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Volumn 29, Issue 17, 1996, Pages 5695-5699

Stability of cellulose structures studied by MD simulations. Could mercerized cellulose II be parallel?

Author keywords

[No Author keywords available]

Indexed keywords

BIOSYNTHESIS; COMPUTER SIMULATION; CONFORMATIONS; CRYSTAL STRUCTURE; CRYSTALLIZATION; MERCERIZATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PHASE DIAGRAMS;

EID: 0030216763     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma9518058     Document Type: Article
Times cited : (76)

References (41)
  • 13
    • 85033860265 scopus 로고    scopus 로고
    • note
    • The symbol tg stands for a trans conformation of O5-C5-C6-O6 and a gauche conformation of C4-C5-C6-O6.
  • 30
    • 85033847694 scopus 로고    scopus 로고
    • note
    • Unfortunately, the definitions of Kolpak and Blackwell and Gardner and Blackwell are different from a structural point of view for the antiparallel structures. We adhered to the definition of Kolpak and Blackwell, and consequently, our Iβa2 structure is Gardner and Blackwell's al structure and vice versa. The reason we did this is that only in such a way can the similarity between the IIa2 and Iβa2 structures be seen.
  • 31
    • 85033848922 scopus 로고    scopus 로고
    • note
    • From the diffraction studies it is quite evident that the hydroxymethyl groups must either be in a gt or tg position.
  • 32
    • 85033863549 scopus 로고    scopus 로고
    • note
    • Iβ stands for the cellulose Iβ unit cell; p1 for the p1 packing mode; and tg/tg for the conformation of the hydroxymethyl groups in the origin and center chains, respectively.
  • 33
    • 85033837199 scopus 로고    scopus 로고
    • note
    • The definition for up and down depends on the choice of the a- and b-axes, which unfortunately is different for the Gardner and Woodcock structures. What in Woodcock's case is an up structure is the down structure of Gardner.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.