Apart from knowing the radius of coordination shells and the probability of finding, is there any other thermodynamic information we can gather by looking at radial distribution functions of a molecule?

For instance, If I plot the radial distribution functions for 'O' atom of H2O, once for pure H2O and then once in the presence of ethanol. Will i be able to relate the excess molar volume through the radial distribution functions? What other information can I get?


You can get alot from the RDF... an amazing amount actually. It is true though that people like printing out the RDF and thinking their paper now has substance, but there is so much more to the pair correlation function.

Integral equations are based on g(r). Kirkwood-Buff solution theory is too. Kirkwood-Buff solution theory will make you dizzy with what it can calculate.

See wikipedia for more on Kirkwood-Buff solution theory. See Arieh Ben-Naim's Molecular Theory of Solutions for the real deal explanation. What a good read. I get excited everytime I get to link it. Ben-Naim, amazing book

  • $\begingroup$ I'm not sure this answer is talking about the same RDF... $\endgroup$ – Martin - マーチン Dec 1 '19 at 17:27
  • $\begingroup$ It sure is the same. $\endgroup$ – B. Kelly Dec 1 '19 at 17:34
  • $\begingroup$ If you know the RDF and bulk density, then you know how many particles are at every distance from any given atoms center. If you then have a function for calculating energy that depends on distance, you can calculate the energy at every distance... or, you can... integrate over the distance (Integral Equations). You can calculate alot of things :) $\endgroup$ – B. Kelly Dec 2 '19 at 2:05

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