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Related Concept Videos

Van der Waals Equation01:10

Van der Waals Equation

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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.
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Water: A Bronsted-Lowry Acid and Base02:30

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The reaction between a Brønsted-Lowry acid and water is called acid ionization. For example, when hydrogen fluoride dissolves in water and ionizes, protons are transferred from hydrogen fluoride molecules to water molecules, yielding hydronium ions and fluoride ions:
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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.
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Density00:56

Density

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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Solubility Equilibria: Ionic Product of Water01:16

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Pure water is a weak electrolyte; only a small amount ionizes into hydrogen and hydroxide ions. At any given temperature, the concentration of undissociated water is almost constant, so the ionic product of water is the product of the hydrogen and hydroxide ion concentrations, denoted as Kw. The square root of Kw gives the individual ion concentrations.
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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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Perspective: How good is DFT for water?

Michael J Gillan1, Dario Alfè1, Angelos Michaelides1

  • 1London Centre for Nanotechnology, Gordon St., London WC1H 0AH, United Kingdom.

The Journal of Chemical Physics
|April 10, 2016
PubMed
Summary
This summary is machine-generated.

Density functional theory (DFT) approximations struggle with accurately describing water systems. This review examines how exchange-correlation (XC) functionals, especially with dispersion interactions, impact water properties, offering a scoring system for improved accuracy.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Kohn-Sham density functional theory (DFT) is vital for studying aqueous systems across various scientific disciplines.
  • Current exchange-correlation (XC) functional approximations often yield unsatisfactory accuracy for pure water properties.
  • Dispersion interactions improve descriptions but lead to significant disagreements among methods.

Purpose of the Study:

  • To review DFT studies on water clusters, ice, and liquid water.
  • To elucidate how XC functional approximations and dispersion inclusion affect water system descriptions.
  • To identify crucial factors for accurate modeling of water properties.

Main Methods:

  • Review of published DFT research focusing on water systems.
  • Analysis of the impact of different exchange-correlation (XC) functional approximations.
  • Evaluation of the role of dispersion interactions and their various representations.

Main Results:

  • Dispersion interactions are critical for accurately describing structural balances in water systems, including liquid water.
  • The choice of semi-local or hybrid functionals is crucial for dispersion-inclusive methods due to exchange-overlap interactions.
  • Significant differences exist between various dispersion representations and beyond-2-body errors in XC functionals.

Conclusions:

  • Accurate modeling of water requires careful selection of XC functionals and appropriate inclusion of dispersion.
  • A proposed scoring system can rate XC functional performance for water systems.
  • Future developments should focus on improving XC functionals and dispersion models for aqueous systems.