{"title":"结合实验和 McStas 模拟,对计划在高强度/扩展 Q 范围 SANS 衍射仪 KWS-2 上采用的广角探测方案进行质量评估。","authors":"Aurel Radulescu","doi":"10.1107/S160057672400493X","DOIUrl":null,"url":null,"abstract":"<p><p>For a reliable characterization of materials and systems featuring multiple structural levels, a broad length scale from a few ångström to hundreds of nanometres must be analyzed and an extended <i>Q</i> range must be covered in X-ray and neutron scattering experiments. For certain samples or effects, it is advantageous to perform such characterization with a single instrument. Neutrons offer the unique advantage of contrast variation and matching by D-labeling, which is of great value in the characterization of natural or synthetic polymers. Some time-of-flight small-angle neutron scattering (TOF-SANS) instruments at neutron spallation sources can cover an extended <i>Q</i> range by using a broad wavelength band and a multitude of detectors. The detectors are arranged to cover a wide range of scattering angles with a resolution that allows both large-scale morphology and crystalline structure to be resolved simultaneously. However, for such analyses, the SANS instruments at steady-state sources operating in conventional monochromatic pinhole mode rely on additional wide-angle neutron scattering (WANS) detectors. The resolution must be tuned via a system of choppers and a TOF data acquisition option to reliably measure the atomic to mesoscale structures. The KWS-2 SANS diffractometer at Jülich Centre for Neutron Science allows the exploration of a wide <i>Q</i> range using conventional pinhole and lens focusing modes and an adjustable resolution Δλ/λ between 2 and 20%. This is achieved through the use of a versatile mechanical velocity selector combined with a variable slit opening and rotation frequency chopper. The installation of WANS detectors planned on the instrument required a detailed analysis of the quality of the data measured over a wide angular range with variable resolution. This article presents an assessment of the WANS performance by comparison with a <i>McStas</i> [Willendrup, Farhi & Lefmann (2004). <i>Physica B</i>, <b>350</b>, E735-E737] simulation of ideal experimental conditions at the instrument.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 4","pages":"1040-1046"},"PeriodicalIF":6.1000,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299620/pdf/","citationCount":"0","resultStr":"{\"title\":\"Quality assessment of the wide-angle detection option planned at the high-intensity/extended <i>Q</i>-range SANS diffractometer KWS-2 combining experiments and <i>McStas</i> simulations.\",\"authors\":\"Aurel Radulescu\",\"doi\":\"10.1107/S160057672400493X\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>For a reliable characterization of materials and systems featuring multiple structural levels, a broad length scale from a few ångström to hundreds of nanometres must be analyzed and an extended <i>Q</i> range must be covered in X-ray and neutron scattering experiments. For certain samples or effects, it is advantageous to perform such characterization with a single instrument. Neutrons offer the unique advantage of contrast variation and matching by D-labeling, which is of great value in the characterization of natural or synthetic polymers. Some time-of-flight small-angle neutron scattering (TOF-SANS) instruments at neutron spallation sources can cover an extended <i>Q</i> range by using a broad wavelength band and a multitude of detectors. The detectors are arranged to cover a wide range of scattering angles with a resolution that allows both large-scale morphology and crystalline structure to be resolved simultaneously. However, for such analyses, the SANS instruments at steady-state sources operating in conventional monochromatic pinhole mode rely on additional wide-angle neutron scattering (WANS) detectors. The resolution must be tuned via a system of choppers and a TOF data acquisition option to reliably measure the atomic to mesoscale structures. The KWS-2 SANS diffractometer at Jülich Centre for Neutron Science allows the exploration of a wide <i>Q</i> range using conventional pinhole and lens focusing modes and an adjustable resolution Δλ/λ between 2 and 20%. This is achieved through the use of a versatile mechanical velocity selector combined with a variable slit opening and rotation frequency chopper. The installation of WANS detectors planned on the instrument required a detailed analysis of the quality of the data measured over a wide angular range with variable resolution. This article presents an assessment of the WANS performance by comparison with a <i>McStas</i> [Willendrup, Farhi & Lefmann (2004). <i>Physica B</i>, <b>350</b>, E735-E737] simulation of ideal experimental conditions at the instrument.</p>\",\"PeriodicalId\":14950,\"journal\":{\"name\":\"Journal of Applied Crystallography\",\"volume\":\"57 Pt 4\",\"pages\":\"1040-1046\"},\"PeriodicalIF\":6.1000,\"publicationDate\":\"2024-06-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299620/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Crystallography\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1107/S160057672400493X\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/8/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q1\",\"JCRName\":\"Biochemistry, Genetics and Molecular Biology\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1107/S160057672400493X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/8/1 0:00:00","PubModel":"eCollection","JCR":"Q1","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
引用次数: 0
摘要
为了对具有多结构层次的材料和系统进行可靠的表征,必须对从几英斯特朗到几百纳米的广泛长度范围进行分析,并且在 X 射线和中子散射实验中必须覆盖更广的 Q 值范围。对于某些样品或效应,使用单一仪器进行此类表征是非常有利的。中子具有对比度变化和 D 标记匹配的独特优势,这在表征天然或合成聚合物方面具有重要价值。中子溅射源的一些飞行时间小角中子散射(TOF-SANS)仪器通过使用宽波长带和多个探测器,可以覆盖更宽的 Q 值范围。这些探测器的布置可覆盖大范围的散射角,其分辨率可同时分辨大尺度形貌和晶体结构。然而,为了进行此类分析,在稳态源上以传统单色针孔模式运行的 SANS 仪器依赖于额外的广角中子散射(WANS)探测器。必须通过斩波器系统和 TOF 数据采集选项调整分辨率,才能可靠地测量原子到中尺度结构。尤里希中子科学中心的 KWS-2 SANS 衍射仪采用传统的针孔和透镜聚焦模式,分辨率 Δλ/λ 在 2% 和 20% 之间可调,可探索宽 Q 值范围。这是通过使用多功能机械速度选择器结合可变狭缝开口和旋转频率斩波器来实现的。计划在仪器上安装 WANS 探测器时,需要详细分析在不同分辨率的宽角度范围内测量的数据质量。本文通过与 McStas [Willendrup, Farhi & Lefmann (2004). Physica B, 350, E735-E737]模拟的仪器理想实验条件进行比较,对 WANS 的性能进行了评估。
Quality assessment of the wide-angle detection option planned at the high-intensity/extended Q-range SANS diffractometer KWS-2 combining experiments and McStas simulations.
For a reliable characterization of materials and systems featuring multiple structural levels, a broad length scale from a few ångström to hundreds of nanometres must be analyzed and an extended Q range must be covered in X-ray and neutron scattering experiments. For certain samples or effects, it is advantageous to perform such characterization with a single instrument. Neutrons offer the unique advantage of contrast variation and matching by D-labeling, which is of great value in the characterization of natural or synthetic polymers. Some time-of-flight small-angle neutron scattering (TOF-SANS) instruments at neutron spallation sources can cover an extended Q range by using a broad wavelength band and a multitude of detectors. The detectors are arranged to cover a wide range of scattering angles with a resolution that allows both large-scale morphology and crystalline structure to be resolved simultaneously. However, for such analyses, the SANS instruments at steady-state sources operating in conventional monochromatic pinhole mode rely on additional wide-angle neutron scattering (WANS) detectors. The resolution must be tuned via a system of choppers and a TOF data acquisition option to reliably measure the atomic to mesoscale structures. The KWS-2 SANS diffractometer at Jülich Centre for Neutron Science allows the exploration of a wide Q range using conventional pinhole and lens focusing modes and an adjustable resolution Δλ/λ between 2 and 20%. This is achieved through the use of a versatile mechanical velocity selector combined with a variable slit opening and rotation frequency chopper. The installation of WANS detectors planned on the instrument required a detailed analysis of the quality of the data measured over a wide angular range with variable resolution. This article presents an assessment of the WANS performance by comparison with a McStas [Willendrup, Farhi & Lefmann (2004). Physica B, 350, E735-E737] simulation of ideal experimental conditions at the instrument.
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.