r""" Definition ---------- Calcuates the scattering from a simple star polymer with f equal Gaussian coil arms. A star being defined as a branched polymer with all the branches emanating from a common central (in the case of this model) point. It is derived as a special case of on the Benoit model for general branched polymers\ [#CITBenoit]_ as also used by Richter *et al.*\ [#CITRichter]_ For a star with $f$ arms the scattering intensity $I(q)$ is calculated as .. math:: I(q) = \frac{2}{fv^2}\left[ v-1+\exp(-v)+\frac{f-1}{2} \left[ 1-\exp(-v)\right]^2\right] where .. math:: v=\frac{uf}{(3f-2)} and .. math:: u = \left\langle R_{g}^2\right\rangle q^2 contains the square of the ensemble average radius-of-gyration of the full polymer while v contains the radius of gyration of a single arm $R_{arm}$. The two are related as: .. math:: R_{arm}^2 = \frac{f}{3f-2} R_{g}^2 Note that when there is only one arm, $f = 1$, the Debye Gaussian coil equation is recovered. .. note:: Star polymers in solutions tend to have strong interparticle and osmotic effects. Thus the Benoit equation may not work well for many real cases. A newer model for star polymer incorporating excluded volume has been developed by Li et al in arXiv:1404.6269 [physics.chem-ph]. Also, at small $q$ the scattering, i.e. the Guinier term, is not sensitive to the number of arms, and hence 'scale' here is simply $I(q=0)$ as described for the :ref:`mono-gauss-coil` model, using volume fraction $\phi$ and volume V for the whole star polymer. References ---------- .. [#CITBenoit] H Benoit *J. Polymer Science*, 11, 507-510 (1953) .. [#CITRichter] D Richter, B. Farago, J. S. Huang, L. J. Fetters, B Ewen *Macromolecules*, 22, 468-472 (1989) Source ------ `star_polymer.py `_ `star_polymer.c `_ Authorship and Verification ---------------------------- * **Author:** Kieran Campbell **Date:** July 24, 2012 * **Last Modified by:** Paul Butler **Date:** Auguts 26, 2017 * **Last Reviewed by:** Ziang Li and Richard Heenan **Date:** May 17, 2017 * **Source added by :** Steve King **Date:** March 25, 2019 """ import numpy as np from numpy import inf name = "star_polymer" title = "Star polymer model with Gaussian statistics" description = """ Benoit 'Star polymer with Gaussian statistics' with P(q) = 2/{fv^2} * (v - (1-exp(-v)) + {f-1}/2 * (1-exp(-v))^2) where - v = u^2f/(3f-2) - u = q^2, where is the ensemble average radius of gyration squared of the entire polymer - f is the number of arms on the star - the radius of gyration of an arm is given b Rg_arm^2 = R_g^2 * f/(3f-2) """ category = "shape-independent" single = False # pylint: disable=bad-whitespace, line-too-long # ["name", "units", default, [lower, upper], "type","description"], parameters = [["rg_squared", "Ang^2", 100.0, [0.0, inf], "", "Ensemble radius of gyration SQUARED of the full polymer"], ["arms", "", 3, [1.0, 6.0], "", "Number of arms in the model"], ] # pylint: enable=bad-whitespace, line-too-long source = ["star_polymer.c"] def random(): """Return a random parameter set for the model.""" pars = dict( #background=0, scale=10**np.random.uniform(1, 4), rg_squared=10**np.random.uniform(1, 8), arms=np.random.uniform(1, 6), ) return pars tests = [[{'rg_squared': 2.0, 'arms': 3.3, }, 0.5, 0.851646091108], [{'rg_squared': 1.0, 'arms': 2.0, 'background': 1.8, }, 1.0, 2.53575888234], ] # 23Mar2016 RKH edited docs, would this better use rg not rg^2 ? Numerical noise at extremely small q.rg