I have been attempting for some time to evaluate the binary Diffusion coefficient of argon in a gas mixture with neon. From the literature, this property can be measured using the velocity autocorrelation function as stated from this equation.
From my understanding, this variation of the VACF uses the total velocity of the Argon atoms. In other words, the autocorrelation is done on the sum of all-atom velocities rather than evaluating the VACF for each individual atom. But so far I have not been able to compute an appropriate autocorrelation curve.
My method thus far has been to compute the sum of velocities for all argon atoms at each timestep and auto-correlate this data using the following algorithm:
The product of this method has been a quick descending curve, but rather than fluctuating around zero as t increases large fluctuations arise towards the end of the curve.
I would like to know if anyone has any resources or information on how to properly calculate this version of the VACF that would be kind to share.