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Related Concept Videos

Adsorption Isotherms I01:29

Adsorption Isotherms I

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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...
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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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Adsorption Isotherms II01:25

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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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In certain chromatographic separations, solutes transfer between the mobile phase and the stationary phase via sorption, which typically refers to the process of adsorption. For many chromatographic systems, the sorption process often depends on the polarity of the compounds—an expression of the overall dipole moment within the molecule. During the separation process, there is competition between the solute and solvent for adsorption to the stationary phase. Highly polar compounds and...
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Monitoring Protein Adsorption with Solid-state Nanopores
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Surface Adsorption in Nonpolarizable Atomic Models.

Jonathan K Whitmer1,2,3, Abhijeet A Joshi1, Rebecca J Carlton1

  • 1Department of Chemical and Biological Engineering, University of Wisconsin , Madison, Wisconsin 53706-1691, United States.

Journal of Chemical Theory and Computation
|November 20, 2015
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Summary
This summary is machine-generated.

Atomistic models can now capture Hofmeister effects using computationally inexpensive "hard" ion models. The choice of water model significantly impacts simulations of ionic solutions and protein behavior.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Biophysics

Background:

  • Ionic solutions exhibit species-dependent properties like surface tension and protein salting-out, often described by the Hofmeister series.
  • Accurately modeling these Hofmeister effects requires sophisticated atomistic simulations, particularly concerning the role of water models.

Purpose of the Study:

  • To develop computationally inexpensive "hard" ionic models that rigorously capture Hofmeister effects without dynamic polarization.
  • To investigate the critical influence of different water models on simulating ionic solution properties.
  • To determine the contributions to ionic surface free energies and validate models against existing data.

Main Methods:

  • Performed atomistic simulations using "hard" ionic models and various water models.
  • Quantified ion-dependent surface attraction for the halide series (Cl-, Br-, I-).
  • Calculated ionic surface free energies and compared simulation results with established methods.

Main Results:

  • Demonstrated that "hard" ionic models combined with a thermodynamically accurate water model (TIP4Q) can reproduce Hofmeister effects.
  • Showcased the significant impact of water model selection on simulating ionic surface properties.
  • Observed simulation results for iodide adsorption consistent with previous advanced molecular dynamics and density-functional theory calculations.

Conclusions:

  • The choice of water model is crucial for accurately simulating Hofmeister effects in ionic solutions.
  • Thermodynamically accurate water models are essential for capturing subtle ion-specific behaviors in atomistic simulations.
  • Computationally efficient "hard" ion models can be effectively employed with appropriate water models to study complex ionic phenomena.