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Related Concept Videos

Adsorption Isotherms II01:25

Adsorption Isotherms II

Brunauer, Emmett, and Teller (BET) introduced a theory in 1938 that modified Langmuir's assumptions to explain multilayer physical adsorption. This theory is applicable to Type II isotherms and provides a more realistic picture of adsorption processes. The BET theory assumes a uniform solid surface with localized adsorption sites, where adsorption at one site doesn't affect adsorption at neighboring sites. This theory also allows for the possibility of additional molecules being adsorbed on top...
Adsorption of Gases on Solids01:28

Adsorption of Gases on Solids

Adsorption is a process where molecules, known as the adsorbates, accumulate on a surface, which is referred to as the adsorbent or substrate. Occurring at the solid-gas interface, this phenomenon is crucial in various scientific and industrial contexts. The reverse of adsorption is desorption.Two types of adsorptions exist: physical (physisorption) and chemical (chemisorption). Physisorption involves gas molecules held to the solid's surface by relatively weak intermolecular van der Waals...
Adsorption Isotherms I01:29

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Van der Waals Equation01:10

Van der Waals Equation

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Hydrogen Bonds01:04

Hydrogen Bonds

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Hydrogen Bonds

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Published on: March 29, 2016

Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials.

Serguei Patchkovskii1, Thomas Heine

  • 1Steacie Institute for Molecular Sciences, NRC, 100 Sussex Drive, Ottawa, Ontario, Canada. serguei.patchkovskii@nrc.ca

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|November 13, 2009
PubMed
Summary

We introduce a finite-temperature quantized density-functional theory (QLDFT) for atomic liquids. This new method, with two approximations (LIE-0 and LIE-1), accurately models quantum effects in hydrogen fluids.

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Area of Science:

  • Quantum chemistry
  • Statistical mechanics
  • Materials science

Background:

  • Accurate modeling of atomic and molecular liquids requires accounting for quantum effects.
  • Existing density-functional theories often struggle with finite-temperature quantum phenomena.

Purpose of the Study:

  • To develop a finite-temperature quantized version of density-functional theory (QLDFT) for atomic and molecular liquids.
  • To introduce and evaluate approximations for the excess functional within QLDFT.

Main Methods:

  • Developed a QLDFT framework based on Kohn-Sham partitioning of free energy.
  • Introduced a noninteracting reference fluid obeying Maxwell-Boltzmann statistics.
  • Presented two approximations for the excess functional: LIE-0 and LIE-1.

Main Results:

  • Both LIE-0 and LIE-1 accurately capture direct quantum effects on adsorption free energy in hydrogen systems.
  • LIE-1 provides a better description of fluid structure and classical packing effects compared to LIE-0.
  • Results were validated against classical molecular-dynamics simulations.

Conclusions:

  • The developed LIE-QLDFT framework offers a promising approach for studying quantum fluids.
  • LIE-1 approximation shows superior performance in describing both quantum and classical aspects of fluid behavior.
  • The QLDFT implementation is publicly available under the GNU license.