| [0d0aee1] | 1 | r""" |
|---|
| 2 | |
|---|
| 3 | This model provides the form factor, $P(q)$, for a micelle with a spherical |
|---|
| [db74c47] | 4 | core and Gaussian polymer chains attached to the surface, thus may be applied |
|---|
| [40a87fa] | 5 | to block copolymer micelles. To work well the Gaussian chains must be much |
|---|
| 6 | smaller than the core, which is often not the case. Please study the |
|---|
| 7 | reference carefully. |
|---|
| [0d0aee1] | 8 | |
|---|
| 9 | Definition |
|---|
| 10 | ---------- |
|---|
| 11 | |
|---|
| 12 | The 1D scattering intensity for this model is calculated according to |
|---|
| 13 | the equations given by Pedersen (Pedersen, 2000). |
|---|
| 14 | |
|---|
| 15 | Validation |
|---|
| 16 | ---------- |
|---|
| 17 | |
|---|
| 18 | This model has not yet been validated. Feb2015 |
|---|
| 19 | |
|---|
| 20 | |
|---|
| [db74c47] | 21 | References |
|---|
| 22 | ---------- |
|---|
| [0d0aee1] | 23 | |
|---|
| 24 | J Pedersen, *J. Appl. Cryst.*, 33 (2000) 637-640 |
|---|
| 25 | |
|---|
| 26 | """ |
|---|
| 27 | |
|---|
| 28 | from numpy import inf |
|---|
| 29 | |
|---|
| [1e9a108] | 30 | name = "polymer_micelle" |
|---|
| 31 | title = "Polymer micelle model" |
|---|
| [0d0aee1] | 32 | description = """ |
|---|
| [1e9a108] | 33 | This model provides an approximate form factor, P(q), for a micelle with |
|---|
| 34 | a spherical core with Gaussian polymer chains attached to the surface. |
|---|
| [0d0aee1] | 35 | """ |
|---|
| [1e9a108] | 36 | category = "shape:sphere" |
|---|
| [0d0aee1] | 37 | |
|---|
| 38 | # pylint: disable=bad-whitespace, line-too-long |
|---|
| 39 | # ["name", "units", default, [lower, upper], "type","description"], |
|---|
| 40 | parameters = [ |
|---|
| 41 | ["ndensity", "1e15/cm^3", 8.94, [0.0, inf], "", "Number density of micelles"], |
|---|
| [db74c47] | 42 | ["v_core", "Ang^3", 62624.0, [0.0, inf], "", "Core volume "], |
|---|
| [0d0aee1] | 43 | ["v_corona", "Ang^3", 61940.0, [0.0, inf], "", "Corona volume"], |
|---|
| [42356c8] | 44 | ["sld_solvent", "1e-6/Ang^2", 6.4, [0.0, inf], "sld", "Solvent scattering length density"], |
|---|
| 45 | ["sld_core", "1e-6/Ang^2", 0.34, [0.0, inf], "sld", "Core scattering length density"], |
|---|
| 46 | ["sld_corona", "1e-6/Ang^2", 0.8, [0.0, inf], "sld", "Corona scattering length density"], |
|---|
| [db74c47] | 47 | ["radius_core", "Ang", 45.0, [0.0, inf], "", "Radius of core ( must be >> radius_gyr )"], |
|---|
| [0d0aee1] | 48 | ["radius_gyr", "Ang", 20.0, [0.0, inf], "", "Radius of gyration of chains in corona"], |
|---|
| 49 | ["d_penetration", "", 1.0, [-inf, inf], "", "Factor to mimic non-penetration of Gaussian chains"], |
|---|
| 50 | ["n_aggreg", "", 6.0, [-inf, inf], "", "Aggregation number of the micelle"], |
|---|
| 51 | ] |
|---|
| 52 | # pylint: enable=bad-whitespace, line-too-long |
|---|
| 53 | |
|---|
| [d2d6100] | 54 | single = False |
|---|
| 55 | |
|---|
| [1e9a108] | 56 | source = ["lib/sph_j1c.c", "polymer_micelle_kernel.c"] |
|---|
| [0d0aee1] | 57 | |
|---|
| 58 | demo = dict(scale=1, background=0, |
|---|
| 59 | ndensity=8.94, |
|---|
| 60 | v_core=62624.0, |
|---|
| 61 | v_corona=61940.0, |
|---|
| [db74c47] | 62 | sld_solvent=6.4, |
|---|
| 63 | sld_core=0.34, |
|---|
| 64 | sld_corona=0.8, |
|---|
| [0d0aee1] | 65 | radius_core=45.0, |
|---|
| 66 | radius_gyr=20.0, |
|---|
| 67 | d_penetration=1.0, |
|---|
| 68 | n_aggreg=6.0) |
|---|
| 69 | |
|---|
| 70 | |
|---|
| 71 | tests = [ |
|---|
| 72 | [{}, 0.01, 15.3532], |
|---|
| 73 | ] |
|---|
| [40a87fa] | 74 | # RKH 20Mar2016 - need to check whether the core & corona volumes are per |
|---|
| 75 | # monomer ??? and how aggregation number works! |
|---|
| 76 | # renamed from micelle_spherical_core to polymer_micelle, |
|---|
| 77 | # moved from shape-independent to spheres section. |
|---|
| 78 | # Ought to be able to add polydisp to core? And add ability to x by S(Q) ? |
|---|
