The thermal conductivity of the I-β cellulose nanocrystal is one of the basic thermal physical properties which can affect its utilisation. The precise simulation of the temperature gradient of cellulose nanocrystal is the preliminary step for calculation of the thermal conductivity. In this study, both the non-equilibrium molecular dynamics and its reverse method are employed with different thermostatting methods. A triclinic box containing 4×4×8 unit cell is built with the β-D-glucose as the monomer structure of cellulose molecules. The simulation is performed under the ambient temperature and pressure. The reactive force field, i.e., ReaxFF is used. The exact temperature profile obtained indicates that the molecular dynamics simulation is a promising and capable method to calculate the thermal properties of cellulose nano crystal.
Keywords cellulose nanocrystal, thermal property, modelling, molecular dynamics