ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalccostrafo411magnetic_scattrelease-4.1.1release-4.1.2release-4.2.2release_4.0.1ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload
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Last change
on this file since 6675651 was
5777106,
checked in by Mathieu Doucet <doucetm@…>, 11 years ago
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Moving things around. Will definitely not build.
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-
Property mode set to
100644
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File size:
1.6 KB
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| 1 | <html> |
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| 2 | <body> |
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| 3 | <h4>Scattering Length Density (SLD) Calculator</h4> |
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| 4 | <ul> |
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| 5 | <li><a href="#SLD_calculator">Description</a></li> |
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| 6 | <li><a href="#How to use">How to format the compound name?</a></li> |
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| 7 | </ul> |
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| 8 | <h5><a name="SLD_calculator">Description</a></h5> |
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| 9 | <p> |
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| 10 | The neutron scattering length density is defined as: <br> |
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| 11 | SLD = (b_c1 +b_c2+...+b_cn )/Vm <br> where b_ci is the bound coherent scattering length of ith of |
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| 12 | n atoms in a molecule with the molecular volume Vm |
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| 13 | </p> |
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| 14 | |
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| 15 | |
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| 16 | <h5><a name="How to use">How to format the compound name?</a></h5> |
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| 17 | <p> |
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| 18 | To calculate scattering length densities enter a compound and |
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| 19 | a mass density and click "Calculate". Enter a wavelength value is optional and its default |
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| 20 | value will be 6.0A. |
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| 21 | </p> |
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| 22 | <p> |
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| 23 | <ul> |
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| 24 | <li>Formula strings consist of counts and atoms such as "CaCO3+6H2O".</li> |
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| 25 | <li>Groups can be separated by <b>'+'</b> or <b>space</b>, so "CaCO3 6H2O" works as well.</li> |
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| 26 | <li>Groups and be defined using parentheses, such as "CaCO3(H2O)6".</li> |
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| 27 | <li>Parentheses can nest: "(CaCO3(H2O)6)1".</li> |
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| 28 | <li>Isotopes are represented by index, e.g., "CaCO[18]3+6H2O".</li> |
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| 29 | More examples: H[1], H[2]. |
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| 30 | <li>Counts can be integer or decimal, e.g. "CaCO3+(3HO0.5)2".</li> |
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| 31 | Other compositions can be calculated as well,<br> |
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| 32 | for example a 70-30 mixture of H2O/D2O can be written as <b>H14O7+ D6O3</b><br> |
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| 33 | or more simply <b>H7D3O5 <\b>(i.e. 7 hydrogens, 3 deuteriums, and 5 oxygens)<br> |
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| 34 | and the mass density calculated based on the percentages of H and D. |
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| 35 | Type for example "C[13]6 H[2]12 O[18]6" for C(13)6H(2)12O(18)6 (6 Carbon-13 atoms, 12 deuterium atoms, and 6 Oxygen-18 atoms) |
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| 36 | |
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| 37 | </ul> |
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| 38 | </p> |
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| 39 | |
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| 40 | </body> |
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| 41 | |
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| 42 | </html> |
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