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Related Concept Videos

Adsorption Isotherms I01:29

Adsorption Isotherms I

Adsorption isotherms are mathematical models that describe how molecules in a gas or liquid phase interact with surfaces. Two of the most common isotherm models are the Langmuir and Freundlich isotherms, which relate to Type I monolayer chemisorption. The Langmuir model is based on four key assumptions:• Adsorption cannot exceed monolayer coverage.• All surface sites are equivalent.• Molecules adsorb only at vacant sites.• There are no interactions between adsorbed molecules.Consider the...
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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...
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The crystal lattice structure of a material allows us to determine how many molecules exist in its unit cell. With this information, alongside the unit-cell parameters - three distance parameters (a, b, c) and three angular parameters (α, β, γ).Density (ρ) = (Z × M) / (a × b × c × NA)where:Z is the number of formula units per unit cellM is the molar mass of the substancea, b, and c are the edge lengths of the unit cellNA is Avogadro’s numberFor a simple cubic lattice, atoms are located only at...
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Lattice energy represents the energy released when gaseous cations and anions combine to form an ionic solid, reflecting the strength of electrostatic interactions within the crystal. This process is fundamentally governed by Coulombic attraction between oppositely charged ions, where the potential energy varies inversely with the interionic distance and directly with the product of ionic charges. As ions approach one another, the electrostatic energy becomes increasingly negative, indicating a...
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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...
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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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...

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Updated: Jun 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

A new lattice density functional theory for polymer adsorption at solid-liquid interface.

Xueqian Chen1, Lei Sun, Honglai Liu

  • 1Department of Chemistry and State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China.

The Journal of Chemical Physics
|August 7, 2009
PubMed
Summary
This summary is machine-generated.

We developed a new lattice density functional theory to model polymer solutions at interfaces. This theory accurately predicts polymer adsorption by considering chain connectivity and interactions, aligning well with simulation data.

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Area of Science:

  • Polymer Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding polymer behavior at interfaces is crucial for materials design.
  • Existing models often struggle to capture complex chain connectivity and interactions.

Purpose of the Study:

  • To develop a novel lattice density functional theory (DFT) for polymer solutions at the solid-liquid interface.
  • To accurately model polymer adsorption phenomena.

Main Methods:

  • Developed a Helmholtz free-energy functional incorporating ideal chain and excess contributions.
  • Utilized local and weighted density approximations for entropy and energy.
  • Employed Mayer function and propagator formalism to determine segment-density distributions.

Main Results:

  • The new lattice DFT accounts for nearest-neighbor interactions and long-range correlations.
  • Predicted segment-density distributions for various polymer conformations (trains, tails, loops).
  • Model predictions show good agreement with simulation results for polymer adsorption.

Conclusions:

  • The weighted density approximation effectively captures segment-segment correlations.
  • The theory provides a rational framework for understanding the balance between energy and conformational entropy in polymer adsorption.
  • This DFT offers a valuable tool for predicting polymer behavior at interfaces.