Hi,
I am using a 1:1,2:2 and 3:3 electrolyte system. Everything is done using LJ units. The calculations for reduced temperature and potential energy is simple and pretty straight forward. The main concern is about the system when we are using a 2:2 or 3:3 electrolytes along with -1 counterion present in the system. How can I calculate the reduced potential energy and the reduced temperature for these systems?It would be a great help to get some input from you.
Regards
Samyabrata Chatterjee
reduced units are of limited use in multi-component systems, since you can reduce the units only with respect to one of the components. thus your results are arbitrary based on which of the components you pick as a reference.
axel.