Quantification of Dipolar Contribution and Modeling of Green Polar Fluids with the Polar Cubic-Plus-Association Equation of State

Chenyang Zhu, Maogang He, Xiangyang Liu*, Georgios M. Kontogeorgis, Xiaodong Liang*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

Abstract

Water, alcohols, ketones, esters, and ionic liquids are usually ranked as green solvents. There is still no consensus how to model these substances in the best manner due to their strong polarities. In this work, with a newly developed polar Cubic-Plus-Association equation of state (PCPA EoS), the influence of the dipole-dipole interaction on thermophysical properties is investigated for associating fluids (water and alcohols), polar nonassociating fluids (hydrogen sulfide, ketones, and esters), and ionic liquids. Special attention is paid to the heat capacity, which is difficult to model as a so-called second-order derivative property. The correlation capabilities of PCPA and CPA are first compared for vapor pressure, liquid density, and heat capacity for a primary evaluation of the dipole-dipole interaction. Then the contributions to residual heat capacity are estimated and compared for the individual terms of PCPA reflecting different molecular interactions. It is found that the contributions from the dipole-dipole interaction are negligible for associating compounds, while they are very important for both polar nonassociating fluids and ionic liquids as accurate heat capacities can be correlated only after they are counted in the model.
Original languageEnglish
JournalACS Sustainable Chemistry and Engineering
Volume9
Issue number22
Pages (from-to)7602-7619
ISSN2168-0485
DOIs
Publication statusPublished - 2021

Keywords

  • Green chemistry
  • Polar fluid
  • Dipolar contribution
  • Polar Cubic-Plus-Association (PCPA)
  • Heat capacity

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