Nanotech 2011 Vol. 2
Nanotech 2011 Vol. 2
Nanotechnology 2011: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational

Nano & Micro: Computational Methods, Simulation & Software Tools Chapter 9

Smectic structure of Nano Crystalline Cellulose Established by Large-Scale Parallel Molecular Dynamic Simulations

Authors: Y. Kadiri, D. Simon, G. Picard

Affilation: Ahuntsic College, Canada

Pages: 631 - 634

Keywords: nano crystalline cellulose, structural and optical properties, large-scale parallel molecular dynamics

Abstract:
Structural and optical properties of Nano Crystalline Cellulose (NCC) in liquid solutions and in solid films were investigated by large-scale parallel molecular dynamics (MD) simulation using empirical Coulombian interaction potentials. Our calculations give a good description of the self-organization of NCC in liquid solution and in solid films and allow us to question the NCC nematic structure theory and propose an alternative structure theory.


ISBN: 978-1-4398-7139-3
Pages: 854
Hardcopy: $199.95

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