# core_shell_bicelle_elliptical

Elliptical cylinder with a core-shell scattering length density profile..

Parameter

Description

Units

Default value

scale

Scale factor or Volume fraction

None

1

background

Source background

cm-1

0.001

30

x_core

Axial ratio of core, X = r_major/r_minor

None

3

thick_rim

Rim shell thickness

8

thick_face

Cylinder face thickness

14

length

Cylinder length

50

sld_core

Cylinder core scattering length density

10-6-2

4

sld_face

Cylinder face scattering length density

10-6-2

7

sld_rim

Cylinder rim scattering length density

10-6-2

1

sld_solvent

Solvent scattering length density

10-6-2

6

theta

Cylinder axis to beam angle

degree

90

phi

degree

0

psi

degree

0

The returned value is scaled to units of cm-1 sr-1, absolute scale.

Definition

This model provides the form factor for an elliptical cylinder with a core-shell scattering length density profile [1]. Thus this is a variation of the core-shell bicelle model, but with an elliptical cylinder for the core. Outer shells on the rims and flat ends may be of different thicknesses and scattering length densities. The form factor is normalized by the total particle volume.

Given the scattering length densities (sld) $$\rho_c$$, the core sld, $$\rho_f$$, the face sld, $$\rho_r$$, the rim sld and $$\rho_s$$ the solvent sld, the scattering length density variation along the bicelle axis is:

$\begin{split}\rho(r) = \begin{cases} &\rho_c \text{ for } 0 \lt r \lt R; -L \lt z\lt L \\[1.5ex] &\rho_f \text{ for } 0 \lt r \lt R; -(L+2t) \lt z\lt -L; L \lt z\lt (L+2t) \\[1.5ex] &\rho_r\text{ for } 0 \lt r \lt R; -(L+2t) \lt z\lt -L; L \lt z\lt (L+2t) \end{cases}\end{split}$

The form factor for the bicelle is calculated in cylindrical coordinates, where $$\alpha$$ is the angle between the $$Q$$ vector and the cylinder axis, and $$\psi$$ is the angle for the ellipsoidal cross section core, to give:

$I(Q,\alpha,\psi) = \frac{\text{scale}}{V_t} \cdot F(Q,\alpha, \psi)^2 \cdot sin(\alpha) + \text{background}$

where a numerical integration of $$F(Q,\alpha, \psi)^2 \cdot sin(\alpha)$$ is carried out over alpha and psi for:

\begin{align*} F(Q,\alpha,\psi) = &\bigg[ (\rho_c - \rho_f) V_c \frac{2J_1(QR'sin \alpha)}{QR'sin\alpha} \frac{sin(QLcos\alpha/2)}{Q(L/2)cos\alpha} \\ &+(\rho_f - \rho_r) V_{c+f} \frac{2J_1(QR'sin\alpha)}{QR'sin\alpha} \frac{sin(Q(L/2+t_f)cos\alpha)}{Q(L/2+t_f)cos\alpha} \\ &+(\rho_r - \rho_s) V_t \frac{2J_1(Q(R'+t_r)sin\alpha)}{Q(R'+t_r)sin\alpha} \frac{sin(Q(L/2+t_f)cos\alpha)}{Q(L/2+t_f)cos\alpha} \bigg] \end{align*}

where

$R'=\frac{R}{\sqrt{2}}\sqrt{(1+X_{core}^{2}) + (1-X_{core}^{2})cos(\psi)}$

and $$V_t = \pi.(R+t_r)(Xcore.R+t_r)^2.(L+2.t_f)$$ is the total volume of the bicelle, $$V_c = \pi.Xcore.R^2.L$$ the volume of the core, $$V_{c+f} = \pi.Xcore.R^2.(L+2.t_f)$$ the volume of the core plus the volume of the faces, $$R$$ is the radius of the core, $$Xcore$$ is the axial ratio of the core, $$L$$ the length of the core, $$t_f$$ the thickness of the face, $$t_r$$ the thickness of the rim and $$J_1$$ the usual first order Bessel function. The core has radii $$R$$ and $$Xcore.R$$ so is circular, as for the core_shell_bicelle model, for $$Xcore$$ =1. Note that you may need to limit the range of $$Xcore$$, especially if using the Monte-Carlo algorithm, as setting radius to $$R/Xcore$$ and axial ratio to $$1/Xcore$$ gives an equivalent solution!

The output of the 1D scattering intensity function for randomly oriented bicelles is then given by integrating over all possible $$\alpha$$ and $$\psi$$.

For oriented bicelles the theta, phi and psi orientation parameters will appear when fitting 2D data, see the elliptical_cylinder model for further information.

Model verified using Monte Carlo simulation for 1D and 2D scattering.

Source

core_shell_bicelle_elliptical.py $$\ \star\$$ core_shell_bicelle_elliptical.c $$\ \star\$$ gauss76.c $$\ \star\$$ sas_J1.c $$\ \star\$$ polevl.c $$\ \star\$$ sas_Si.c

References

Authorship and Verification

• Author: Richard Heenan Date: December 14, 2016