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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.
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,...
The de Broglie Wavelength02:32

The de Broglie Wavelength

In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
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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...
Distribution and Dispersion00:54

Distribution and Dispersion

To understand intra-specific interactions in populations, scientists measure the spatial arrangement of species individuals. This geographic arrangement is known as the species distribution or dispersion. Highly territorial species exhibit a uniform distribution pattern, in which individuals are spaced at relatively equal distances from one another. Species that are highly tied to particular resources, such as food or shelter, tend to concentrate around those resources, and thus exhibit a...

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Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup
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Calculating dispersion interactions using maximally localized Wannier functions.

Lampros Andrinopoulos1, Nicholas D M Hine, Arash A Mostofi

  • 1The Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom. l.andrinopoulos09@imperial.ac.uk

The Journal of Chemical Physics
|October 28, 2011
PubMed
Summary
This summary is machine-generated.

This study improves a method for calculating van der Waals forces in density-functional theory. Enhanced calculations show better agreement with advanced quantum chemistry methods for atomic and molecular systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Density-functional theory (DFT) is a common method for electronic structure calculations.
  • Accurately calculating van der Waals (vdW) interactions within DFT is crucial for many systems.
  • A previous method used maximally localized Wannier functions (MLWFs) to approximate vdW contributions.

Purpose of the Study:

  • To evaluate the performance of the MLWF-based vdW calculation method.
  • To identify shortcomings in the original method's predictive power.
  • To develop and implement improvements for more accurate vdW energy calculations.

Main Methods:

  • Applied the MLWF-based vdW method to atomic and molecular dimers (Ar, CH4, C2H4, C6H6, Pc, CuPc).
  • Developed and integrated modifications to the original MLWF-based vdW approach.
  • Compared results with high-level quantum-chemical coupled-cluster (CC) calculations.

Main Results:

  • The original MLWF-based vdW method exhibited limitations for predicting binding energies and geometries.
  • Implemented improvements significantly enhanced the accuracy of the vdW calculations.
  • Modified method results showed closer agreement with benchmark CC calculations.

Conclusions:

  • The original MLWF-based vdW method requires refinement for reliable predictions.
  • The developed improvements address the shortcomings, leading to more accurate vdW energy and geometry predictions.
  • The enhanced method offers a more predictive approach for vdW interactions in DFT.