Journal of Applied Crystallography最新文献_第2页

If you cannot see it, is it still there?

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S160057672500130X

Lukas Leitner, Jesse Hudspeth, Sebastiaan Werten, Bernhard Rupp

引用次数: 0

In situ small-angle X-ray scattering measurement at the Very Small Angle Neutron Scattering Instrument at the China Spallation Neutron Source.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725001232

Changli Ma, Xiong Lin, Zehuan Han, Songwen Xiao, Yongcheng He, Zhenqiang He, Fangwei Wang, He Cheng, Taisen Zuo

{"title":"In situ small-angle X-ray scattering measurement at the Very Small Angle Neutron Scattering Instrument at the China Spallation Neutron Source.","authors":"Changli Ma, Xiong Lin, Zehuan Han, Songwen Xiao, Yongcheng He, Zhenqiang He, Fangwei Wang, He Cheng, Taisen Zuo","doi":"10.1107/S1600576725001232","DOIUrl":"https://doi.org/10.1107/S1600576725001232","url":null,"abstract":"Small-angle X-ray and neutron scattering (SAXS and SANS) offer complementary insights into multi-scale and multiphase structures. Efforts have been made to integrate SAXS into SANS instruments, with only D22 at the Institut Laue-Langevin successfully implementing a SAXS setup; this was constrained to a horizontal geometry due to space limitations and high radiation noise. Here, we introduce an in situ vertical SAXS setup at beamline 14, Very Small Angle Neutron Scattering (VSANS) instrument, at the China Spallation Neutron Source. The compact vertical SAXS instrument without a beam stop, measuring 87 cm × 93 cm × 240 cm (W × L × H) and featuring a hoisting frame, can be easily installed in the VSANS sample room within 5 h. Utilizing a 50 mm-diameter neutron collimation guide, we can simultaneously detect X-rays from below and neutrons from behind, with the backboard of the SAXS chamber coated in a boron-aluminium alloy to reduce neutron background interference. Through testing with standard samples like deuterated and hydrogenated PEG, silver behenate, LaB6, and glass carbon, we demonstrate that concurrent neutron and X-ray measurements are successful.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"573-580"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957413/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576724012068

Erik Biehler, Silvina Pagola, Daniel Stam, Johannes Merkelbach, Christian Jandl, Tarek M Abdel-Fattah

{"title":"A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.","authors":"Erik Biehler, Silvina Pagola, Daniel Stam, Johannes Merkelbach, Christian Jandl, Tarek M Abdel-Fattah","doi":"10.1107/S1600576724012068","DOIUrl":"https://doi.org/10.1107/S1600576724012068","url":null,"abstract":"This study successfully implemented microcrystal electron diffraction (microED) and X-ray powder diffraction (XRPD) for the crystal structure determination of a new phase, TAF-CNU-1, Ni(C8H4O4)·3H2O, solved by microED from single microcrystals in the powder and refined at the kinematic and dynamic electron diffraction theory levels. This nickel metal-organic framework (MOF), together with its cobalt and manganese analogues with formula M(C8H4O4)·2H2O with M = MnII or CoII, were synthesized in aqueous media as one-pot preparations from the corresponding hydrated metal chlorides and sodium terephthalate, as a promising 'green' synthetic route to moisture-stable MOFs. The crystal structures of the two latter materials have been previously determined ab initio from X-ray powder diffraction. The advantages and disadvantages of both structural characterization techniques are briefly summarized. Additional solid-state property characterization was carried out using thermogravimetric analysis, scanning electron microscopy and Fourier transform infrared spectroscopy.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"398-411"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957409/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

SAStutorials.org - online tutorials on small-angle scattering data analysis.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725001062

Andreas Haahr Larsen, Jeppe Breum Jacobsen, Melissa Ann Graewert, Lau Blom Grøndahl, Carsten Svaneborg, Federica Sebastiani, Alexey G Kikhney, Arwen Irene Ingrid Tyler, Shinji Kihara, Kristian Lytje, Jan Skov Pedersen, Neshat Moslehi, Ilja Voets, Bence Fehér, Viktor Holm-Janas, Jesper Bruun, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard

{"title":"SAStutorials.org - online tutorials on small-angle scattering data analysis.","authors":"Andreas Haahr Larsen, Jeppe Breum Jacobsen, Melissa Ann Graewert, Lau Blom Grøndahl, Carsten Svaneborg, Federica Sebastiani, Alexey G Kikhney, Arwen Irene Ingrid Tyler, Shinji Kihara, Kristian Lytje, Jan Skov Pedersen, Neshat Moslehi, Ilja Voets, Bence Fehér, Viktor Holm-Janas, Jesper Bruun, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard","doi":"10.1107/S1600576725001062","DOIUrl":"https://doi.org/10.1107/S1600576725001062","url":null,"abstract":"Small-angle X-ray and neutron scattering (SAXS and SANS) are versatile techniques for studying the structure of various materials and particles, enabling investigations of structures from a few to hundreds of nanometres. However, interpreting SAXS or SANS data can be challenging, hence the need for effective training. Here, we present the website SAStutorials.org, which offers tutorials on small-angle scattering (SAS) data analysis. The website serves as a learning platform that supports active learning both in the classroom and through self-study. The tutorials cover basic concepts, advanced modelling and theoretical aspects of SAS. Each tutorial follows a structure based on the principle of SOLO taxonomy, guiding learners from minimal or no knowledge in a given area to the ability to tackle real-world problems. SAStutorials.org has been developed as a community tool, providing tutorials that encompass a broad range of data analysis types, leveraging various programs and investigating different materials. Moreover, the website and all its data are open source, encouraging contributions from the community.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"603-608"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957407/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystallographic, electronic and vibrational properties of 2D silicate monolayers.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-17 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000731

Gianfranco Ulian, Giovanni Valdrè

{"title":"Crystallographic, electronic and vibrational properties of 2D silicate monolayers.","authors":"Gianfranco Ulian, Giovanni Valdrè","doi":"10.1107/S1600576725000731","DOIUrl":"https://doi.org/10.1107/S1600576725000731","url":null,"abstract":"Phyllosilicates are promising materials for optoelectronic applications because of their interesting electronic and magnetic properties that can be modulated by specific ionic substitutions. They can be easily exfoliated down to a single layer, enabling their use in specific 2D applications, such as the creation of van der Waals heterostructures and other materials with tailored physical properties. The present work reports a theoretical investigation of the structural, electronic, Raman and infrared properties of the (001) monolayer of phlogopite [K(Mg,Fe)3Si3AlO10(OH)2, with Mg/Fe ratio ≥ 2] and how they change with different Fe2+/Mg2+ substitutions in the structure. Although other cations could occupy the octahedral sheet positions in phlogopite (and phyllosilicate in general), here the focus is only on Fe2+/Mg2+ substitution. To this aim, density functional theory simulations were performed using the B3LYP functional, including long-range interactions in the physical treatment. The structure of the single layer of phlogopite showed a decrease of the tetrahedral rotation angle near the interlayer cations in comparison with that of the bulk mineral, which led to a tetrahedral sheet with a hexagonal pattern close to ideality, and an electronic band structure with a decreased band gap energy, down to about 3 eV. All results were discussed against the few available experimental and theoretical data in the scientific literature, finding good agreement but also further extending the knowledge of this interesting natural 2D material.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"349-362"},"PeriodicalIF":6.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957405/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A generic cross-seeding approach to protein crystallization.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-17 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000457

Ido Caspy, Shan Tang, Dom Bellini, Fabrice Gorrec

引用次数: 0

An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-11 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576724012378

Jan Rohlíček, Václav Eigner, Jiří Czernek, Jiří Brus

{"title":"An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","authors":"Jan Rohlíček, Václav Eigner, Jiří Czernek, Jiří Brus","doi":"10.1107/S1600576724012378","DOIUrl":"https://doi.org/10.1107/S1600576724012378","url":null,"abstract":"The focus here is on the structural study of iso-thio-uronium salts and the application of intermolecular distances obtained by solid-state NMR (ssNMR) in determining crystal structures from powder diffraction data. The synthesis of three new tetra-fluoro-borate salts and two bromide salts of iso-thio-uronium compounds is presented first, followed by structural and spectroscopic studies. The tetra-fluoro-borates were further analysed using advanced ssNMR techniques to obtain a set of intermolecular 19F⋯13C, 11B⋯11B, 1H⋯1H and 13C⋯1H distances with an estimation of their precision. These distances were subsequently used as restraints in the crystal structure determination process from simulated powder diffraction data. The results show that using intermolecular distances obtained by ssNMR can increase the probability of finding the correct solution, creating new opportunities for the structural analysis of poorly diffracting compounds. This approach paves the way for solving more complex substances, such as solvates, cocrystals or complex polymorphs with many independent molecules, where traditional powder X-ray diffraction methods often reach their limits.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"321-332"},"PeriodicalIF":6.1,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957416/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764088","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Size-exclusion chromatography-small-angle neutron scattering system optimized for an instrument with medium neutron flux.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-11 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000779

Ken Morishima, Rintaro Inoue, Tatsuo Nakagawa, Masahiro Shimizu, Ritsuki Sakamoto, Tatsuro Oda, Koichi Mayumi, Masaaki Sugiyama

{"title":"Size-exclusion chromatography-small-angle neutron scattering system optimized for an instrument with medium neutron flux.","authors":"Ken Morishima, Rintaro Inoue, Tatsuo Nakagawa, Masahiro Shimizu, Ritsuki Sakamoto, Tatsuro Oda, Koichi Mayumi, Masaaki Sugiyama","doi":"10.1107/S1600576725000779","DOIUrl":"https://doi.org/10.1107/S1600576725000779","url":null,"abstract":"Biomacromolecular solutions inevitably contain impurities in addition to the target biomacromolecules. This has been a major obstacle to achieving high-precision solution scattering measurements. To overcome this problem, small-angle X-ray scattering (SAXS) coupled with size-exclusion chromatography (SEC-SAXS) has been developed. This method involves injecting the solution eluted by SEC directly into a measurement cell and conducting SAXS measurements during the elution of the target biomacromolecule. This technique has resulted in a paradigm shift in biomacromolecule solution scattering. Currently, the application of the SEC-SAXS system to small-angle neutron scattering (SANS) is being advanced. However, since the target biomacro-mol-ecules in the sample solution are not only purified but also diluted by SEC and pass through the sample cell in a short time, this method is being implemented in SANS instruments at high neutron flux. Here, we developed a new type of SEC-SANS system that can operate effectively with a SANS instrument at medium neutron flux. Its key innovation is the design and optimization of a dedicated flow path that allows for the storage of only the target biomolecules eluted from SEC in the sample cell. This innovation enables long-duration measurements, termed the 'stopping mode', for SEC samples. Consequently, this method allows for acquiring high-precision solution scattering data for target biomacromol-ecules, enabling SEC-SANS measurements even with SANS instruments at medium neutron flux.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"595-602"},"PeriodicalIF":6.1,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957415/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Insights into distorted lamellar phases with small-angle scattering and machine learning.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-11 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000317

Chi-Huan Tung, Lijie Ding, Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Bobby G Sumpter, Changwoo Do, Wei-Ren Chen

{"title":"Insights into distorted lamellar phases with small-angle scattering and machine learning.","authors":"Chi-Huan Tung, Lijie Ding, Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Bobby G Sumpter, Changwoo Do, Wei-Ren Chen","doi":"10.1107/S1600576725000317","DOIUrl":"https://doi.org/10.1107/S1600576725000317","url":null,"abstract":"Lamellar phases are essential in various soft matter systems, with topological defects significantly influencing their mechanical properties. In this report, we present a machine-learning approach for quantitatively analyzing the structure and dynamics of distorted lamellar phases using scattering techniques. By leveraging the mathematical framework of Kolmogorov-Arnold networks, we demonstrate that the conformations of these distorted phases - expressed as superpositions of complex waves - can be reconstructed from small-angle scattering intensities. Through the contour analysis of wave field phase singularities, we obtain the statistics of the spatial distribution of topological defects. Furthermore, we establish that the temporal evolution of these defects can be derived from the time-dependent traveling wave field, informed by the dispersion relation of spectral components. This method opens new avenues for investigating the dynamics of distorted lamellar phases using various dynamic scattering techniques such as neutron spin echo and X-ray photon correlation spectroscopy. These findings enhance our microscopic understanding of how defects influence the physical properties of lamellar materials, with implications for both equilibrium and non-equilibrium states in general lamellar systems.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"523-534"},"PeriodicalIF":6.1,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957410/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Method of precise optical crystal alignment by tilting the diamond anvil cell.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724012500

Eduard B Rusanov, Michael D Wörle, Maksym V Kovalenko

引用次数: 0