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

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pkienzle opened this issue Feb 2, 2022 · 2 comments
Open

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

pkienzle opened this issue Feb 2, 2022 · 2 comments

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@pkienzle
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pkienzle commented Feb 2, 2022

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 pkienzle mentioned this issue Feb 8, 2022
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pkienzle commented Feb 8, 2022

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 pkienzle mentioned this issue Feb 15, 2024
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pkienzle commented Feb 15, 2024 •
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See also SasView/sasview#1847 which links to a paper with total cross section calculations and measurements for proteins.

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