Journal of Applied Crystallography最新文献

筛选
英文 中文
Top dusted adhesive tape sample preparation method for the X-ray diffraction analysis of small powder sample volumes with the Bragg-Brentano setup. 用Bragg-Brentano装置对小体积粉末样品进行x射线衍射分析的顶部粉尘胶带样品制备方法。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011920
Daniel Dickes, Uwe Glatzel
{"title":"Top dusted adhesive tape sample preparation method for the X-ray diffraction analysis of small powder sample volumes with the Bragg-Brentano setup.","authors":"Daniel Dickes, Uwe Glatzel","doi":"10.1107/S1600576724011920","DOIUrl":"https://doi.org/10.1107/S1600576724011920","url":null,"abstract":"<p><p>When performing X-ray diffraction (XRD) analysis of small powder sample volumes with the Bragg-Brentano setup, choosing an appropriate sample preparation method is important. This work provides practical information on the conventional top dusted sample preparation method and the top dusted adhesive tape sample preparation method. In the latter, the powder of interest is dusted onto an adhesive tape. Because adhesive tapes contribute to the measured XRD signal as background noise, care must be taken when using a particular adhesive tape. This work assists XRD users in selecting the most suitable adhesive tape for their purpose by providing the diffractograms (Cu <i>K</i>α<sub>1</sub> radiation) of 13 commercially available adhesive tapes used for office and packing applications. In general, tapes with a matte acetate or polyvinyl chloride backing are recommended as they cause a comparatively low background signal without high-intensity reflections.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"276-282"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798514/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364290","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
Hydro-static behaviour of highly inert Fomblin and Halocarbon fluids as pressure-transmitting media in high-pressure experiments. 高压实验中高惰性氟烃和卤代烃流体作为传压介质的静水行为。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576725000342
Klemen Motaln, Erik Uran, Nico Giordano, Simon Parsons, Matic Lozinšek
{"title":"Hydro-static behaviour of highly inert Fomblin and Halocarbon fluids as pressure-transmitting media in high-pressure experiments.","authors":"Klemen Motaln, Erik Uran, Nico Giordano, Simon Parsons, Matic Lozinšek","doi":"10.1107/S1600576725000342","DOIUrl":"10.1107/S1600576725000342","url":null,"abstract":"<p><p>A pressure-transmitting medium (PTM) plays an important role in diamond anvil cell (DAC) experiments as it ensures that the sample is exposed to hydro-static pressure. Although PTMs that are liquids under ambient conditions are the easiest to handle and load, the selection of chemically inert liquid media with established hydro-static properties is limited. To widen the choice of highly inert PTMs for high-pressure experiments, the hydro-static behaviours of Fomblin Z60, Fomblin Z25, Fomblin Y LVAC 06/6 and Halocarbon Oil 11-14 were investigated. The ruby fluorescence method was used to monitor the evolution of pressure gradients across the DAC sample chamber during compression and decompression. Fomblin Z60 and Fomblin Z25 perfluoro-polyethers, which are hydro-static to 1.7 and 1.5 GPa, respectively, exhibited the best hydro-static performance, followed by Halocarbon Oil 11-14 with a limit of 1.2 GPa, whereas the non-hydro-static behaviour of Fomblin Y LVAC 06/6 was observed above only 0.6 GPa.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"221-226"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798517/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364796","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
Microcalcifications in breast cancer tissue studied by X-ray absorption, emission, scattering and diffraction. 用x射线吸收、发射、散射和衍射研究乳腺癌组织中的微钙化。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011750
Thomas Huthwelker, Camelia N Borca, Davide Altamura, Liberato De Caro, Renzo Vanna, Fabio Corsi, Carlo Morasso, Greta Banfi, Giovanni Arpa, Oliver Bunk, Cinzia Giannini
{"title":"Microcalcifications in breast cancer tissue studied by X-ray absorption, emission, scattering and diffraction.","authors":"Thomas Huthwelker, Camelia N Borca, Davide Altamura, Liberato De Caro, Renzo Vanna, Fabio Corsi, Carlo Morasso, Greta Banfi, Giovanni Arpa, Oliver Bunk, Cinzia Giannini","doi":"10.1107/S1600576724011750","DOIUrl":"10.1107/S1600576724011750","url":null,"abstract":"<p><p>Microcalcifications (MC) are observed in various tissues and in relation to several diseases. For breast cancer, recent studies have reported differences in the nature of the MC and correlations to the degree of malignancy of the neoplasm. Here, investigations of benign, ductal carcinoma <i>in situ</i> (DCIS) and invasive ductal carcinoma (IDC) breast MC using X-ray fluorescence, X-ray absorption spectroscopy and wide-angle X-ray scattering are reported. While Mg has been observed in all MC, only for the benign MC has a rim of crystalline whitlockite been identified as a minor crystalline phase in addition to the major hy-droxy-apatite (HAP) one. MC in DCIS and IDC tissue exhibit a higher abundance of a high-crystallinity HAP phase in comparison with the less well ordered MC in the benign tissue. Moreover, the distribution of other trace elements in the MC, such as Na, S, Cl, Sr and Y, is observed. For the quantitative analysis of the elemental maps, the experimentally determined sample thickness in each pixel has been incorporated as an additional parameter in the fitting process to account for sample roughness.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"233-250"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798518/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364799","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
RAPID: an ImageJ macro for indexing electron diffraction zone axis spot patterns of cubic materials. 快速:一个用于标引立方材料的电子衍射区轴斑图案的ImageJ宏。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-26 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010215
Thomas E Weirich
{"title":"<i>RAPID</i>: an <i>ImageJ</i> macro for indexing electron diffraction zone axis spot patterns of cubic materials.","authors":"Thomas E Weirich","doi":"10.1107/S1600576724010215","DOIUrl":"10.1107/S1600576724010215","url":null,"abstract":"<p><p>As an extension to previous work, the <i>ImageJ</i> macro script <i>RAPID</i> (ratio-method pattern indexing) has been developed to allow instant indexing of calibrated and uncalibrated zone axis aligned electron diffraction patterns of cubic lattices using the <i>R<sub>n</sub></i> ratio principle. The program can be used to index zone axis aligned selected-area electron diffraction patterns, nanobeam electron diffraction patterns, transmission electron microscopy (TEM) Kikuchi patterns and even fast Fourier transforms of high-resolution (scanning) TEM images. The program allows the user to quickly assess whether the material under investigation belongs to the cubic crystal system, is pseudo-cubic or is not cubic at all by adjusting the boundary parameters and allowed errors for lattice indexing. The software also allows one to distinguish between the <i>P</i>, <i>I</i> and <i>F</i> Bravais lattices for certain zone axis directions. For calibrated diffraction patterns, the lattice parameters can be obtained, allowing verification of the material under investigation or phase identification in connection with a structural database. In addition, the program can be employed for determination or verification of the used instrument's camera constant when reference materials are used. Therefore, it is a convenient tool for on-site crystallographic analysis in TEM laboratories.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"2017-2029"},"PeriodicalIF":6.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611289/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142769107","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
GRASP Integrated 3D Plotter: GRIP. 集成3D绘图仪:抓地力。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-26 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010379
Paul M Neves, Jonathan S White
{"title":"<i>GRASP Integrated 3D Plotter</i>: <i>GRIP</i>.","authors":"Paul M Neves, Jonathan S White","doi":"10.1107/S1600576724010379","DOIUrl":"10.1107/S1600576724010379","url":null,"abstract":"<p><p>In research on mesoscale structure and correlations, small-angle neutron scattering (SANS) is increasingly being employed to map fully three-dimensional distributions of scattered intensity at low momentum transfer. While traditionally SANS experiments and data analysis methods are designed to prioritize the determination of salient information in only one or two dimensions, the trend towards volumetric intensity mapping experiments calls for new software tools to assist with analyzing the resulting datasets. In this paper, we describe the development of a new software module, the <i>GRASP Integrated 3D Plotter</i> (<i>GRIP</i>). <i>GRIP</i> adds numerous features to <i>GRASP</i>, a widely used SANS analysis program that was written in MATLAB and developed at the Institut Laue-Langevin, France. The <i>GRIP</i> module provides multiple methods of three-dimensional SANS data visualization and new abilities to perform 1D and 2D cuts in various momentum-space coordinate systems, including reciprocal lattice units relevant for single-crystal studies. <i>GRIP</i> also includes the ability to fit diffraction peaks to a fully three-dimensional ellipsoidal Gaussian function to extract peak parameters including peak intensity, location and width, as well as a built-in calculator for estimating the resolution-deconvolved 3D coherence lengths in a sample. <i>GRIP</i> thus represents a significant addition to <i>GRASP</i> which extends the utility and application of SANS. Valuable advantages are provided, in particular, for 'small-angle neutron diffraction' studies of mesoscale correlations in single crystals, such as those due to incommensurate magnetic spin textures like spirals and topological skyrmion lattices.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"2030-2042"},"PeriodicalIF":6.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611284/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142769105","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
Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures. 蛋白质-配体晶体结构中卤化抑制剂和配体的特异性辐射损伤。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-26 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010549
Matthew J Rodrigues, Marc Cabry, Gavin Collie, Michael Carter, Craig McAndrew, Robin L Owen, Benjamin R Bellenie, Yann-Vaï Le Bihan, Rob L M van Montfort
{"title":"Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.","authors":"Matthew J Rodrigues, Marc Cabry, Gavin Collie, Michael Carter, Craig McAndrew, Robin L Owen, Benjamin R Bellenie, Yann-Vaï Le Bihan, Rob L M van Montfort","doi":"10.1107/S1600576724010549","DOIUrl":"10.1107/S1600576724010549","url":null,"abstract":"<p><p>Protein-inhibitor crystal structures aid medicinal chemists in efficiently improving the potency and selectivity of small-molecule inhibitors. It is estimated that a quarter of lead molecules in drug discovery projects are halogenated. Protein-inhibitor crystal structures have shed light on the role of halogen atoms in ligand binding. They form halogen bonds with protein atoms and improve shape complementarity of inhibitors with protein binding sites. However, specific radiation damage (SRD) can cause cleavage of carbon-halogen (C-<i>X</i>) bonds during X-ray diffraction data collection. This study shows significant C-<i>X</i> bond cleavage in protein-ligand structures of the therapeutic cancer targets B-cell lymphoma 6 (BCL6) and heat shock protein 72 (HSP72) complexed with halogenated ligands, which is dependent on the type of halogen and chemical structure of the ligand. The study found that metrics used to evaluate the fit of the ligand to the electron density deteriorated with increasing X-ray dose, and that SRD eliminated the anomalous signal from brominated ligands. A point of diminishing returns is identified, where collecting highly redundant data reduces the anomalous signal that may be used to identify binding sites of low-affinity ligands or for experimental phasing. Straightforward steps are proposed to mitigate the effects of C-<i>X</i> bond cleavage on structures of proteins bound to halogenated ligands and to improve the success of anomalous scattering experiments.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"1951-1965"},"PeriodicalIF":6.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611281/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142769072","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
Advanced EXAFS analysis techniques applied to the L-edges of the lanthanide oxides. 先进的EXAFS分析技术应用于镧系氧化物的l边。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-22 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010240
Adam Smerigan, Adam S Hoffman, Lars Ostervold, Jiyun Hong, Jorge Perez-Aguillar, Ash C Caine, Lauren Greenlee, Simon R Bare
{"title":"Advanced EXAFS analysis techniques applied to the <i>L</i>-edges of the lanthanide oxides.","authors":"Adam Smerigan, Adam S Hoffman, Lars Ostervold, Jiyun Hong, Jorge Perez-Aguillar, Ash C Caine, Lauren Greenlee, Simon R Bare","doi":"10.1107/S1600576724010240","DOIUrl":"10.1107/S1600576724010240","url":null,"abstract":"<p><p>The unique properties of the lanthanide (Ln) elements make them critical components of modern technologies, such as lasers, anti-corrosive films and catalysts. Thus, there is significant interest in establishing structure-property relationships for Ln-containing materials to advance these technologies. Extended X-ray absorption fine structure (EXAFS) is an excellent technique for this task considering its ability to determine the average local structure around the Ln atoms for both crystalline and amorphous materials. However, the limited availability of EXAFS reference spectra of the Ln oxides and challenges in the EXAFS analysis have hindered the application of this technique to these elements. The challenges include the limited <i>k</i>-range available for the analysis due to the superposition of <i>L</i>-edges on the EXAFS, multielectron excitations (MEEs) creating erroneous peaks in the EXAFS and the presence of inequivalent absorption sites. Herein, we removed MEEs to model the local atomic environment more accurately for light Ln oxides. Further, we investigated the use of cubic and non-cubic lattice expansion to minimize the fitting parameters needed and connect the fitting parameters to physically meaningful crystal parameters. The cubic expansion reduced the number of fitting parameters but resulted in a statistically worse fit. The non-cubic expansion resulted in a similar quality fit and showed non-isotropic expansion in the crystal lattice of Nd<sub>2</sub>O<sub>3</sub>. In total, the EXAFS spectra and the fits for the entire set of Ln oxides (excluding promethium) are included. The knowledge developed here can assist in the structural determination of a wide variety of Ln compounds and can further studies on their structure-property relationships.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"1913-1923"},"PeriodicalIF":6.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611292/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142769041","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
TOMOMAN: a software package for large-scale cryo-electron tomography data preprocessing, community data sharing and collaborative computing. TOMOMAN:用于大规模低温电子断层扫描数据预处理、社区数据共享和协同计算的软件包。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-22 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010264
Sagar Khavnekar, Philipp S Erdmann, William Wan
{"title":"<i>TOMOMAN</i>: a software package for large-scale cryo-electron tomography data preprocessing, community data sharing and collaborative computing.","authors":"Sagar Khavnekar, Philipp S Erdmann, William Wan","doi":"10.1107/S1600576724010264","DOIUrl":"10.1107/S1600576724010264","url":null,"abstract":"<p><p>Cryo-electron tomography (cryo-ET) and subtomogram averaging (STA) are becoming the preferred methodologies for investigating subcellular and macromolecular structures in native or near-native environments. Although cryo-ET is amenable to a wide range of biological problems, these problems often have data-processing requirements that need to be individually optimized, precluding the notion of a one-size-fits-all processing pipeline. Cryo-ET data processing is also becoming progressively more complex due to the increasing number of packages for each processing step. Though each package has its strengths and weaknesses, independent development and different data formats make them difficult to interface with one another. <i>TOMOMAN</i> (<i>TOMOgram MANager</i>) is an extensible package for streamlining the interoperability of packages, enabling users to develop project-specific processing workflows. <i>TOMOMAN</i> does this by maintaining an internal metadata format and wrapping external packages to manage and perform preprocessing, from raw tilt-series data to reconstructed tomograms. <i>TOMOMAN</i> can also export these metadata between various STA packages. <i>TOMOMAN</i> includes tools for archiving projects to data repositories, allowing subsequent users to download <i>TOMOMAN</i> projects and directly resume processing. By tracking essential metadata, <i>TOMOMAN</i> streamlines data sharing, which improves the reproducibility of published results, reduces computational costs by minimizing reprocessing, and enables the distribution of cryo-ET projects between multiple groups and institutions. <i>TOMOMAN</i> provides a way for users to test different software packages in order to develop processing workflows that meet the specific needs of their biological questions and to distribute their results to the broader scientific community.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"2010-2016"},"PeriodicalIF":6.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611285/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142768127","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
Non-invasive nanoscale imaging of protein micro- and nanocrystals for screening crystallization conditions. 用于筛选结晶条件的蛋白质微晶体和纳米晶体的非侵入性纳米成像。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-22 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010124
Krishna Prasad Khakurel, Kei Hosomi, Wataru Inami, Kawata Yoshimasa
{"title":"Non-invasive nanoscale imaging of protein micro- and nanocrystals for screening crystallization conditions.","authors":"Krishna Prasad Khakurel, Kei Hosomi, Wataru Inami, Kawata Yoshimasa","doi":"10.1107/S1600576724010124","DOIUrl":"10.1107/S1600576724010124","url":null,"abstract":"<p><p>Crystallography has been the routine technique for studying high-resolution structures of proteins for over five decades. A major bottleneck in structure determination of macromolecules is obtaining crystals of a size and quality suitable for single-crystal X-ray crystallography experiments. Many challenging proteins either fail to grow into crystals or fail to grow into crystals of a size suitable for obtaining high-resolution structures using conventional X-ray crystallography. When it comes to smaller crystals, they can be used either for seeding to get larger crystals or for serial crystallography and electron diffraction for obtaining the structures. For both purposes, a limiting step is to non-invasively image such small crystals of sub-micrometre dimensions and to screen the conditions where such crystals prevail. Here we use cathodoluminescence-based (CL-based) nanoscopy to image protein nanocrystals. We show that crystals of micrometre and submicrometre dimensions can be non-invasively imaged by the CL-based nanoscope. The results presented here demonstrate the feasibility of non-invasive imaging of protein crystals with sub-100 nm resolution.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"1907-1912"},"PeriodicalIF":6.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611282/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142769060","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
Modulating phase segregation during spin-casting of fullerene-based polymer solar-cell thin films upon minor addition of a high-boiling co-solvent. 少量加入高沸点助溶剂对富勒烯基聚合物太阳能电池薄膜自旋铸造过程中相偏析的调制。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-11-17 eCollection Date: 2024-12-01 DOI: 10.1107/S1600576724010082
Kuan-Hsun Lu, Wei-Ru Wu, Chun-Jen Su, Po-Wei Yang, Norifumi L Yamada, Hong-Jun Zhuo, Show-An Chen, Wei-Tsung Chuang, Yi-Kang Lan, An-Chung Su, U-Ser Jeng
{"title":"Modulating phase segregation during spin-casting of fullerene-based polymer solar-cell thin films upon minor addition of a high-boiling co-solvent.","authors":"Kuan-Hsun Lu, Wei-Ru Wu, Chun-Jen Su, Po-Wei Yang, Norifumi L Yamada, Hong-Jun Zhuo, Show-An Chen, Wei-Tsung Chuang, Yi-Kang Lan, An-Chung Su, U-Ser Jeng","doi":"10.1107/S1600576724010082","DOIUrl":"10.1107/S1600576724010082","url":null,"abstract":"<p><p>The impact of additives on the nanoscale structures of spin-cast polymer composite films, particularly in polymer solar cells, is a topic of significant interest. This study focuses on the blend film comprising poly(thieno[3,4-<i>b</i>]thio-phene-<i>alt</i>-benzodi-thio-phene) (PTB7) and [6,6]-phenyl-C<sub>71</sub>-butyric acid methyl ester (PC<sub>71</sub>BM), exploring how additives like 1,8-di-iodo-octane (DIO) influence the film structures spin-cast from chloro-benzene solution. Combined results of specular X-ray and neutron reflectivity, grazing-incidence small- and wide-angle X-ray scattering (GISAXS and GIWAXS), and X-ray photoelectron spectroscopy indicate that DIO could significantly enhance the dispersion of PC<sub>71</sub>BM and reduce composition inhomogeneity in the film. Time-resolved GISAXS-GIWAXS with 100 ms resolution further captures a rapid spinodal decomposition of the mixture within 1 s in the constant-evaporation stage of spin-casting. Further combined with parallel analysis of time-resolved UV-Vis reflectance, these findings reveal that DIO mitigates the spinodal decomposition process by accelerating solvent evaporation, which, in turn, decelerates phase segregation, leading to a nucleation-driven process. These observations provide mechanistic insights into the role of additives in controlling the nanostructural evolution of spin-cast films by altering the kinetics of solvent evaporation and phase separation during the spin-coating process.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"57 Pt 6","pages":"1871-1883"},"PeriodicalIF":6.1,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11611283/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142769059","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信