SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures

Area of Science:

• Materials Science
• Biophysics
• Polymer Science

Background:

• Small-angle scattering (SAS) data analysis relies heavily on complex structural modeling.
• Iterative model refinement in SAS analysis is a significant bottleneck, consuming substantial time and resources.

Purpose of the Study:

• To introduce Scattering Equation Builder (SEB), a C++ library designed to streamline SAS data analysis.
• To provide a tool for the automated derivation of analytic form factor expressions for intricate composite structures.

Main Methods:

• Development of SEB, a C++ library for generating analytic form factor expressions.
• User-defined programming to specify composite structures from various subunits (e.g., polymers, spheres, cylinders).
• Application of SEB to diverse structural models, including block copolymers, dendrimers, and star polymers.

Main Results:

• SEB successfully derives exact analytic expressions for form factors of complex composite structures.
• Demonstrated SEB's capability through various case studies, from simple block copolymers to complex star polymer assemblies.
• Validation of SEB's efficiency in reducing the computational cost and time associated with SAS data analysis.

Conclusions:

• SEB significantly simplifies and accelerates the development of sophisticated models for SAS data analysis.
• The library supports a wide range of structural components and linkage options, enhancing its versatility.
• SEB offers a powerful solution for researchers needing to characterize complex sample structures from SAS data.