CHED 956 |
| To meet its full potential as an alternative fuel, ethanol must be produced efficiently from an abundant starting material such as cellulose. Due to the numerous hydrogen bonds located within the structure, however, the cellulose to ethanol conversion is costly. This structure was studied using ab initio calculations and Monte Carlo simulations. The energetics of hydrogen bonds between glucose units on adjacent cellulose strands were calculated using density functional theory. The results were integrated into a Monte Carlo model that provided the spacing of strands in cellulose as a function of configuration, temperature and hydrogen bond strength. Configuration space was sampled via the Monte Carlo Metropolis algorithm, allowing for (i) addition, (ii) deletion, and (iii) movement of individual strands, as well as (iv) movement of individual glucose units within strands. The model provides an important first step toward the study of cellulose-water interactions believed significant in the ethanol conversion process.
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |
