Young's modulus calculations for cellulose Iβ by MM3 and quantum mechanics

Cellulose

Volumn 18, Issue 3, 2011, Pages 505-516

  Cintrón, Michael Santiago ^a   Johnson, Glenn P ^a   French, Alfred D ^a  

^a SOUTHERN REGIONAL RESEARCH CENTER   (United States)

Author keywords

Cellulose; MM3; Molecular mechanics; Quantum mechanics; Young's modulus

Indexed keywords

CELLOBIOSIDE; CELLULOSE CHAIN; EMPIRICAL FORCE; INTERMOLECULAR HYDROGEN BONDING; INTRAMOLECULAR HYDROGEN BOND; INTRAMOLECULAR HYDROGEN BONDING; MM3; MODULUS VALUES; QUANTUM MECHANICS; SECOND GENERATION; YOUNG'S MODULUS;

CELLULOSE; ELASTIC MODULI; ELASTICITY; GLUCOSE; HYDROGEN; MECHANICS; MOLECULAR MECHANICS; QUANTUM THEORY; STIFFNESS;

HYDROGEN BONDS;

EID: 79955776584     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-011-9507-1     Document Type: Article

References (19)

1. Cael JJ, Gardner KH, Koenig JL, Blackwell J (1975) Infrared and Raman spectroscopy of carbohydrates. Paper V. Normal coordinate analysis of cellulose I. J Chem Phys 62: 1145-1154.
2. Eichhorn SJ, Davies GR (2006) Modelling the crystalline deformation of native and regenrated cellulose. Cellulose 13: 291-307.
3. Eichhorn SJ, Young RJ, Davies GR (2005) Modeling crystal and molecular deformation in regenerated cellulose fibers. Biomacromolecules 6: 507-513.
4. Finkenstadt VL, Millane RP (1998) Crystal structure of Valonia cellulose I β. Macromolecules 31: 7776-7783.
5. French AD, Johnson GP (2004) Advanced conformational energy surfaces for cellobiose. Cellulose 11: 449-462.
6. French AD, Johnson GP (2009) Cellulose and the twofold screw axis: modeling and experimental arguments. Cellulose 16: 959-973.
7. Gardner KH, Blackwell J (1974) The structure of native cellulose. Biopolymers 13: 1975-2001.
8. Lyons WJ (1959) Theoretical value of the dynamic stretch modulus of cellulose. J Appl Phys 30: 796-797.
9. Matsuo M, Sawatari C, Iwai Y, Ozaki F (1990) Effect of orientation and crystallinity on the measurement by X-ray diffraction of the crystal lattice moduli of cellulose I and II. Macromolecules 23: 3266-3275.
10. Meyer KH, Lotmar W (1936) The elasticity of cellulose. IV. The constitution of the crystallized cellulose portion. Helv Chim Acta 19: 68-86.
11. Meyer KH, Mark H (1928) Über den bau des krystallinsierten anteils der cellulose. Ber Dtsch Chem Ges 61: 593-614.
12. Nishino T, Takano K, Nakamae K (1995) Elastic modulus of the crystalline regions of cellulose polymorphs. J Polym Sci Part B Polym Phys 33: 1647-1651.
13. β from synchrotron X-ray and neutron fiber diffraction. J Am Chem Soc 124: 9074-9082.
14. β. Biomacromolecules 9: 3133-3140.
15. Sakurada I, Nukushina Y, Ito T (1962) Experimental determination of the elastic modulus of crystalline regions in oriented polymers. J Polym Sci 57: 651-660.
16. Šturcová A, Davies GR, Eichhorn SJ (2005) Elastic modulus and stress-transfer properties of tunicate cellulose whiskers. Biomacromolecules 6: 1055-1061.
17. Tanaka F, Iwata T (2006) Estimation of the elastic modulus of cellulose crystal by molecular mechanics simulation. Cellulose 13: 509-517.
18. Tashiro K, Kobayashi M (1991) Theoretical evaluation of three-dimensional elastic constants of native and regenerated celluloses: role of hydrogen bonds. Polymer 32: 1516-1526.
19. Treloar LRG (1960) Calculations of elastic moduli of polymer crystals: III. Cellulose. Polymer 1: 290-303.