Non Equilibrium Molecular Dynamics simulations are being carried out at the MSC by Tahir Cagin, Khalid A. Mansoor and W. A. Goddard to investigate the flow and transport properties of metals, metal alloys, petrochemicals, glasses and polymers.
Simulations on liquid sodium are performed at various temperatures, 393, 573, 800 and 1000 K with shear rates ranging from 0.1 to 0.01 (1/ps) to determine the shear viscosity as a function of shear rate and temperature. In the simulations an interaction potential which is derived from first principles is employed.
The simulations on normal alkanes, hexane, octane and decane are carried out at 300 K using a united atom representation of CH2 and CH3 groups. In simulations Dreiding II force fields parameters are employed. The movie of shear flow in octane is the first 20 picosecond long portion of simulation with a shear rate of 0.1 (1/ps). Simulation starts from an equilibrated liquid. The movie for sodium is at 573 K with a shear rate 0.1 (1/ps). The simulation in this case starts from a BCC crystal structure.
Liquid Sodium Octane at 300 Octane (larger picture) 5.6 MB 5.8 MB 16.5 MB
Cerius2 visualiser is used to create image files from the trajectory obtained by the NEMD_Couette Simulation Program. The MPEG movies were generated by Jim Kendall.