In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 25, No. 2 ( 2012-04-01), p. 191-198
Abstract:
The secondary structure of different Iβ cellulose was analyzed by a molecular dynamics simulation with MARTINI coarse-grained force field, where each chain of the cellulose includes 40 D-glucoses units. Calculation gives a satisfied description about the secondary structure of the cellulose. As the chain number increasing, the cellulose becomes the form of a helix, with the diameter of screw growing and spiral rising. Interestingly, the celluloses with chain number N 4 of 6, 24 and 36 do show right-hand twisting. On the contrast, the celluloses with N 8 of 12, 16 chains are left-hand twisting. These simulations indicate that the cellulose with chain number larger than 36 will break down to two parts. Besides, the result indicates that 36-chains cellulose model is the most stable among all models. Furthermore, the Lennard-Jones potential determines the secondary structure. In addition, an equation was set up to analyze the twisting structure.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1088/1674-0068/25/02/191-198
Language:
English
Publisher:
AIP Publishing
Publication Date:
2012
detail.hit.zdb_id:
2381472-X
SSG:
6,25
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