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

IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Applied Crystallography Pub Date : 2024-05-31 DOI:10.1107/S1600576724004254
Christoph U. Wildgruber, Shuo Qian, Serena H. Chen, Kenneth W. Herwig, Volker S. Urban, Hugh O'Neill
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Abstract

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.

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以科学为导向的生物小角中子散射仪器优化设计方法
生物小角中子散射(SANS)仪器有助于对复杂生物系统的结构和动力学进行关键分析。然而,随着实验需求的增长和光学系统设计的进步,需要一种新的中子光学概念来克服现有仪器的局限性。这项工作提出了一种将实验目标(即特定中子散射仪器支持的科学)纳入中子光学概念优化的方法。本文介绍了针对美国橡树岭国家实验室中子源第二靶站拟议的 SANS 仪器的方法。该仪器使用 McStas 软件包进行模拟。优化过程由演化算法驱动,使用 McStas 输出数据进行处理,以计算目标函数,该目标函数旨在量化模拟中子光学配置的预期性能,以达到预期目的。每个 McStas 模拟都涵盖从源头到探测器的整个仪器,包括现实的样品散射函数。这种方法可以有效地浏览高维参数空间,否则将难以处理;它允许设计下一代 SANS 仪器,以解决特定的科学问题,与传统的设计方法相比,有可能提高仪器的性能。
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来源期刊
Journal of Applied Crystallography
Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
7.80
自引率
3.30%
发文量
178
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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