Microtech 2011

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

Y. Kadiri, D. Simon, G. Picard
Ahuntsic College, CA

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


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.

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