Details

Autor(en) / Beteiligte

• Wildgruber, Christoph U.
• Qian, Shuo
• Chen, Serena H.
• Herwig, Kenneth W.
• Urban, Volker S.
• O'Neill, Hugh

Titel

A science‐driven approach to optimize the design for a biological small‐angle neutron scattering instrument

Ist Teil von

• Journal of applied crystallography, 2024-06, Vol.57 (3), p.818-830

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

Erscheinungsjahr

2024

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Biological small‐angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives (i.e. the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. The instrument is simulated with the McStas software package. The optimization process is driven by an evolutionary algorithm using McStas output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each McStas simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high‐dimensional parameter space that is otherwise intractable; it allows the design of next‐generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches. This work presents a time‐of‐flight small‐angle neutron scattering instrument concept based on an optimization workflow using McStas simulations to explore the parameter space with a focus on instrument performance for a given scientific objective.