Abstract
The presence of heavy unknown oligomeric sugar products in bio-oil is evidenced in experimental results reported in the literature. In this paper, we study the fragmentation reactions yielding hydroxyacetone and hydroxyacetaldehyde from oligomeric sugars following previous work on dehydration reactions to propose structures of these oligomers. Hydroxyacetone and hydroxyacetaldehyde are primary products of cellulose fast pyrolysis, but the fragmentation reaction mechanism of these compounds from oligomers merits further study. The density functional theory approach was employed to study this reaction. Results revealed that hydroxyacetone and hydroxyacetaldehyde fragments are more favorably removed from the nonreducing end based on their thermodynamic stabilities. As a result of this study, we proposed new potential structures of unknown oligomeric sugars. Theoretical FTIR and NMR spectra were calculated so that in the future when these molecules are separated their experimental spectra and the theoretical ones herein reported can be used to confirm the structures of these oligomeric sugars. Also, the thermodynamics and physical properties of these compounds were estimated by using the group contribution method. These properties are essential in the design of technologies for bio-oil refining.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 13997-14005 |
| Number of pages | 9 |
| Journal | Energy and Fuels |
| Volume | 37 |
| Issue number | 18 |
| DOIs | |
| State | Published - Sep 21 2023 |
Funding
Ms. Denson is very thankful to the Department of Science and Technology–Engineering Research and Development for Technology (DOST-ERDT) through Central Luzon State University, Nueva Ecija, Philippines, for the financial support provided. The authors gratefully acknowledge the financial contributions received from the National Science Foundation (CBET 1926412) and the U.S. Department of Energy (DE-EE0008505). This project was also funded by the USDA/NIFA through Hatch Project WNP00701. This work was partially supported by the U.S. Department of Agriculture, Agricultural Research Service. The mention of trade names or commercial products is solely for the purpose of providing scientific information and does not imply recommendation or endorsement by USDA. USDA is an equal opportunity provider and employer. Ms. Denson is very thankful to the Department of Science and Technology-Engineering Research and Development for Technology (DOST-ERDT) through Central Luzon State University, Nueva Ecija, Philippines, for the financial support provided. The authors gratefully acknowledge the financial contributions received from the National Science Foundation (CBET 1926412) and the U.S. Department of Energy (DE-EE0008505). This project was also funded by the USDA/NIFA through Hatch Project WNP00701. This work was partially supported by the U.S. Department of Agriculture, Agricultural Research Service. The mention of trade names or commercial products is solely for the purpose of providing scientific information and does not imply recommendation or endorsement by USDA. USDA is an equal opportunity provider and employer.
ASJC Scopus subject areas
- General Chemical Engineering
- Fuel Technology
- Energy Engineering and Power Technology