Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures

RSC Advances
Veronika ZeindlhoferC Schröder

Abstract

In this paper, we investigate the solvation of coffee ingredients including caffeine, gallic acid as representative for phenolic compounds and quercetin as representative for flavonoids in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate [C2mim][OAc] at various concentrations. Due to the anisotropy of the solutes we show that classical Kirkwood-Buff theory is not appropriate to study solvation effects with increasing ionic liquid content. However, excess coordination numbers as well as the mean residence time of solvent molecules at the surface of the solutes can be determined by Voronoi tessellation. Since the volume of the hydration shells is also available by this method, solvation free energies will be discussed as a function of the ionic liquid concentration to yield a physical meaningful picture of solvation for the anisotropic solutes. Hydrogen bonding capabilities of the solutes and their relevance for experimental extraction yields from spent coffee grounds are also discussed.

References

Dec 1, 1995·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·J V Formica, W Regelson
Sep 1, 1996·Journal of Pharmaceutical Sciences·R E Coffman, D O Kildsig
Apr 26, 2003·Science·Timothy G O'Brien, Margaret F Kinnaird
Apr 4, 2006·Physiology & Behavior·Margriet Westerterp-PlantengaAngelo Tremblay
Sep 29, 2006·The Journal of Physical Chemistry. B·José N Canongia Lopes, Agílio A H Padua
Jan 16, 2007·Journal of Colloid and Interface Science·Ian GoodchildRichard K Heenan
Nov 29, 2007·Cell Biochemistry and Biophysics·Veronica PiercePaul E Smith
Dec 25, 2007·The Journal of Chemical Physics·C SchröderO Steinhauser
Dec 18, 2008·Applied Physiology, Nutrition, and Metabolism = Physiologie Appliquée, Nutrition Et Métabolisme·Rob M van Dam
May 16, 2009·Journal of Computational Chemistry·B R BrooksM Karplus
Nov 10, 2009·The Journal of Chemical Physics·G NeumayrO Steinhauser
May 5, 2011·Journal of Computational Chemistry·Vincent ZoeteOlivier Michielin
Aug 5, 2011·The Journal of Physical Chemistry. B·Letizia TavagnaccoJohn W Brady
Oct 1, 2011·The Journal of Physical Chemistry. B·Marta L S BatistaJoão A P Coutinho
Oct 25, 2011·Ecotoxicology and Environmental Safety·Sónia P M VenturaJoão A P Coutinho
Nov 5, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Namon HirunVimon Tantishaiyakul
Jun 14, 2012·Chemical Society Reviews·Mara G FreireLuís Paulo N Rebelo
Dec 15, 2012·The Journal of Physical Chemistry. B·Jonathan J BoothSeishi Shimizu
Jan 30, 2013·European Journal of Medicinal Chemistry·José TeixeiraFernanda Borges
Nov 6, 2013·Physical Chemistry Chemical Physics : PCCP·Seishi ShimizuSteven Abbott
Nov 14, 2013·Journal of Chemical Theory and Computation·Lei Huang, Benoît Roux
Dec 11, 2013·The Journal of Chemical Physics·Bhanita Sharma, Sandip Paul
Aug 22, 2014·The Journal of Physical Chemistry. B·Seishi Shimizu, Nobuyuki Matubayasi
Feb 14, 2015·Physical Chemistry Chemical Physics : PCCP·Volker LeschJens Smiatek
May 15, 2015·Physical Chemistry Chemical Physics : PCCP·Joshua E S J ReidSeishi Shimizu
Jul 30, 2015·Food & Function·Seishi Shimizu
Sep 18, 2015·Green Chemistry : an International Journal and Green Chemistry Resource : GC·Ana Filipa M CláudioJoão A P Coutinho
Dec 8, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Volker LeschJens Smiatek
Aug 2, 2016·Neurobiology of Aging·Moonhee LeePatrick L McGeer

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Citations

Jul 25, 2017·Physical Chemistry Chemical Physics : PCCP·Diddo DiddensJens Smiatek
Apr 12, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jens Smiatek
Aug 19, 2017·Physical Chemistry Chemical Physics : PCCP·Thomas W J NicolSeishi Shimizu
Dec 10, 2019·Physical Chemistry Chemical Physics : PCCP·Ivan Pires de Oliveira, Leandro Martínez

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