Thermodynamic insights in the separation of cellulose/hemicellulose components from lignocellulosic biomass using ionic liquids

Mood Mohan, Chilukoti Balaji, Vaibhav V. Goud, Tamal Banerjee

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

This work reports on the ionic liquid (IL) based separation of cellulose/hemicellulose from lignocellulosic biomass, by means of macroscale predictions using the COnductor like Screening MOdel for Real Solvents (COSMO-RS) model that is based on a statistical mechanical framework. For the benchmarking studies the experimental infinite dilution activity coefficient values for 13 components were predicted in 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulphonyl}imide with an average absolute deviation (%AAD) of 15 %. Further, the solid-liquid equilibria of glucose, fructose, galactose, and xylose in [EMIM][EtSO4] and Aliquat®336 were predicted successfully with 15 % root-mean-square deviation. Afterwards, the selectivities were predicted at infinite dilution for cellulose/hemicellulose in 1,156 ILs with a combination of 34 cations and 34 anions. Based on these values, the ammonium-based ILs 1-methyl-4-aminotriazolium hexafluorophosphate [14MATAZ][PF6] and 4-aminotriazolium bis(oxalato(2)borate) [4ATAZ][BOB] were found to be good candidates for cellulose and hemicellulose extraction, respectively. The ILs selected using the COSMO-RS methodology were then studied qualitatively in terms of interaction energies and HOMO-LUMO energy gap. The binding energy for [1-methyl-4-aminotriazolium][PF6] + cellulose and [4-aminotriazolium][BOB] + cellulose systems are higher as compared with IL + cellulose + hemicellulose, indicating greater stability.

Original languageEnglish
Article number295
Pages (from-to)538-557
Number of pages20
JournalJournal of Solution Chemistry
Volume44
Issue number3-4
DOIs
StatePublished - Apr 1 2015
Externally publishedYes

Keywords

  • COSMO-RS
  • Cellulose
  • HOMO-LUMO
  • Hemicellulose
  • Ionic liquid

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