2004 Fiscal Year Final Research Report Summary
Computer simulation on the production of lignin
| Project/Area Number |
15580143
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
林産科学・木質工学
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| Research Institution | Gifu University |
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Principal Investigator |
MIKIJI Shigematsu Gifu University, Faculty of Applied Biological Science, Associate Professor, 応用生物科学部, 助教授 (00242743)
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| Project Period (FY) |
2003 – 2004
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| Keywords | lignin / radical / molecular orbital / HOMO / activity of enzyme / erythro / threo / biomass / decomposition |
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| Research Abstract |
a)It was certified by the molecular orbital calculation that the oxidation of monolignols was easy in the order of sinapyl alcohol>coniferyl alcohol>p-coumaryl alcohol.
b)By the analysis of the transition states of several bonds in the radical coupling reaction of lignin, the reactivities predicted by computer simulation were qualitatively agreed with the experimental data.
c)By the analysis of the addition of water to quinonemethide intermediate, the production ratio of erythro/threo predicted by computer simulation were qualitatively agreed with the experimental data.
d)By the molecular dynamic simulation to the diffusion of monolignols in water, it was suggested that the solute-solute interaction of coniferyl alcohols could not be negligible in dilution.
e)By the molecular mechanic simulation of monolignols and peroxidase complex, it was found that the steric hindrance of methoxyl group was low for coniferyl alcohol but high for sinapyl alcohol. Therefore, it was concluded that the low oxidation of sinapyl alcohol with peroxidase was caused by the high steric hindrance of two methoxyl groups in spite of the originally high oxidability suggested by the HOMO.
f)By the analysis of the hydrolysis of polysaccharides by the molecular orbital calculation, the decompositions of the different glycoside bonds were predicted.
g)By the analysis of the lignin structure by the molecular orbital calculation, the decomposition was accelerated by the cleavage of the α-hydroxyl group.
h)By the molecular dynamic simulation of the cellulose crystal, the cleavage of 110 plane by high-pressure steam was observed.
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