Coarse Graining of Crystalline Cellulose

By Kuo Tian1, Mehdi Shishehbor1, Pablo Daniel Zavattieri1

1. Purdue University

Bio-inspired Crystalline Nano-Cellulose coarse graining toolkit

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Version 1.2 - published on 24 Oct 2016

doi:10.4231/D3930NW4D cite this

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    Basic Structure Bouligand Cutting plane MD set up 1 CNC particle Two rows of CNC with 60 Degree rotation Bouligand structure of CNC Twist After equilibrium Mechancial Failure Running Staggered structure



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Cellulose is the most abundant bio-polymer in the world with outstanding mechanical and chemical properties. Understanding the interaction of cellulose nano-crystals at meso scale and its influence on the overall properties, could pave the way for better manufacturing of cellulose based materials. This tool is a Coarse-grained model of crystalline nano-cellulose based on both mechanical properties and crystalline-crystalline interactions. The developed coarse-grained model can be employed to study the interaction of long crystalline particles which are close to the size of the wood crystalline nano-cellulose reported in the literature. Two different bio-inspired structure is also provided by the tool (1) bouligand structure which is found in mantis shrimp and (2) staggered structure based on bone structure. The Mechanical test on these structures can provide useful information on their type of failure and the effect of length and arrangement of CNC on overall mechanical properties.

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Lammps 15May15


Prof. Pablo D. Zavattieri

Mehdi Shishehbor

Kuo Tian

Sponsored by

Purdue University SURF Program

Purdue College of Civil Engineering 


[1] Fan, B.; Maranas, J. K. Coarse-Grained Simulation of Cellulose Iβ With Application to Long Fibrils. Cellulose 2015, 22, 31−34.

[2] Dri, Fernando L., et al. "Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation." Modelling and Simulation in Materials Science and Engineering 22.8 (2014): 085012.

[3] Moon, R. J., Martini, A., Nairn, J., Simonsen, J., & Youngblood, J.(2011). Cellulose nanomaterials review: Structure, properties and nanocomposites. Chemical Society Reviews, 40, 3941–3994

[4] Pinto, F., et al. "Bioinspired twisted composites based on Bouligand structures." SPIE Smart Structures and Materials+ Nondestructive Evaluation and Health Monitoring. International Society for Optics and Photonics, 2016.

[5] Singh, Navtej et al. “Parallel Astronomical Data Processing with Python: Recipes for multicore machines.” CoRR abs/1306.0573 (2013): n. pag.

[6] B. Chen, X. Peng, C. Cai, H. Niu and X. Wu, "Helicoidal microstructure of Scarabaei cuticle and biomimetic research," Materials Science and Engineering: A 423(1), 237-242 (2006)

[7] W. Yang, V. R. Sherman, B. Gludovatz, M. Mackey, E. A. Zimmermann, E. H. Chang, E. Schaible, Z. Qin, M. J. Buehler and R. O. Ritchie, "Protective role of Arapaima gigas fish scales: structure and mechanical behavior," Acta biomaterialia 10(8), 3599-3614 (2014)

[8] L. Grunenfelder, N. Suksangpanya, C. Salinas, G. Milliron, N. Yaraghi, S. Herrera, K. Evans-Lutterodt, S. Nutt, P. Zavattieri and D. Kisailus, "Bio-inspired impact-resistant composites," Acta biomaterialia 10(9), 3997-4008 (2014)

 [9] G. Milliron, "Lightweight Impact-Resistant Composite Materials: Lessons from Mantis Shrimp," (2012) [10] Y. Bouligand, "Twisted fibrous arrangements in biological materials and cholesteric mesophases," Tissue and Cell 4(2), 189-217 (1972)

Cite this work

Researchers should cite this work as follows:

  • Kuo Tian; Mehdi Shishehbor; Pablo Daniel Zavattieri (2016), "Coarse Graining of Crystalline Cellulose," (DOI: 10.4231/D3930NW4D).

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