Tuesday, July 15, 2014

Summary June 14th, 2014

Today I ran more calculations but at larger time steps, which means I began equilibration. This is the second step to molecular dynamics and it basically brings the system to its lowest energy by raising its temperature up really high and then lowering it again several times to see if there is any other energy barriers that it needs to overcome in order to be in its lowest energy state. Each step of the process is about an hour and a half long, so in the mean time I am doing some research on two other IL systems, [Bmim] [Cl-] & [Emim] [Cl-]. We need to have the diffusion coefficients for not only my system, but these systems, too. There is already calculated diffusion coefficients in literature for them, I just need to find them so that I can calculate mine. I also found the density per g/cm^3 and converted it into mol/L.
Until tomorrow, SEED.

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