STUDIES OF CRYSTALLINE NATIVE CELLULOSES USING POTENTIAL-ENERGY CALCULATIONS

被引:18
作者
AABLOO, A
FRENCH, AD
MIKELSAAR, RH
PERTSIN, AJ
机构
[1] TARTU STATE UNIV, INST THEORET & EXPTL PHYS, 2400 TARTU 2400, ESTONIA
[2] USDA, SO REG RES CTR, NEW ORLEANS, LA 70179 USA
[3] TARTU STATE UNIV, INST GEN & MOLEC PATHOL, TARTU 2400, ESTONIA
[4] INST ELEMENT ORGAN CPDS, MOSCOW 117813, RUSSIA
关键词
CELLULOSE I; MOLECULAR MECHANICS; CRYSTAL STRUCTURE; MOLECULAR; MODELING;
D O I
10.1007/BF00819665
中图分类号
TB3 [工程材料学]; TS [轻工业、手工业、生活服务业];
学科分类号
0805 ; 080502 ; 0822 ;
摘要
Energies for various trial packing arrangements of unit cells for the I alpha and I beta phases of native cellulose discovered by Sugiyama et al. were evaluated. Both a rigid-ring method, PLMR, and the full-optimization, molecular mechanics program, MM3(90), were used, For both phases the models that had the lowest PLMR energy also had the lowest MM3 energy. Both calculated models have the chains packed 'up', O6s in fg positions, and the same sheets of hydrogen-bonded chains, The I beta structure model is essentially identical to that proposed previously for ramie cellulose by Woodcock and Sarko, It is also the same as the best parallel model previously proposed that was based on the X-ray data of Mann, Gonzalez and Wellard, once the various unit cell conventions are considered. Also, the energies from both methods for all three celluloses, I alpha, I beta and II, are in the order that rationalizes their relative stabilites.
引用
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页码:161 / 168
页数:8
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