Molecular Dynamics Simulation of a mixture of methane and ethane at
Temperature = 350 K, p = 100 atm, and 50/50 mole percent.
From this simulation, we can obtain
- self-diffusion coefficients
- transport diffusion coefficients
- temperature
- pressure
- potential energies
- heat capacities
One of the unique purposes of these simulations was to determine the statistical reliability of using Linear Irreversible Thermodynamics to obtain the transport diffusivities and compare it with other computational methods.
These simulations were performed using the computational resources of CCS at ORNL (specifically falcon and eagle) in 2002 and 2003.
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