题目：Carbonyl Inhibition of Biofuels Production from Renewable Biomass（可再生生物质转化生物燃料的羰基抑制）
Developingalternative biofuels from renewable biomass has great potential to reduce U.S.dependence on foreign oil while improving national energy security andaddressing the environmental issues. However, one of the major bottlenecksimpeding production of viable biofuels from renewable biomass is the lack ofcost-effective processes for converting biomass into biofuels.
Biomass pretreatmentis needed to break down the recalcitrant structure of the plant cell wall forsubsequent enzymatic hydrolysis and fermentation. However, the pretreatmentprocesses generate inhibitors from the degradation of cellulose, hemicelluloseand lignin, many of which significantly reduce the microbial growth andfermentation productivity. The objective of this study was to identify thespecific molecular descriptors that correlate molecular structure of carbonylcompounds to their inhibitory activity. Quantitative structure-activityrelationship (QSAR) modeling was used in assessing the reactivity of carbonyls.Molecular descriptors that were studied in this work included hydrophobicity(Log P), dipole moment, energy of the lowest unoccupied molecular orbital(ELUMO), energy of the highest occupied molecular orbital (EHOMO) andelectrophilicity index (ω).
The quantitativeinformation on carbonyl inhibition was evaluated based on the glucose initialconsumption rate and the final alcohol yield. We identified that ELUMO is avery good global parameter to correlate the molecular structure of carbonylcompounds to their inhibitory effects.
We believe that themolecular structure and functional groups in carbonyls will most likely governthe reactivity of carbonyl compounds, and the reactivity of carbonyls willpotentially dominate their inhibitory effects on microbial fermentation.