I want to know that in methanol/water mixture from water rich to methanol rich, how change total hydrogen bonding in mixture? Less than pure water or not?
This paper may help you.
Silva, Moreira, Santos, Longo, Phys. Chem. Chem. Phys., 13, 6452, 2011.
They use OPLS force field for water-methanol mixture at different concentration of methanol from 0 to 1.
Dear Hiqmet
thanks for quick reply, I see it before. in this paper don't reported value for each mole fraction.
Still it is interesting paper, because it describes the h-bonding networks.
In your case, for estimating the number of h-bonds in average you can calculate the radial distribution functions between O-H for methanol-methanol, water-water, and methanol-water, along with O-H---O angle distributions. Then, integration of the distributions will give you the coordination number, which related to the number of h-bonds.
Dear Joachim
Thanks for attention, but in this paper authors do not reported number of hbond per mole fraction.
Best Of Luck.
you can see H-bond energy....
http://pubs.acs.org/doi/abs/10.1021/jp909397z
Dear Prakash
thanks, Please say to after mixing water with methanol , number of hbond in compared with pure water , increased or decreased?
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