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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

An iSAFT density functional theory for associating polyatomic molecules.

Adam Bymaster1, Walter G Chapman

  • 1Department of Chemical and Biomolecular Engineering, Rice University, 6100 South Main, Houston, Texas 77005, USA.

The Journal of Physical Chemistry. B
|September 10, 2010
PubMed
Summary
This summary is machine-generated.

The statistical associating fluid theory (SAFT) now models complex polyatomic molecules, accurately predicting fluid behavior near surfaces and in bulk conditions. This advancement is crucial for understanding reversible bonding

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Statistical Mechanics

Background:

  • Modeling complex molecular systems requires advanced theoretical frameworks.
  • Existing theories may not fully capture the behavior of associating polyatomic molecules.

Purpose of the Study:

  • To extend the inhomogeneous statistical associating fluid theory (iSAFT) to polyatomic molecular systems.
  • To provide an accurate method for modeling diverse associating systems and their properties.

Main Methods:

  • Utilized the inhomogeneous form of the association functional within iSAFT.
  • Applied the extended theory to investigate systems near surfaces and in bulk conditions.

Main Results:

  • Demonstrated iSAFT's capability to model a wide range of associating polyatomic systems.
  • Showcased accurate predictions for fluid behavior under various conditions, including near surfaces.

Conclusions:

  • The extended iSAFT accurately models complex associating polyatomic systems.
  • Reversible bonding significantly influences fluid structure, molecular connectivity, and phase behavior.