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Related Concept Videos

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,...
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...
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.
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.
Electrolytes: van't Hoff Factor03:08

Electrolytes: van't Hoff Factor

Colligative Properties of ElectrolytesThe colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one dissolved...
Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...

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Related Experiment Video

Updated: May 26, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

Accurate van der Waals coefficients from density functional theory.

Jianmin Tao1, John P Perdew, Adrienn Ruzsinszky

  • 1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, LA 70118, USA.

Proceedings of the National Academy of Sciences of the United States of America
|December 30, 2011
PubMed
Summary

Researchers developed a fast, accurate method to calculate van der Waals (vdW) coefficients. This approach, based on electron density, aids in simulating materials and designing drugs without empirical fitting.

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Area of Science:

  • Computational Chemistry and Physics
  • Quantum Mechanics
  • Materials Science

Background:

  • Van der Waals (vdW) interactions are crucial for material properties but computationally expensive to model.
  • Accurate calculation of vdW coefficients is vital for molecular simulations and drug design.
  • Existing methods often require empirical fitting or are computationally intensive.

Purpose of the Study:

  • To develop a fast and accurate method for evaluating dynamic multipole polarizabilities and vdW coefficients.
  • To enable precise computer simulations of complex molecular materials and facilitate drug design.
  • To provide a non-empirical approach for calculating vdW interactions.

Main Methods:

  • Developed a novel approach using electron density and static multipole polarizabilities.
  • Calculated dynamic multipole polarizabilities (dipole, quadrupole, etc.) without empirical fitting.
  • Validated the method against expensive many-body techniques and experimental data.

Main Results:

  • Achieved excellent agreement between predicted dynamic multipole polarizabilities and established many-body methods.
  • Obtained vdW coefficients (C6, C8, C10) for atom pairs with a mean absolute relative error of only 3%.
  • The method provides exact results in zero- and high-frequency limits and for uniform metallic spheres.

Conclusions:

  • The developed method offers a computationally efficient and accurate way to determine vdW coefficients.
  • This breakthrough facilitates advanced simulations in materials science and accelerates drug discovery.
  • The non-empirical nature of the approach enhances its reliability and applicability.