Changeset c1e44e5 in sasmodels for sasmodels/models/squarewell.py
- Timestamp:
- Mar 29, 2019 11:59:45 PM (5 years ago)
- Branches:
- master
- Children:
- a42b091
- Parents:
- 663d2a8
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- 1 edited
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sasmodels/models/squarewell.py
r5f3c534 rc1e44e5 1 1 # Note: model title and parameter table are inserted automatically 2 2 r""" 3 Calculates the interparticle structure factor for a hard sphere fluid 4 with a narrow, attractive, square well potential. **The Mean Spherical 5 Approximation (MSA) closure relationship is used, but it is not the most 6 appropriate closure for an attractive interparticle potential.** However, 7 the solution has been compared to Monte Carlo simulations for a square 8 well fluid and these show the MSA calculation to be limited to well 3 Calculates the interparticle structure factor for a hard sphere fluid 4 with a narrow, attractive, square well potential. **The Mean Spherical 5 Approximation (MSA) closure relationship is used, but it is not the most 6 appropriate closure for an attractive interparticle potential.** However, 7 the solution has been compared to Monte Carlo simulations for a square 8 well fluid and these show the MSA calculation to be limited to well 9 9 depths $\epsilon < 1.5$ kT and volume fractions $\phi < 0.08$. 10 10 11 11 Positive well depths correspond to an attractive potential well. Negative 12 12 well depths correspond to a potential "shoulder", which may or may not be 13 physically reasonable. The :ref:`stickyhardsphere` model may be a better 13 physically reasonable. The :ref:`stickyhardsphere` model may be a better 14 14 choice in some circumstances. 15 15 … … 18 18 .. note:: 19 19 20 Earlier versions of SasView did not incorporate the so-called 21 $\beta(q)$ ("beta") correction [2] for polydispersity and non-sphericity. 20 Earlier versions of SasView did not incorporate the so-called 21 $\beta(q)$ ("beta") correction [2] for polydispersity and non-sphericity. 22 22 This is only available in SasView versions 4.2.2 and higher. 23 23 … … 54 54 .. [#] M Kotlarchyk and S-H Chen, *J. Chem. Phys.*, 79 (1983) 2461-2469 55 55 56 Source57 ------58 59 `squarewell.py <https://github.com/SasView/sasmodels/blob/master/sasmodels/models/squarewell.py>`_60 61 56 Authorship and Verification 62 57 ---------------------------- 63 58 64 * **Author:** 65 * **Last Modified by:** 59 * **Author:** 60 * **Last Modified by:** 66 61 * **Last Reviewed by:** Steve King **Date:** March 27, 2019 67 * **Source added by :** Steve King **Date:** March 25, 201968 62 """ 69 63 … … 75 69 description = """\ 76 70 [Square well structure factor, with MSA closure] 77 Interparticle structure factor S(Q) for a hard sphere fluid 71 Interparticle structure factor S(Q) for a hard sphere fluid 78 72 with a narrow attractive well. Fits are prone to deliver non- 79 physical parameters; use with care and read the references in 80 the model documentation.The "beta(q)" correction is available 73 physical parameters; use with care and read the references in 74 the model documentation.The "beta(q)" correction is available 81 75 in versions 4.2.2 and higher. 82 76 """
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