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Adsorption Isotherms I01:29

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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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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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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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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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Detection and Recovery of Palladium, Gold and Cobalt Metals from the Urban Mine Using Novel Sensors/Adsorbents Designated with Nanoscale Wagon-wheel-shaped Pores
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Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods.

Nathan A Mahynski1, Vincent K Shen1

  • 1Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8320, USA.

The Journal of Chemical Physics
|November 10, 2016
PubMed
Summary

We developed a new simulation method to study how fluids interact with flexible porous materials. This approach enhances the selective capture of larger molecules by tuning fluid-solid interactions, improving separation processes.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical engineering

Background:

  • Studying multicomponent fluid adsorption in flexible porous materials is crucial for separation and storage applications.
  • Understanding the free energy landscape of fluid-solid interactions is key to predicting adsorption behavior.
  • Existing methods often lack the flexibility to handle complex solid structures and arbitrary fluid compositions.

Purpose of the Study:

  • To present an extensible flat-histogram Monte Carlo simulation methodology for multicomponent fluids in flexible porous solids.
  • To enable the calculation of the complete free energy landscape for confined fluid-solid systems.
  • To investigate mechanisms for enhanced selective adsorption in such systems.

Main Methods:

  • Developed an extensible flat-histogram Monte Carlo simulation approach.
  • Applied the methodology to a coarse-grained binary fluid interacting with Hookean solids.
  • Analyzed the free energy landscape and inhomogeneous fluid structure within the pores.

Main Results:

  • The methodology successfully obtains the complete free energy landscape for various fluid compositions.
  • Tuning fluid-solid interaction ranges induces inhomogeneous fluid structures that enhance selectivity.
  • Maximum selectivity enhancement was observed at low to intermediate pressures, particularly for dilute larger species.

Conclusions:

  • The developed simulation methodology is versatile for studying fluid adsorption in flexible porous materials.
  • Cooperative adsorption mechanisms can significantly enhance the selective capture of minor components.
  • This work provides a pathway for designing materials with improved separation capabilities for complex mixtures.