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- Bazooyar, Faranak, 1972, et al.
(author)
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Molecular Modelling of Cellulose Dissolution
- 2013
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In: Journal of Computational and Theoretical Nanoscience. - : American Scientific Publishers. - 1546-1955 .- 1546-1963. ; 10:11, s. 2639-2646
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Journal article (peer-reviewed)abstract
- In this work we present computational studies that shed light on the molecular mechanism of the initial stages of cellulose dissolution in saturated steam, which is an important pretreatment step in the conversion of lignocellulose to biofuel. The COMPASS, Dreiding and Universal molecular mechanics force fields and the B3LYP density functional with 6-311G, 6-311++G(d, p) and 6-311++G(2d, 2p) basis sets were used to study systems containing glucose, cellobiose and water. These molecular systems were studied since they are sufficiently small to perform the density functional theory calculations in a tractable time, while also being relevant to the dissolution of cellulose in saturated steam. Comparison of the energies and structures obtained from the three force fields with those obtained from the first principles method showed that the COMPASS force field is preferred to the other two and that this force field gives similar structures obtained from the first principles method. This supports the validity of the COMPASS force field for studying cellulose dissolution in saturated steam, and preliminary simulations were performed using grand canonical Monte Carlo and molecular dynamics simulations of cellulose dissolution in saturated steam at 100 degrees C and 1 bar, 160 degrees C and 6.2 bar, and 250 degrees C and 39.7 bar. The results show that the cellulose crystal dissolves in saturated steam at the higher temperatures and pressures.
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| 3. |
- Jeihanipour, Azam, 1982, et al.
(author)
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A novel process for ethanol or biogas production from cellulose in blended-fibers waste textiles
- 2010
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In: Waste Management. - : Elsevier BV. - 0956-053X .- 1879-2456. ; 30:12, s. 2504-2509
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Journal article (peer-reviewed)abstract
- A novel process has been developed for separation of the cellulose, i.e. cotton and viscose, from blended-fibers waste textiles. An environmentally friendly cellulose solvent, N-methylmorpholine-N-oxide (NMMO) was used in this process for separation and pretreatment of the cellulose. This solvent was mixed with blended-fibers textiles at 120 degrees C and atmospheric pressure to dissolve the cellulose and separate it from the undissolved non-cellulosic fibers. Water was then added to the solution in order to precipitate the cellulose, while both water and NMMO were reused after separation by evaporation. The cellulose was then either hydrolyzed by cellulase enzymes followed by fermentation to ethanol, or digested directly to produce biogas. The process was verified by testing 50/50 polyester/cotton and 40/60 polyester/viscose-blended textiles. The polyesters were purified as fibers after the NMMO treatments, and up to 95% of the cellulose fibers were regenerated and collected on a filter. A 2-day enzymatic hydrolysis and 1-day fermentation of the regenerated cotton and viscose resulted in 48 and 50 g ethanol/g regenerated cellulose, which were 85% and 89% of the theoretical yields, respectively. This process also resulted in a significant increase of the biogas production rate. While untreated cotton and viscose fibers were converted to methane by respectively, 0.02% and 1.91% of their theoretical yields in 3 days of digestion, the identical NMMO-treated fibers resulted into about 30% of yield at the same period of time.
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| 4. |
- Millati, Ria, 1972, et al.
(author)
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Ethanol production from xylose and wood hydrolyzate by Mucor indicus at different aeration rates
- 2008
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In: BioResources. - : North Carolina State University. - 1930-2126. ; 3:4, s. 1020-1029
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Journal article (peer-reviewed)abstract
- The fungus Mucor indicus is able to produce ethanol from xylose as well as dilute-acid lignocellulosic hydrolyzates. The fungus completely assimilated 10 g/L xylose as the sole carbon and energy source within 32 to 65 h at an aeration rate of 0.1 to 1.0 vvm. The highest ethanol yield was 0.16 g/g at 0.1 vvm. Xylitol was formed intermediately with a maximum yield of 0.22 g/g at 0.5 vvm., but disappeared towards the end of experiments. During cultivation in a mixture of xylose and glucose, the fungus did not assimilate xylose as long as glucose was present in the medium. The anaerobic cultivation of the fungus in the hydrolyzate containing 20% xylose and 80% hexoses resulted in no assimilation of xylose but complete consumption of the hexoses in less than 15 h. The ethanol yield was 0.44 g/g. However, the xylose in the hydrolyzate was consumed when the media were aerated at 0.067 to 0.333 vvm. The best ethanol yield was 0.44 g/g at 0.067 vvm. The results of this study suggest that M. indicus hydrolyzate can be first fermented anaerobically for hexose assimilation and subsequently continued under oxygen-limited conditions for xylose fermentation.
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