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 


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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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