Molecular Dynamics Simulations of the Glass Transition Temperature of Amorphous Cellulose

XM Zhang and MA Tschopp and SQ Shi and J Cao, GREEN POWER, MATERIALS AND MANUFACTURING TECHNOLOGY AND APPLICATIONS II, 214, 7-11 (2012).

DOI: 10.4028/www.scientific.net/AMM.214.7

Molecular modeling and dynamics simulations were used to generate, equation of state properties of amorphous cellulose with the reactive force field ReaxFF which has been extensively parameterized and validated for hydrocarbon in a previous communication. Obtaining specific volume as a function of temperature for amorphous cellulose, the change in slope of the specific volume vs. temperature curves can be used to locate glass transition temperatures (T-g) reliably. With the results, there was reasonable agreement between experimental results and values of density and T-g obtained from the simulations. In addition, the suitable ReaxFF time step was investigated to help conserve the total energy of the system. The results show that the glass transition temperature can be used to verify the equilibration of the amorphous cellulose and to provide insight into the further deformation simulations.

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