Thermodynamic modeling of ionic liquid systems: development and detailed overview of novel methodology based on the PC-SAFT

The Journal of Physical Chemistry. B
Kamil Paduszyński, Urszula Domańska

Abstract

We present the results of an extensive study on a novel approach of modeling ionic liquids (ILs) and their mixtures with molecular compounds, incorporating perturbed-chain statistical associating fluid theory (PC-SAFT). PC-SAFT was used to calculate the thermodynamic properties of different homologous series of ILs based on the bis(trifluormethylsulfonyl)imide anion ([NTf2]). First, pure fluid parameters were obtained for each IL by means of fitting the model predictions to experimental liquid densities over a broad range of temperature and pressure. The reliability and physical significance of the parameters as well as the employed molecular scheme were tested by calculation of density, vapor pressure, and other properties of pure ILs (e.g., critical properties, normal boiling point). Additionally, the surface tension of pure ILs was calculated by coupling the PC-SAFT equation of state with density gradient theory (DGT). All correlated/predicted results were compared with literature experimental or simulation data. Afterward, we attempted to model various thermodynamic properties of some binary systems composed of IL and organic solvent or water. The properties under study were the binary vapor-liquid, liquid-liquid, and solid...Continue Reading

References

Feb 24, 2006·The Journal of Physical Chemistry. B·José N A Canongia Lopes, Agílio A H Pádua
Aug 2, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Thorsten KöddermannRalf Ludwig
Jan 17, 2008·Chemical Society Reviews·Natalia V Plechkova, Kenneth R Seddon
Jun 19, 2009·The Journal of Physical Chemistry. B·Marianela Martín-BetancourtLuis F Rull
May 17, 2011·The Journal of Physical Chemistry. B·Thijs van WestenJoachim Gross
Sep 16, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Edward J Maginn
Mar 30, 2012·Faraday Discussions·Katharina WendlerLuigi Delle Site

Citations

Jul 16, 2014·The Journal of Physical Chemistry. B·R MiriH Hellevang
Mar 15, 2013·The Journal of Physical Chemistry. B·Kamil PaduszyńskiUrszula Domańska
Jun 22, 2012·The Journal of Physical Chemistry. B·Urszula DomańskaMarek Królikowski
May 30, 2014·Molecular Pharmaceutics·Anke PrudicGabriele Sadowski
Oct 10, 2018·Chemical Society Reviews·Chunyan MaXiaoyan Ji
Apr 6, 2018·Physical Chemistry Chemical Physics : PCCP·Preeti Jain, Anil Kumar

Related Concepts

Solvents
Thermodynamics
Two-Parameter Models
Ionic Liquids
Centrifugation, Density Gradient
Imides
Interleukin-1
Literature
Surface
Pancreatic Carcinoma

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Alzheimer's Disease: MS4A

Variants within the membrane-spanning 4-domains subfamily A (MS4A) gene cluster have recently been implicated in Alzheimer's disease in genome-wide association studies. Here is the latest research on Alzheimer's disease and MS4A.

Pediculosis pubis

Pediculosis pubis is a disease caused by a parasitic insect known as Pthirus pubis, which infests human pubic hair, as well as other areas with hair including eye lashes. Here is the latest research.

Rh Isoimmunization

Rh isoimmunization is a potentially preventable condition that occasionally is associated with significant perinatal morbidity or mortality. Discover the latest research on Rh Isoimmunization here.

Genetic Screens in iPSC-derived Brain Cells

Genetic screening is a critical tool that can be employed to define and understand gene function and interaction. This feed focuses on genetic screens conducted using induced pluripotent stem cell (iPSC)-derived brain cells. It also follows CRISPR-Cas9 approaches to generating genetic mutants as a means of understanding the effect of genetics on phenotype.

Enzyme Evolution

This feed focuses on molecular models of enzyme evolution and new approaches (such as adaptive laboratory evolution) to metabolic engineering of microorganisms. Here is the latest research.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Pharmacology of Proteinopathies

This feed focuses on the pharmacology of proteinopathies - diseases in which proteins abnormally aggregate (i.e. Alzheimer’s, Parkinson’s, etc.). Discover the latest research in this field with this feed.

Alignment-free Sequence Analysis Tools

Alignment-free sequence analyses have been applied to problems ranging from whole-genome phylogeny to the classification of protein families, identification of horizontally transferred genes, and detection of recombined sequences. Here is the latest research.