287
15. Wyman CE et al (2005) Coordinated development of leading biomass pretreatment technologies. Bioresour Technol 96:1959–1966
16. Song J, Fan H, Ma J, Han B (2013) Conversion of glucose and cellulose into value-added
products in water and ionic liquids. Green Chem 15:2619–2635
17. Mishra DK et al (2017) MnCo2O4 spinel supported ruthenium catalyst for air-oxidation of
HMF to FDCA under aqueous phase and base-free conditions. Green Chem 19:1619–1623
18. James OO et al (2010) Towards the conversion of carbohydrate biomass feedstocks to biofuels
via hydroxymethylfurfural. Energy Environ Sci 3:1833–1850
19. Tang J et al (2017) Insights into the kinetics and reaction network of aluminum chloridecatalyzed conversion of glucose in NaCl-H2O/THF biphasic system. ACS Catal 7:256–266
20. Xin H et al (2017) Dehydration of glucose to 5-hydroxymethylfurfural and 5-ethoxymethylfurfural by combining Lewis and Brønsted acid. RSC Adv 7:41546–41551
21. Yang G, Pidko EA, Hensen EJM (2013) The mechanism of glucose isomerization to fructose
over Sn-BEA zeolite : a periodic density functional theory study. ChemSusChem 6:1688–1696
22. Gounder R-B, Davis ME (2013) Titanium-beta zeolites catalyze the stereospecific isomerization of D-glucose to L-sorbose via intramolecular C5−C1 hydride shift. ACS Catal
3:1469–1476
23. Li G, Pidko EA, Hensen EJM (2016) A periodic DFT study of glucose to fructose isomerization on tungstite (WO3·H2O): influence of group IV − VI dopants and cooperativity with
hydroxyl groups. ACS Catal 6:4162–4169
24. Yang G, Pidko EA, Hensen EJM (2012) Mechanism of Bronsted acid-catalyzed conversion of
carbohydrates. J Catal 295:122–132
25. Delidovich I, Palkovits R (2014) Catalytic activity and stability of hydrophobic Mg-Al
hydrotalcites in the continuous aqueous-phase isomerization of glucose into fructose. Cat Sci
Technol 4:4322–4329
26. Delidovich I, Palkovits R (2015) Structure-performance correlations of Mg-Al hydrotalcite
catalysts for the isomerization of glucose into fructose. J Catal 327:1–9
27. Zhang X et al (2019) Glucose aqueous isomerization catalyzed by basic ionic liquids. ACS
Sustain Chem Eng 7:13247–13256
28. Li X, Jia P, Wang T (2016) Furfural: a promising platform compound for sustainable production of C4 and C5 chemicals. ACS Catal 6:7621–7640
29. Kim SB et al (2011) Dehydration of D-xylose into furfural over H-zeolites. Korean J Chem
Eng 28:710–716
30. Bhaumik P, Dhepe PL (2014) Effects of careful designing of SAPO-44 catalysts on the efficient synthesis of furfural. Catal Today 251:66–72
31. Lam E et al (2011) Carbocatalytic dehydration of xylose to furfural in water. Carbon N Y
50:1033–1043
32. Larreategui A, Requies J, Güemez MB, Arias PL (2011) Furfural production from xylose using
sulfonic ion-exchange resins (Amberlyst) and simultaneous stripping with nitrogen. Bioresour
Technol 102:7478–7485
33. Choudhary V, Pinar AB, Sandler SI, Vlachos DG, Lobo RF (2011) Xylose isomerization to
xylulose and its dehydration to furfural in aqueous media. ACS Catal 1:1724–1728
34. Wang M, Liu C, Li Q, Xu X (2015) Theoretical insight into the conversion of xylose to furfural
in the gas phase and water. J Mol Model 21:296
35. Chheda JN, Huber GW, Dumesic JA (2007) Liquid-phase catalytic processing of biomassderived oxygenated hydrocarbons to fuels and chemicals. Angew Chem Int Ed Engl
46:7164–7183
36. Chen J et al (2013) Immobilized Ru clusters in nanosized mesoporous zirconium silica for the
aqueous hydrogenation of furan derivatives at room temperature. ChemCatChem 5:2822–2826
37. Chatterjee M, Ishizaka T, Kawanami H (2014) Selective hydrogenation of 5-hydroxymethylfurfural to 2,5-bis-(hydroxymethyl)furan using Pt/MCM-41 in an aqueous medium: a simple
approach. Green Chem 16:4734–4739
Understanding Biomass Chemistry Using Multiscale Molecular Modeling Approach
15. Wyman CE et al (2005) Coordinated development of leading biomass pretreatment technologies. Bioresour Technol 96:1959–1966
16. Song J, Fan H, Ma J, Han B (2013) Conversion of glucose and cellulose into value-added
products in water and ionic liquids. Green Chem 15:2619–2635
17. Mishra DK et al (2017) MnCo2O4 spinel supported ruthenium catalyst for air-oxidation of
HMF to FDCA under aqueous phase and base-free conditions. Green Chem 19:1619–1623
18. James OO et al (2010) Towards the conversion of carbohydrate biomass feedstocks to biofuels
via hydroxymethylfurfural. Energy Environ Sci 3:1833–1850
19. Tang J et al (2017) Insights into the kinetics and reaction network of aluminum chloridecatalyzed conversion of glucose in NaCl-H2O/THF biphasic system. ACS Catal 7:256–266
20. Xin H et al (2017) Dehydration of glucose to 5-hydroxymethylfurfural and 5-ethoxymethylfurfural by combining Lewis and Brønsted acid. RSC Adv 7:41546–41551
21. Yang G, Pidko EA, Hensen EJM (2013) The mechanism of glucose isomerization to fructose
over Sn-BEA zeolite : a periodic density functional theory study. ChemSusChem 6:1688–1696
22. Gounder R-B, Davis ME (2013) Titanium-beta zeolites catalyze the stereospecific isomerization of D-glucose to L-sorbose via intramolecular C5−C1 hydride shift. ACS Catal
3:1469–1476
23. Li G, Pidko EA, Hensen EJM (2016) A periodic DFT study of glucose to fructose isomerization on tungstite (WO3·H2O): influence of group IV − VI dopants and cooperativity with
hydroxyl groups. ACS Catal 6:4162–4169
24. Yang G, Pidko EA, Hensen EJM (2012) Mechanism of Bronsted acid-catalyzed conversion of
carbohydrates. J Catal 295:122–132
25. Delidovich I, Palkovits R (2014) Catalytic activity and stability of hydrophobic Mg-Al
hydrotalcites in the continuous aqueous-phase isomerization of glucose into fructose. Cat Sci
Technol 4:4322–4329
26. Delidovich I, Palkovits R (2015) Structure-performance correlations of Mg-Al hydrotalcite
catalysts for the isomerization of glucose into fructose. J Catal 327:1–9
27. Zhang X et al (2019) Glucose aqueous isomerization catalyzed by basic ionic liquids. ACS
Sustain Chem Eng 7:13247–13256
28. Li X, Jia P, Wang T (2016) Furfural: a promising platform compound for sustainable production of C4 and C5 chemicals. ACS Catal 6:7621–7640
29. Kim SB et al (2011) Dehydration of D-xylose into furfural over H-zeolites. Korean J Chem
Eng 28:710–716
30. Bhaumik P, Dhepe PL (2014) Effects of careful designing of SAPO-44 catalysts on the efficient synthesis of furfural. Catal Today 251:66–72
31. Lam E et al (2011) Carbocatalytic dehydration of xylose to furfural in water. Carbon N Y
50:1033–1043
32. Larreategui A, Requies J, Güemez MB, Arias PL (2011) Furfural production from xylose using
sulfonic ion-exchange resins (Amberlyst) and simultaneous stripping with nitrogen. Bioresour
Technol 102:7478–7485
33. Choudhary V, Pinar AB, Sandler SI, Vlachos DG, Lobo RF (2011) Xylose isomerization to
xylulose and its dehydration to furfural in aqueous media. ACS Catal 1:1724–1728
34. Wang M, Liu C, Li Q, Xu X (2015) Theoretical insight into the conversion of xylose to furfural
in the gas phase and water. J Mol Model 21:296
35. Chheda JN, Huber GW, Dumesic JA (2007) Liquid-phase catalytic processing of biomassderived oxygenated hydrocarbons to fuels and chemicals. Angew Chem Int Ed Engl
46:7164–7183
36. Chen J et al (2013) Immobilized Ru clusters in nanosized mesoporous zirconium silica for the
aqueous hydrogenation of furan derivatives at room temperature. ChemCatChem 5:2822–2826
37. Chatterjee M, Ishizaka T, Kawanami H (2014) Selective hydrogenation of 5-hydroxymethylfurfural to 2,5-bis-(hydroxymethyl)furan using Pt/MCM-41 in an aqueous medium: a simple
approach. Green Chem 16:4734–4739
Understanding Biomass Chemistry Using Multiscale Molecular Modeling Approach