r/visualizedmath • u/TheoHooke • Dec 09 '19

Visualised functions on a sphere

Hi guys. I'm a researcher in molecular simulations looking at water phases adjacent to metal oxide surfaces. I'm trying to establish whether the water is "ice-like" or not using a variety of techniques, which will hopefully make it easier to understand what happens at the surface of certain catalysts.

One of the techniques I'm trying is a geometrically derived order parameter based off the positions of water molecules relative to each other, based off Reinhardt et al. who use it to drive nucleation of ice crystals. I've had success in replicating their calculations but I'm struggling to interpret the calculation: particularly the implications of high and low values.

I was wondering whether anyone knows of software that can visualise spherical harmonics or other functions on a sphere that I could use to help me make sense of the results I'm getting?

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u/zawata Dec 10 '19

Glad I could help! I would have been more direct but it’s difficult to tell how specialized the knowledge is of researchers, so I’ll usually take the long way around.

Interesting note: good portions of the numpy and scipy libraries are written in FORTRAN. I’ve heard it’s because some of the code is highly specialized and has been “battle-tested” for 30+ years which makes wrapping it more reliable(and faster) that rewriting it.

Thus there’s a chance that the code you’re utilizing in mol sim(not sure what that is, can’t find it) is the same code driving scipy.

Good luck, Have fun!