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Related Concept Videos

Polymer Classification: Crystallinity01:21

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Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
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Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

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Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
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Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5
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Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers.

Wesley J Morgan1,2, Dylan M Anstine2,3, Coray M Colina2,3,4

  • 1Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611, United States.

The Journal of Physical Chemistry. B
|August 15, 2022
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Summary
This summary is machine-generated.

Adsorption temperature significantly impacts how polymers of intrinsic microporosity (PIMs) take up gases and rearrange structurally. Understanding this behavior is key for optimizing gas storage and separation applications using PIMs.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Polymers of intrinsic microporosity (PIMs) exhibit unique structural properties beneficial for gas adsorption.
  • The influence of adsorption temperature on PIM structural dynamics and gas uptake remains an area requiring detailed investigation.
  • Understanding adsorbate-induced structural changes is crucial for designing efficient gas separation and storage materials.

Purpose of the Study:

  • To investigate the effect of adsorption temperature on gas uptake and structural rearrangement in amorphous PIM-1.
  • To compare simulation methods (rigid vs. flexible framework) for capturing temperature-dependent PIM behavior.
  • To model the temperature-dependent deformation mechanisms in PIM-1.

Main Methods:

  • Atomistic molecular simulations, including Grand Canonical Monte Carlo (GCMC) with rigid framework approximation.
  • Combined Monte Carlo/Molecular Dynamics (MC/MD) approach to incorporate framework flexibility.
  • Generation of single-component gas adsorption isotherms for various gases (CH4, C2H4, C2H6, C3H6, C3H8, CO2) from 250-400 K.

Main Results:

  • A quadratic model was developed to describe PIM-1 swelling mechanisms: thermal expansion and increased propensity to swell with gas uptake.
  • Simulations revealed temperature-dependent structural rearrangement in PIM-1.
  • Case studies demonstrated the impact of temperature on methane storage (PTSA) and syngas separation, identifying a ~400 K threshold for negligible swelling.

Conclusions:

  • Adsorption temperature is a critical parameter influencing gas uptake and structural deformation in PIMs.
  • Flexible framework simulations are essential for accurately capturing adsorbate-induced structural changes.
  • The findings provide valuable insights for optimizing PIM-based technologies in gas storage and separation applications.