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Related Concept Videos

Van der Waals Equation01:10

Van der Waals Equation

6.0K
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...
6.0K
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

38.3K
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.
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Van der Waals Interactions01:24

Van der Waals Interactions

69.6K
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.
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Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

2.7K
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).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
2.7K
Intermolecular Forces03:13

Intermolecular Forces

68.1K
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...
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Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

25.9K
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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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The Volumetric Source Function: Looking Inside van der Waals Interactions.

Christian Tantardini1, Adam A L Michalchuk2,3, Artem Samtsevich4

  • 1Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow, 121025, Russian Federation. christiantantardini@ymail.com.

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Researchers developed a new quantum chemical tool, the volumetric source function, to analyze van der Waals interactions at the atomic level. This method enhances understanding of intermolecular forces in chemistry and biology.

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Area of Science:

  • Quantum Chemistry
  • Chemical Physics
  • Materials Science

Background:

  • Van der Waals interactions are crucial for biological, chemical, and physical phenomena.
  • Identifying these interactions often involves analyzing the reduced density gradient from Density Functional Theory.

Purpose of the Study:

  • To extend Bader's Quantum Theory of Atoms in Molecules by incorporating reduced density gradient analysis.
  • To introduce a novel quantum chemical topological tool for analyzing van der Waals interactions.

Main Methods:

  • Developed an extension of Bader's Quantum Theory of Atoms in Molecules.
  • Combined this with reduced density gradient analysis.
  • Implemented a new algorithm for the volumetric source function in the CRITIC2 code.

Main Results:

  • Introduced the volumetric source function, a new tool for analyzing van der Waals interactions.
  • Demonstrated the technique's ability to provide atomic-level insight into these interactions.
  • Successfully tested the algorithm on molecular crystals like acetone, adipic, and maleic acids.

Conclusions:

  • The volumetric source function offers the first method to apply source function analysis to van der Waals interactions.
  • This novel technique provides unprecedented opportunities for studying intermolecular interactions.
  • Applications include crystal engineering, drug design, and understanding bio-macromolecular processes.