Numerical Calculation of Energy Between the Sealing Materials and Sepiolite Crystal on the Different Directions

Abstract

Abstract. Using Universal field under a NVE ensemble Numerical Calculation and simulations were performed to investigate the interface binding energies between the Nitrile-Butadiene Rubber(NBR) and sepiolite fibers on (-1 0 0) and ( 1 0 0) lattice plane respectively. The result shows that the total force is repulsive force except the force between the acrylonitrile and NBR in the (-1 0 0) lattice plane. And the result reveals that the repulsive force of NBR/butadiene is much greater than NBR/acrylonitrile which indicates that acrylonitrile is easier to bind with NBR than butadiene. At the same time there is the conclusion that the electrostatic force is dominant comparing VDW and there is no chemical bond and hydrogenbond force.