Return the correct neutron cross sections for H₂O and D₂O

pkienzle / periodictable

Extensible periodic table for python

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Return the correct neutron cross sections for H₂O and D₂O #47

Open pkienzle opened 2 years ago

pkienzle commented 2 years ago

The simplistic model SLD is unable to calculate the total scattering cross sections for H₂O and D₂O. See for example Damián, et al, 2013 for more accurate results. Consider tabulating values for frequently used solvents or calling out to other software for molecular calculations.

pkienzle commented 2 years ago

The calculation depends on temperature and presumably phase. Should also look into what happens with dissolved salts.

Do we need to look for water inside the formula? E.g., CoCl₂⋅6H₂O?

pkienzle commented 8 months ago

See also https://github.com/SasView/sasview/issues/1847 which links to a paper with total cross section calculations and measurements for proteins.