Shear Viscosity production of Pure Molecules using molecular dynamic method

Abstract

Asphalt pavement is susceptible to extreme temperature failure, such as cold temperature cracking. Pyrolysized swine manure or switchgrass can be combined to form a bioasphalt mixture with improved low-temperature properties. All-atom molecular dynamics simulations were performed to better understand microscopic properties. As the starting stage, 12 simple molecules were chosen that contained common functional groups typically found in bio-asphalt: sulfonated, oxygenated, aromatics, aliphatic, etc. For comparison, eight temperatures were chosen and only the temperatures that are within the molecules respective liquid phase were simulated. Density and shear viscosity were predicted using the LAMMPS simulator. The molecules temperature susceptibility were compared.