators and molecular fragmentation provides an accurate and efficient way to model van der Waals interactions.
This proof-of-concept study demonstrates the potential of anisotropic oscillators in electron fluctuation modeling.
The new method achieves high accuracy with fewer parameters, offering a competitive alternative to existing dispersion correction methods.