Crystalline cellulose elastic modulus predicted by atomistic models of uniform deformation and nanoscale indentation

Cellulose

Volumn 20, Issue 1, 2013, Pages 43-55

  Wu, Xiawa ^a   Moon, Robert J ^a,b   Martini, Ashlie ^c  

^a PURDUE UNIVERSITY   (United States)

^b FOREST PRODUCTS LABORATORY   (United States)

^c Merced   (United States)

Author keywords

Cellulose; Elastic modulus; Molecular dynamics; Nanoindentation

Indexed keywords

CELLULOSE; DEFORMATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; NANOINDENTATION; NANOTECHNOLOGY; VAN DER WAALS FORCES;

ATOMISTIC SIMULATIONS; CRYSTALLINE CELLULOSE; CRYSTALLOGRAPHIC DIRECTIONS; MEASUREMENT TECHNIQUES; NANOSCALE INDENTATION; REACTIVE FORCE FIELD; TRANSVERSE ELASTIC MODULI; VAN DER WAALS INTERACTIONS;

ELASTIC MODULI;

EID: 84872347906     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-012-9823-0     Document Type: Article

References (33)

1. Bergenstråle M, Berglund LA, Mazeau K (2007) Thermal response in crystalline Iβ cellulose: a molecular dynamics study. J Phys Chem B 111(30): 9138-9145.
2. Cousins SK, Brown RM (1995) Cellulose I microfibril assembly: computational molecular mechanics energy analysis favours bonding by van der Waals forces as the initial step in crystallization. Polymer 36(20): 3885-3888.
3. Diddens I, Murphy B, Krisch M, Müller M (2008) Anisotropic elastic properties of cellulose measured using inelastic X-ray scattering. Macromolecules 41: 9755-9759.
4. Eichhorn SJ, Davies GR (2006) Modelling the crystalline deformation of native and regenerated cellulose. Cellulose 13: 291-307.
5. Iwamoto S, Kai W, Isogai A, Iwata T (2009) Elastic modulus of single cellulose microfibrils from tunicate measured by atomic force microscopy. Biomacromolecules 10: 2571-2576.
6. Jakes JE, Frihart CR, Beecher JF, Moon RJ, Stone DS (2008) Experimental method to account for structural compliance in nanoindentation measurements. J Mater Res 23(4): 1113-1127.
7. Jakes JE, Frihart CR, Beecher JF, Moon RJ, Resto PJ, Melgarejo ZH, Suárez OM, Baumgart H, Elmustafa AA, Stone DS (2009) Nanoindentation near the edge. J Mater Res 24(3): 1016-1031.
8. Kroon-Batenburg LMJ, Kroon J (1997) The crystal and molecular structures of cellulose I and II. Glycoconj J 14: 677-690.
9. Lahiji RR, Xu X, Reifenberger R, Raman A, Rudie A, Moon RJ (2010) Atomic force microscopy characterization of cellulose nanocrystals. Langmuir 26(6): 4480-4488.
10. Matsuo M, Sawatari C, Iwai Y, Ozaki F (1990) Effect of orientation distribution and crystallinity on the measurement by X-ray diffraction of the crystal lattice moduli of cellulose I and II. Macromolecules 23(13): 3266-3275.
11. Mattsson TR, Lane JMD, Cochrane KR, Desjarlais MP, Thompson AP, Pierce F, Grest GS (2010) First-principles and classical molecular dynamics simulation of shocked polymers. Phys Rev B 81: 054103.
12. McAllister QP, Gillespie JW, VanLandingham MR (2012) Evaluation of the three-dimensional properties of Kevlar across length scales. J Mater Res, Available on CJO 28 March 2012.
13. Moon RJ, Martini A, Nairn J, Simonsen J, Youngblood J (2011) Cellulose nanomaterials review: structure, properties and nanocomposites. Chem Soc Rev 40(7): 3941-3994.
14. Neyertz S, Pizzi A, Merlin A, Maigret B, Brown D, Deglise X (2000) A new all-atom force field for crystalline cellulose I. J Appl Polym Sci 78(11): 1939-1946.
15. Nishiyama Y (2009) Structure and properties of the cellulose microfibril. J Wood Sci 55(4): 241-249.
16. Nishiyama Y, Langan P, Chanzy H (2002) Crystal structure and hydrogen-bonding system in cellulose Iβ from synchrotron X-ray and neutron fiber diffraction. J Am Chem Soc 124(31): 9074-9082.
17. Nishiyama Y, Sugiyama J, Chanzy H, Langan P (2003) Crystal structure and hydrogen bonding system in cellulose Iα from synchrotron X-ray and neutron fiber diffraction. J Am Chem Soc (47): 14300-14306.
18. Nishiyama Y, Johnson GP, French AD, Forsyth VT, Langan P (2008) Neutron crystallography, molecular dynamics, and quantum mechanics studies of the nature of hydrogen bonding in cellulose Iβ. Biomacromolecules 9: 3133-3140.
19. Oliver WC, Pharr GM (1992) An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments. J Mater Res 7(6): 1564-1583.
20. Pakzad A, Simonsen J, Heiden PA, Yassar RS (2012) Size effects on the nanomechanical properties of cellulose I nanocrystals. J Mater Res 27: 528-536.
21. Postek MT, Vladár A, Dagata J, Farkas N, Ming B, Sabo R, Wegner TH, Beecher J (2008) Cellulose nanocrystals the next big nano-thing? In: Proceedings of SPIE 7042: 70420D-1.
22. Postek MT, Vladár A, Dagata J, Farkas N, Ming B, Wagner R, Raman A, Moon RJ, Sabo R, Wegner TH, Beecher J (2011) Development of the metrology and imaging of cellulose nanocrystals. Meas Sci Technol 22: 024005.
23. Reiling S, Brickmann J (1995) Theoretical Investigations on the structure and physical properties of cellulose. Macromol Theory Simul 4: 725-743.
24. Rusli R, Eichhorn SJ (2008) Determination of the stiffness of cellulose nanowhiskers and the fiber-matrix interface in a nanocomposite using raman spectroscopy. Appl Phys Lett 93: 033111.
25. Sakurada I, Nukushina Y, Ito T (1962) Experimental determination of the elastic modulus of crystalline regions in oriented polymere. J Polym Sci 57: 651-660.
26. Sakurada I, Ito T, Nakamae K (1964) Elastic moduli of polymer crystals for the chain axial direction. Makromol Chem 75(1): 1-10.
27. Samir MASA, Alloin FA, Dufresne A (2005) Review of recent research into cellulosic whiskers, their properties and their application in nanocomposite field. Biomacromolecules 6: 612-626.
28. Sturcová A, Davies GR, Eichhorn SJ (2005) Elastic modulus and stress-transfer properties of tunicate cellulose whiskers. Biomacromolecules 6(2): 1055-1061.
29. Tanaka F, Iwata T (2006) Estimation of the elastic modulus of cellulose crystal by molecular mechanics simulation. Cellulose 13: 509-517.
30. Tashiro K, Kobayashi M (1991) Theoretical evaluation of three-dimensional elastic constants of native and regenerated celluloses: role of hydrogen bonds. Polymer 32(8): 1516-1526.
31. Wagner R, Raman A, Moon RJ (2010) Transverse elasticity of cellulose nanocrystals via atomic force microscopy. In: 10th international conference on wood & biofiber plastic composites and cellulose nanocomposites symposium, May 11-13, Madison, WI, USA, pp 309-317.
32. Wagner R, Moon RJ, Pratt J, Shaw G, Raman A (2011) Uncertainty quantification in nanomechanical measurements using the atomic force microscope. Nanotechnology 22(45): 455703.
33. Wu X, Moon RJ, Martini A (2011) Calculation of single chain cellulose elasticity using fully atomistic modeling. TAPPI J 10(4): 37-43.