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Madison, WI 53726-2398
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Title: Chapter 1.5 Multiscale Modeling of the Hierarchical Structure of Cellulose Nanocrystals

Source: In: Production and applications of Cellulose Nanomaterials, Chapter 1.5, TAPPI Press 2013; pp. 139-141.

Author(s)Dri, Fernando L.; Moon, Robert J.; Zavattieri, Pablo D.

Publication Year: 2013  View PDF »

Category: Book Chapter
Associated Research Project(s):   FPL-4707-3B

Abstract: A multiscale framework is being developed to predict and describe the thermomechanical behavior of cellulose nanocrystals using state-of-the-art computational tools capable of connecting atomistic-based simulations to experiments through continuum-based modeling techniques. As part of our efforts, we began our investigation at the atomistic level using first-principle theories and molecular dynamics simulations to extract key mechanical properties (axial, bending, and torsional stiffness) for isolated cellulose chains and single crystals as well as the thermal conductivity coefficients. A new continuum theory was developed to simulate cellulose nanocrystals using the finite element method.

Keywords: crystalline cellulose, hydrogen bonding, multiscale modeling

Publication Review Process: Non-Refereed (Other)

File size: 2,829 kb(s)

Date posted: 09/13/2013
RITS Product ID: 65233
Current FPL Scientist associated with this product
Moon, Robert J.
Materials Research Engineer

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