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A general mixture equation of state for double bonding carboxylic acids with ≥2 association sites. | LitMetric

A general mixture equation of state for double bonding carboxylic acids with ≥2 association sites.

J Chem Phys

ExxonMobil Research and Engineering, 22777 Springwoods Village Parkway, Spring, Texas 77389, USA.

Published: May 2018

AI Article Synopsis

  • The paper presents a new multi-component solution to Wertheim's thermodynamic perturbation theory that allows molecules to form cyclic double bonds without restricting them to a simple 2-site association model.
  • It allows molecules in a mixture to have varying numbers of donor and acceptor sites while limiting them to one pair of double bonding sites and considers hydrogen bond cooperativity.
  • The new approach was applied to models of carboxylic acids, showing that the 3-site association model significantly alters predicted hydrogen bonding structures and that cooperativity impacts the liquid phase's hydrogen bonding behavior.

Article Abstract

In this paper, we obtain the first general multi-component solution to Wertheim's thermodynamic perturbation theory for the case that molecules can participate in cyclic double bonds. In contrast to previous authors, we do not restrict double bonding molecules to a 2-site association scheme. Each molecule in a multi-component mixture can have an arbitrary number of donor and acceptor association sites. The one restriction on the theory is that molecules can have at most one pair of double bonding sites. We also incorporate the effect of hydrogen bond cooperativity in cyclic double bonds. We then apply this new association theory to 2-site and 3-site models for carboxylic acids within the polar perturbed chain statistical associating fluid theory equation of state. We demonstrate the accuracy of the approach by comparison to both pure and multi-component phase equilibria data. It is demonstrated that the 3-site association model gives substantially a different hydrogen bonding structure than a 2-site approach. We also demonstrate that inclusion of hydrogen bond cooperativity has a substantial effect on a liquid phase hydrogen bonding structure.

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Source
http://dx.doi.org/10.1063/1.5024684DOI Listing

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