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Related Concept Videos

Van der Waals Interactions01:24

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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
Van der Waals Equation01:10

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...
The Van der Waals Equation01:26

The Van der Waals Equation

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

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.
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...

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Related Experiment Video

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

Published on: October 12, 2019

Van der Waals interactions at surfaces by density functional theory using Wannier functions.

Pier Luigi Silvestrelli1, Karima Benyahia, Sonja Grubisiĉ

  • 1Dipartimento di Fisica G. Galilei, Università di Padova, via Marzolo 8, I-35131 Padova, Italy. psil@pd.infn.it

The Journal of Chemical Physics
|February 26, 2009
PubMed
Summary

This study extends density functional theory to include van der Waals interactions for weakly bonded atoms and fragments on surfaces. This enables realistic simulations of surface physics phenomena crucial for materials science.

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Published on: October 12, 2019

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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Area of Science:

  • Computational Materials Science
  • Surface Physics
  • Quantum Chemistry

Background:

  • Density functional theory (DFT) is a powerful quantum mechanical modeling method.
  • Accurately describing van der Waals interactions is crucial for many chemical and physical processes.
  • Previous DFT methods often struggled to incorporate these weak interactions effectively.

Purpose of the Study:

  • To extend a DFT method incorporating van der Waals interactions.
  • To enable accurate simulations of physisorption on metal and semimetal surfaces.
  • To facilitate realistic modeling of surface-physics phenomena where van der Waals forces are significant.

Main Methods:

  • Utilized maximally localized Wannier functions to include van der Waals (vdW) interactions within DFT.
  • Extended the existing vdW-inclusive DFT method to handle atoms and fragments weakly bonded to surfaces.
  • Applied the method to model adsorption on metal and semimetal surfaces.

Main Results:

  • Successfully applied the extended method to simulate Argon (Ar) on graphite.
  • Demonstrated successful simulations of Ar, Helium (He), and molecular Hydrogen (H2) physisorbed on the Al(100) surface.
  • Validated the method's capability for realistic surface interaction studies.

Conclusions:

  • The developed method provides a robust framework for simulating van der Waals interactions in surface science.
  • This advancement opens new possibilities for accurate theoretical investigations of surface phenomena.
  • Enables realistic simulations of weakly bonded systems crucial for catalysis, adhesion, and materials design.