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

نویسندگان

  • Veronika Zeindlhofer
  • Diana Khlan
  • Katharina Bica
  • Christian Schröder
چکیده

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.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Interaction and micellar behavior of aqueous mixtures of surface active ionic liquid and cationic surfactant: experimental and theoretical studies

The interaction between an ionic liquid (1-dodecyl-3-methylimidazolium bromide or IL) and cationic surfactant (dodecyltrimethylammonium bromide (DTAB)) in aqueous solution has been investigated at various mole fractions and temperature 30 ˚C using experimental and theoretical methods. The critical micelle concentration (CMC) of pure components and their binary mixtures, mixed micellar compositi...

متن کامل

Preferential Solvation of Fenofibrate in (Ethanol or Acetone) + Water Mixtures at 298.15 K

The aim of this communication was to expand the results of numerical analyses performed by Sun et al. on their experimental solubility of fenofibrate in aqueous mixtures of ethanol and acetone at 298.15 K, in terms of the evaluation of the preferential solvation of this compound by the organic solvents and water in the saturated mixtures based on the inverse Kirkwood-Buff integrals (IKBI). ...

متن کامل

Electrical Conductivity Studies of 1-Butyl-3-methylimidazolium Salicylate as an Active Pharmaceutical Ingredient Ionic Liquid (API-IL) in Aqueous Amino Acids Solutions

The molar conductivity data of 1-butyl-3-methylimidazolium salicylate, [BMIm][Sal] as an active pharmaceutical ingredient ionic liquid (API-IL) have been determined in water and aqueous solutions of amino acids, glycine and L-alanine at T= (288.15 to 318.15) K. The molar conductivity data were analyzed by low concentration Chemical Model (lcCM) and limiting molar conductivities ( ), ion associa...

متن کامل

Thermodynamic Study of L-alanine in Aqueous Solutions of 1-Hexyl-3-Methylimidazolium Ibuprofenate as an Active Pharmaceutical Ingredient Ionic Liquid (API-IL)

The present work reported density, viscosity, speed of sound, electrical conductivity and refractive index data of L-alanine in the aqueous solutions of 1-hexyl-3-methylimidazolium ibuprofenate at T= 298.15 K. Using the measured data, partial molar volume of transfer ( ), partial molar isentropic compressibility of transfer ( ), viscosity B-coefficient of transfer (∆traB), ion association const...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • RSC advances

دوره 7 6  شماره 

صفحات  -

تاریخ انتشار 2017