Hello everyone, using molecular dynamics I have confined nanoparticle suspension between two walls at different temperatures . The separation of the walls is 14nm , and I am using differences temperature is 5K , 10K and 20K
My question is and what will be an adequate amount of bins for this system in the direction of the temperature gradient ?. The idea is that the principle of local equilibrium is fulfilled and can observe a linear temperature gradient , what criteria can recommend me ?
Print essentially everything. Then fool around with the bin size to obtain the best looking histogram. Or else, use a bin size you *know* is too fine: the second law of histograms reads: you can always make a histogram coarser, never finer.
For a linear temperature profile it shouldn't make much difference, if it is in fact exactly linear. However, it will of course matter a lot more for profiles of density or stresses. For confined fluids (water, argon, ionic liquid, etc.) I typically choose the bin size to be at least 10 times smaller than the period of an oscillation in density (which is roughly equal to the size of a molecule). That way you have a nice resolution to capture most structural features. That is what determines it for me, but do keep in mind that the choice of parameters always depends on the details of your system. For example, the density profile of confined argon will show much less detailed structures than density profiles of ionic liquids. For nanoparticle suspensions there is probably also a dependence on the system details.
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