TY - JOUR
T1 - Solid Liquid Equilibrium of Cellobiose, Sucrose, and Maltose Monohydrate in Ionic Liquids
T2 - Experimental and Quantum Chemical Insights
AU - Mohan, Mood
AU - Banerjee, Tamal
AU - Goud, Vaibhav V.
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/9/8
Y1 - 2016/9/8
N2 - As a substitute of fossil fuels, lignocellulosic biomass is a potential feedstock for the production of energy and value-added chemicals. The present work reports the solubility (solid-liquid equilibria, SLE) of disaccharides, namely, d-(+)-cellobiose, sucrose, and maltose monohydrate in two ionic liquids (ILs) by a combined approach using experiments and predictions with the continuum solvation model. The screened ILs, namely, 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]) and tris(2-hydroxyethyl)methylammonium methylsulfate [TMA][MeSO4], were then used as solvents to measure the SLE at a temperature range of 302.15-353.15 K. The IL [EMIM][SCN] gave a higher solubility as compared to [TMA][MeSO4] irrespective of the disaccharide. The solubility trend within the disaccharide was similar in both the ILs, and it followed: maltose monohydrate > sucrose > d-(+)-cellobiose. The interactions were further confirmed from the quantum chemical calculations by investigating the interaction energy and HOMO-LUMO energy gap between ILs and disaccharides. The thermodynamic function of dissolution such as Δdissol.oH gave positive values for all of the systems, thereby indicating an endothermic process. Experimental solubility data were also successfully correlated with the local thermodynamic models such as nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) which gave a deviation of less than 5%.
AB - As a substitute of fossil fuels, lignocellulosic biomass is a potential feedstock for the production of energy and value-added chemicals. The present work reports the solubility (solid-liquid equilibria, SLE) of disaccharides, namely, d-(+)-cellobiose, sucrose, and maltose monohydrate in two ionic liquids (ILs) by a combined approach using experiments and predictions with the continuum solvation model. The screened ILs, namely, 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]) and tris(2-hydroxyethyl)methylammonium methylsulfate [TMA][MeSO4], were then used as solvents to measure the SLE at a temperature range of 302.15-353.15 K. The IL [EMIM][SCN] gave a higher solubility as compared to [TMA][MeSO4] irrespective of the disaccharide. The solubility trend within the disaccharide was similar in both the ILs, and it followed: maltose monohydrate > sucrose > d-(+)-cellobiose. The interactions were further confirmed from the quantum chemical calculations by investigating the interaction energy and HOMO-LUMO energy gap between ILs and disaccharides. The thermodynamic function of dissolution such as Δdissol.oH gave positive values for all of the systems, thereby indicating an endothermic process. Experimental solubility data were also successfully correlated with the local thermodynamic models such as nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) which gave a deviation of less than 5%.
UR - http://www.scopus.com/inward/record.url?scp=84986596561&partnerID=8YFLogxK
U2 - 10.1021/acs.jced.5b00914
DO - 10.1021/acs.jced.5b00914
M3 - Article
AN - SCOPUS:84986596561
SN - 0021-9568
VL - 61
SP - 2923
EP - 2932
JO - Journal of Chemical and Engineering Data
JF - Journal of Chemical and Engineering Data
IS - 9
ER -