TY - JOUR
T1 - Solution X-ray Scattering Form-Factors with Arbitrary Electron Density Profiles and Polydispersity Distributions
AU - Ben-Nun, Tal
AU - Asor, Roi
AU - Ginsburg, Avi
AU - Raviv, Uri
N1 - Publisher Copyright:
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2016/8/1
Y1 - 2016/8/1
N2 - We present a method to calculate solution X-ray scattering form-factors of various geometries with generalized electron density and polydispersity profiles. We create arbitrary and physically relevant electron density profiles using a set of smooth hyperbolic tangent functions. To numerically calculate arbitrary electron density profiles, we formulate an algorithm that adaptively transforms the functions to a series of uniform discrete steps. We solve the models both numerically and analytically for the case of multiple spherical shells and compare the results to show the consistency of the algorithm. Other geometries are solved numerically. Various form-factors are analysed and compared with earlier results. We then compare polydispersity probability density functions (uniform, normal, and Cauchy distributions) of concentric hollow cylinder thicknesses. The relationship of the shape of arbitrary electron density profiles to the features of the scattering form-factor is discussed.
AB - We present a method to calculate solution X-ray scattering form-factors of various geometries with generalized electron density and polydispersity profiles. We create arbitrary and physically relevant electron density profiles using a set of smooth hyperbolic tangent functions. To numerically calculate arbitrary electron density profiles, we formulate an algorithm that adaptively transforms the functions to a series of uniform discrete steps. We solve the models both numerically and analytically for the case of multiple spherical shells and compare the results to show the consistency of the algorithm. Other geometries are solved numerically. Various form-factors are analysed and compared with earlier results. We then compare polydispersity probability density functions (uniform, normal, and Cauchy distributions) of concentric hollow cylinder thicknesses. The relationship of the shape of arbitrary electron density profiles to the features of the scattering form-factor is discussed.
KW - SAXS
KW - density functional calculations
KW - generalized electron density
KW - self-assembly
KW - solution X-ray scattering
UR - http://www.scopus.com/inward/record.url?scp=84981172754&partnerID=8YFLogxK
U2 - 10.1002/ijch.201500037
DO - 10.1002/ijch.201500037
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AN - SCOPUS:84981172754
SN - 0021-2148
VL - 56
SP - 622
EP - 628
JO - Israel Journal of Chemistry
JF - Israel Journal of Chemistry
IS - 8
ER -