TY - GEN
T1 - Biphasic Dehydration of Sugars to 5-Hydroxymethylfurfural and Furfural—Multiscale Modeling for Easier Optimization and More Accurate Solvent Selection
AU - Pudi, Abhimanyu
AU - Andersson, Martin
AU - Mansouri, Seyed Soheil
PY - 2022
Y1 - 2022
N2 - An integrated and multiscale modeling framework is introduced to accurately model the biphasic dehydration of a mixed carbohydrate feed from typical lignocellulosic waste biomass to form 5-hydroxymethylfurfural and furfural. This modeling framework integrates computational chemistry into a process model, allowing for a greater exploration space for process design. Moreover, this multiscale model is used to demonstrate more accurate solvent selection that is in line experimental data, unlike the existing solvent screening methods. For this purpose, a pool of five commonly used organic solvents for this system are considered, which are 1-butanol, 2-butanol, methyl isobutyl ketone, 2-methyltetrahydrofuran, and tetrahydrofuran.
AB - An integrated and multiscale modeling framework is introduced to accurately model the biphasic dehydration of a mixed carbohydrate feed from typical lignocellulosic waste biomass to form 5-hydroxymethylfurfural and furfural. This modeling framework integrates computational chemistry into a process model, allowing for a greater exploration space for process design. Moreover, this multiscale model is used to demonstrate more accurate solvent selection that is in line experimental data, unlike the existing solvent screening methods. For this purpose, a pool of five commonly used organic solvents for this system are considered, which are 1-butanol, 2-butanol, methyl isobutyl ketone, 2-methyltetrahydrofuran, and tetrahydrofuran.
KW - Green chemistry
KW - Process intensification
KW - Computational chemistry
KW - Mathematical modeling
KW - Lignocellulosic biomass valorization
U2 - 10.1016/B978-0-323-85159-6.50114-7
DO - 10.1016/B978-0-323-85159-6.50114-7
M3 - Article in proceedings
T3 - Computer Aided Chemical Engineering
SP - 685
EP - 690
BT - Proceedings of the 14th International Symposium on Process Systems Engineering
A2 - Yamashita, Yoshiyuki
A2 - Kano, Manabu
PB - Elsevier
CY - Amsterdam
T2 - 14th International Symposium on Process Systems Engineering (PSE 2021+)
Y2 - 19 June 2022 through 23 June 2022
ER -