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Journal of Applied Crystallography最新文献

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Denoising an X-ray image by exploring the power of its physical symmetry 通过探索物理对称性的力量对 X 射线图像去噪
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-24 DOI: 10.1107/S1600576724002899
Zhongzheng Zhou, Chun Li, Longlong Fan, Zheng Dong, Wenhui Wang, Chen Liu, Bingbing Zhang, Xiaoyan Liu, Kai Zhang, Ling Wang, Yi Zhang, Yuhui Dong
{"title":"Denoising an X-ray image by exploring the power of its physical symmetry","authors":"Zhongzheng Zhou,&nbsp;Chun Li,&nbsp;Longlong Fan,&nbsp;Zheng Dong,&nbsp;Wenhui Wang,&nbsp;Chen Liu,&nbsp;Bingbing Zhang,&nbsp;Xiaoyan Liu,&nbsp;Kai Zhang,&nbsp;Ling Wang,&nbsp;Yi Zhang,&nbsp;Yuhui Dong","doi":"10.1107/S1600576724002899","DOIUrl":"10.1107/S1600576724002899","url":null,"abstract":"<p>Next-generation light source facilities offer extreme spatial and temporal resolving power, enabling multiscale, ultra-fast and dynamic characterizations. However, a trade-off between acquisition efficiency and data quality needs to be made to fully unleash the resolving potential, for which purpose powerful denoising algorithms to improve the signal-to-noise ratio of the acquired X-ray images are desirable. Yet, existing models based on machine learning mostly require massive and diverse labeled training data. Here we introduce a self-supervised pre-training algorithm with blind denoising capability by exploring the intrinsic physical symmetry of X-ray patterns without requiring high signal-to-noise ratio reference data. The algorithm is more efficient and effective than algorithms without symmetry involved, including an supervised algorithm. It allows us to recover physical information from spatially and temporally resolved data acquired in X-ray diffraction/scattering and pair distribution function experiments, where pattern symmetry is often well preserved. This study facilitates photon-hungry experiments as well as <i>in situ</i> experiments with dynamic loading.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"741-754"},"PeriodicalIF":6.1,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141098604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-24
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"755-769"},"PeriodicalIF":6.1,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141251261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The master key: structural science in unlocking functional materials advancements 万能钥匙：开启功能材料进步的结构科学
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-24 DOI: 10.1107/S1600576724003674
Sebastian A. Suarez
{"title":"The master key: structural science in unlocking functional materials advancements","authors":"Sebastian A. Suarez","doi":"10.1107/S1600576724003674","DOIUrl":"10.1107/S1600576724003674","url":null,"abstract":"<p>From the historical roots of metalworking to the forefront of modern nanotechnology, functional materials have played a pivotal role in transforming societies, and their influence is poised to persist into the future. Encompassing a wide array of solid-state materials, spanning semiconductors to polymers, molecular crystals to nanoparticles, functional materials find application in critical sectors such as electronics, computers, information, communication, biotechnology, aerospace, defense, environment, energy, medicine and consumer products. This feature article delves into diverse instances of functional materials, exploring their structures, their properties and the underlying mechanisms that contribute to their outstanding performance across fields like batteries, photovoltaics, magnetics and heterogeneous catalysts. The field of structural sciences serves as the cornerstone for unraveling the intricate relationship between structure, dynamics and function. Acting as a bridge, it connects the fundamental understanding of materials to their practical applications.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"606-622"},"PeriodicalIF":6.1,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141100798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of polyvinylpyrrolidone on the crystallization of amorphous griseofulvin: fracture and molecular mobility 聚乙烯吡咯烷酮对无定形格列齐芬结晶的影响：断裂和分子流动性
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-24 DOI: 10.1107/S1600576724003844
Yanan Wang, Chai-Yee Chin, Naveen Kumar Hawala Shivashekaregowda, Qin Shi
{"title":"Effects of polyvinylpyrrolidone on the crystallization of amorphous griseofulvin: fracture and molecular mobility","authors":"Yanan Wang,&nbsp;Chai-Yee Chin,&nbsp;Naveen Kumar Hawala Shivashekaregowda,&nbsp;Qin Shi","doi":"10.1107/S1600576724003844","DOIUrl":"10.1107/S1600576724003844","url":null,"abstract":"<p>This study aims to investigate the fracture, molecular mobility and crystallization behaviors of amorphous griseofulvin (GSF) in the presence of polyvinylpyrrolidone (PVP). In the presence of 10%(<i>w</i>/<i>w</i>) PVP K90, the fracture resistance of griseofulvin was greatly improved. Compared with the pure GSF system, the average fracture temperature of the griseofulvin–PVP K90 system was decreased to approximately −6.1°C. More importantly, a statistical study revealed that the direct connection between fracture and nucleation of griseofulvin was weakened in the presence of PVP K90. This study also explored the effects of PVP K90 on the molecular dynamics and crystallization behaviors of amorphous GSF. In the presence of PVP K90, the crystal growth kinetics and molecular dynamics were both slowed down. Interestingly, needle-like crystal growth was observed, exhibiting approximately the same rates as the bubble-induced process. These findings are important for understanding the complex mechanisms of physical stability of polymer-based amorphous solid dispersions.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"782-792"},"PeriodicalIF":6.1,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation 钼装饰石墨烯、还原石墨烯和还原氧化石墨烯的结构和电子特性：DFT 计算
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-24 DOI: 10.1107/S1600576724002061
Nazanin Mohseninia, Hamid Rezagholipour Dizaji, Nafiseh Memarian, Hossein Hajiabadi
{"title":"Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation","authors":"Nazanin Mohseninia,&nbsp;Hamid Rezagholipour Dizaji,&nbsp;Nafiseh Memarian,&nbsp;Hossein Hajiabadi","doi":"10.1107/S1600576724002061","DOIUrl":"https://doi.org/10.1107/S1600576724002061","url":null,"abstract":"<p>The structural and electronic properties of pure graphene, graphene with a vacancy, graphene with two vacancies and molybdenum-doped graphene were investigated. In addition, the adsorption of Mo atoms on graphene (G), reduced graphene (rG) and reduced graphene oxide (rGO) was examined. The possible energies of different active adsorption sites of nanostructured Mo-decorated G, rG and rGO have been calculated using density functional theory (DFT). Mo atoms are predicted to create bonds with six C atoms in G, three C atoms in rG, and both C and O atoms in rGO sheets after geometry optimizations. The study focused on changing the electronic structure of G, including opening the zero band gap and controlling the band structure, which was done by creating defects and adding impurities. The present study revealed a significant correlation between the adsorption of the Mo atom and the characteristics exhibited by frontier orbitals. The results indicated that the adsorption characteristics of Mo atoms in pure G, rG and rGO are different, despite chemisorption being the common mechanism. Specifically, Mo-decorated rG exhibited higher adsorption energy, while Mo-decorated G demonstrated a lower adsorption energy. According to these findings, it is reasonable to anticipate that Mo-decorated rG could be applied as a novel adsorbent for the removal of pollutants.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"770-781"},"PeriodicalIF":6.1,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141251260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-17
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"877-884"},"PeriodicalIF":6.1,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141251435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-17
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"714-727"},"PeriodicalIF":6.1,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141251434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-17
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"885-895"},"PeriodicalIF":6.1,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141251432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-17
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"734-740"},"PeriodicalIF":6.1,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141251433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Low-background ultrahigh-purity aluminium window for small-angle neutron scattering using monochromatic cold neutrons 利用单色冷中子进行小角中子散射的低背景超高纯铝窗
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-05-17 DOI: 10.1107/S160057672400373X
Takayuki Kumada, Ryuhei Motokawa, Hiroki Iwase
{"title":"Low-background ultrahigh-purity aluminium window for small-angle neutron scattering using monochromatic cold neutrons","authors":"Takayuki Kumada,&nbsp;Ryuhei Motokawa,&nbsp;Hiroki Iwase","doi":"10.1107/S160057672400373X","DOIUrl":"10.1107/S160057672400373X","url":null,"abstract":"<p>The 500 mm-diameter aluminium alloy neutron window in the SANS diffractometer SANS-J at JRR-3, Tokai, Japan, has been replaced by an ultrahigh-purity aluminium (5N-Al, &gt;99.999%) window. Although the 5N-Al window is three times thicker than the alloy window to compensate for the lower tensile strength, the background intensity in the small-angle neutron scattering (SANS) curve was successfully decreased by a factor of 10 at the maximum. The 5N-Al window is suitable not only for large-diameter neutron windows in SANS diffractometers but also for windows in their environmental apparatus which cannot be made of single-crystal silicon or other ceramics due to their poor availability, fracture strength, processability or affinity with metallic materials.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"728-733"},"PeriodicalIF":6.1,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141126173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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