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

Journal Article · 30 May 2024 · Journal of Applied Crystallography (Online)

DOI: https://doi.org/10.1107/s1600576724004254 · OSTI ID:2376385

Wildgruber, Christoph U.  ^[1]; Qian, Shuo  ^[1]; Chen, Serena H.  ^[1]; Herwig, Kenneth W.  ^[1]; Urban, Volker S.  ^[1]; O'Neill, Hugh  ^[1]

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1. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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. Further, 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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Compute and Data Environment for Science (CADES); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Biological and Environmental Research (BER)
• Grant/Contract Number: AC05-00OR22725; AC02-05CH11231
• OSTI ID: 2376385
• Journal Information: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 3 Vol. 57; ISSN 1600-5767
• Publisher: International Union of CrystallographyCopyright Statement
• Country of Publication: United States
• Language: English