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CalebBell / chemicals

chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
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Nitrogen Lennard-Jones values missing #38

Closed jgostick closed 2 years ago

jgostick commented 2 years ago

What is the chemical's pubchem ID? CAS: 7727-37-9'

What is its formula? N2

The lennard_jones.Stockmayer and molecular_diameter values are missing for nitrogen. I am currently adding them by hand, but it'd be helpful if you could include them. I am using these values: (s=3.788, e_k=71.4), though I forget where I found them.

CalebBell commented 2 years ago

Hi Jeff, I added the values from the following source:

Poling, Bruce E. The Properties of Gases and Liquids. 5 edition. New York: McGraw-Hill Professional, 2000.

The specific values were s=3.798 and e_k=71.4. This is released in chemcials 1.0.15; which is on pypi now and will be available in Conda usually within a day.

Cheers, Caleb

jgostick commented 2 years ago

great! Now we can compute the D_AB for oxygen in air 👍