Powder Diffraction最新文献

筛选
英文 中文
Crystal structure of racemic benserazide hydrochloride Form I, C 10 H 16 N 3 O 5 Cl 外消旋苯塞拉嗪盐酸盐的晶体结构形式:c10h16n3o5cl
4区 材料科学
Powder Diffraction Pub Date : 2024-10-21 DOI: 10.1017/s0885715624000496
James A. Kaduk, Anja Došen, Thomas N. Blanton
{"title":"Crystal structure of racemic benserazide hydrochloride Form I, C <sub>10</sub> H <sub>16</sub> N <sub>3</sub> O <sub>5</sub> Cl","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715624000496","DOIUrl":"https://doi.org/10.1017/s0885715624000496","url":null,"abstract":"The crystal structure of benserazide hydrochloride Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Benserazide hydrochloride Form I crystallizes in space group P2 1 / n (#14) with a = 19.22983(15), b = 14.45066(10), c = 4.57982(2) Å, β = 93.6935(3), V = 1270.014(15) Å 3 , and Z = 4 at 295 K. The crystal structure contains pairs of hydrogen-bonded benserazide cations, which are hydrogen bonded to chloride anions, resulting in chains along the c -axis. In addition, O–H⋯Cl, N–H⋯O, O–H⋯N, and O–H⋯O hydrogen bonds link the cations and anions into a three-dimensional framework. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 1","pages":"65-71"},"PeriodicalIF":0.0,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/ADC0EB3618AA3262F9A6B17E443B80D6/S0885715624000496a.pdf/div-class-title-crystal-structure-of-racemic-benserazide-hydrochloride-form-i-c-span-class-sub-10-span-h-span-class-sub-16-span-n-span-class-sub-3-span-o-span-class-sub-5-span-cl-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147888637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 proposed crystal structure of lifitegrast sesquihydrate Form A, (C 29 H 24 Cl 2 N 2 O 7 S) 2 (H 2 O) 3 一种拟制的半水合物的晶体结构形式A, (c29h24cl2n2o7s) 2 (h2o) 3
4区 材料科学
Powder Diffraction Pub Date : 2024-10-16 DOI: 10.1017/s0885715624000459
James A. Kaduk, M. Rost, Anja Došen, Thomas N. Blanton
{"title":"A proposed crystal structure of lifitegrast sesquihydrate Form A, (C <sub>29</sub> H <sub>24</sub> Cl <sub>2</sub> N <sub>2</sub> O <sub>7</sub> S) <sub>2</sub> (H <sub>2</sub> O) <sub>3</sub>","authors":"James A. Kaduk, M. Rost, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715624000459","DOIUrl":"https://doi.org/10.1017/s0885715624000459","url":null,"abstract":"A proposed crystal structure of lifitegrast Form A has been derived using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Lifitegrast sesquihydrate Form A crystallizes in space group P2 1 (#4) with a = 18.2526(4), b = 5.15219(6), c = 30.1962(6) Å, β = 90.8670(19), V = 2839.35(7) Å 3 , and Z = 4 at 295 K. The crystal structure consists of discrete lifitegrast molecules linked by hydrogen bonds among carboxylic acid groups, carbonyl groups, and water molecules into a three-dimensional framework. The water molecules occur in clusters. Each water molecule acts as a donor in two O–H⋯O hydrogen bonds, and as an acceptor. One water molecule acts as an acceptor in a water–water O–H⋯O hydrogen bond, and all three water molecules are acceptors in C–H⋯O hydrogen bonds. Each carboxylic acid group acts as a donor in a strong discrete O–H⋯O hydrogen bond; one to a water molecule and the other to a carbonyl group. The amino groups both form N–H⋯O hydrogen bonds to carbonyl groups. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"39 4","pages":"275-282"},"PeriodicalIF":0.0,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/322F343C45D919C16BC9D692FAC8E033/S0885715624000459a.pdf/div-class-title-a-proposed-crystal-structure-of-lifitegrast-sesquihydrate-form-a-c-span-class-sub-29-span-h-span-class-sub-24-span-cl-span-class-sub-2-span-n-span-class-sub-2-span-o-span-class-sub-7-span-s-span-class-sub-2-span-h-span-class-sub-2-span-o-span-class-sub-3-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147906295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Crystal structure of gepirone, C 19 H 29 N 5 O 2 孕酮c19h29n5o2的晶体结构
4区 材料科学
Powder Diffraction Pub Date : 2024-10-11 DOI: 10.1017/s0885715624000514
James A. Kaduk, Anja Došen, Thomas N. Blanton
{"title":"Crystal structure of gepirone, C <sub>19</sub> H <sub>29</sub> N <sub>5</sub> O <sub>2</sub>","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715624000514","DOIUrl":"https://doi.org/10.1017/s0885715624000514","url":null,"abstract":"The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P2 1 /a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å 3 , and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 1","pages":"76-81"},"PeriodicalIF":0.0,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/612307546A3DD67574D9C0CBF4B23140/S0885715624000514a.pdf/div-class-title-crystal-structure-of-gepirone-c-span-class-sub-19-span-h-span-class-sub-29-span-n-span-class-sub-5-span-o-span-class-sub-2-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147897167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 Novel Pan-RAS Inhibitor with a Unique Mechanism of Action Blocks Tumor Growth in Mouse Models of GI Cancer. 一种具有独特作用机制的新型泛 RAS 抑制剂可阻断消化道癌症小鼠模型中的肿瘤生长。
IF 0.3 4区 材料科学
Powder Diffraction Pub Date : 2024-10-07 DOI: 10.1101/2023.05.17.541233
Jeremy B Foote, Tyler E Mattox, Adam B Keeton, Xi Chen, Forrest Smith, Kristy L Berry, Thomas Holmes, Junwei Wang, Chung-Hui Huang, Antonio B Ward, Amit K Mitra, Veronica Ramirez-Alcantara, Cherlene Hardy, Karrianne G Fleten, Kjersti Flatmark, Karina J Yoon, Sujith Sarvesh, Ganji Purnachandra Nagaraju, Dhana Sekhar Reddy Bandi, Yulia Y Maxuitenko, Jacob Valiyaveettil, Julienne L Carstens, Donald J Buchsbaum, Jennifer Yang, Gang Zhou, Elmar Nurmemmedov, Ivan Babic, Vadim Gaponenko, Hazem Abdelkarim, Michael R Boyd, Gregory S Gorman, Upender Manne, Sejong Bae, Bassel F El-Rayes, Gary A Piazza
{"title":"A Novel Pan-RAS Inhibitor with a Unique Mechanism of Action Blocks Tumor Growth in Mouse Models of GI Cancer.","authors":"Jeremy B Foote, Tyler E Mattox, Adam B Keeton, Xi Chen, Forrest Smith, Kristy L Berry, Thomas Holmes, Junwei Wang, Chung-Hui Huang, Antonio B Ward, Amit K Mitra, Veronica Ramirez-Alcantara, Cherlene Hardy, Karrianne G Fleten, Kjersti Flatmark, Karina J Yoon, Sujith Sarvesh, Ganji Purnachandra Nagaraju, Dhana Sekhar Reddy Bandi, Yulia Y Maxuitenko, Jacob Valiyaveettil, Julienne L Carstens, Donald J Buchsbaum, Jennifer Yang, Gang Zhou, Elmar Nurmemmedov, Ivan Babic, Vadim Gaponenko, Hazem Abdelkarim, Michael R Boyd, Gregory S Gorman, Upender Manne, Sejong Bae, Bassel F El-Rayes, Gary A Piazza","doi":"10.1101/2023.05.17.541233","DOIUrl":"10.1101/2023.05.17.541233","url":null,"abstract":"<p><p>Here, we describe a novel pan-RAS inhibitor, ADT-007, that potently inhibited the growth of RAS mutant cancer cells irrespective of the RAS mutation or isozyme. RAS <sup>WT</sup> cancer cells with GTP-activated RAS from upstream mutations were equally sensitive. Conversely, RAS <sup>WT</sup> cancer cells harboring downstream BRAF mutations and normal cells were essentially insensitive to ADT-007. Sensitivity of cancer cells to ADT-007 required activated RAS and dependence on RAS for proliferation, while insensitivity was attributed to metabolic deactivation by UDP-glucuronosyltransferases expressed in RAS <sup>WT</sup> and normal cells but repressed in RAS mutant cancer cells. ADT-007 binds nucleotide-free RAS to block GTP activation of effector interactions and MAPK/AKT signaling, resulting in mitotic arrest and apoptosis. ADT-007 displayed unique advantages over mutant-specific KRAS and pan-KRAS inhibitors, as well as other pan-RAS inhibitors that could impact <i>in vivo</i> antitumor efficacy by escaping compensatory mechanisms leading to resistance. Local administration of ADT-007 showed robust antitumor activity in syngeneic immune-competent and xenogeneic immune-deficient mouse models of colorectal and pancreatic cancer. The antitumor activity of ADT-007 was associated with the suppression of MAPK signaling and activation of innate and adaptive immunity in the tumor immune microenvironment. Oral administration of ADT-007 prodrug also inhibited tumor growth, supporting further development of this novel class of pan-RAS inhibitors for RAS-driven cancers.</p><p><strong>Significance: </strong>ADT-007 has unique pharmacological properties with distinct advantages over other RAS inhibitors by circumventing resistance and activating antitumor immunity. ADT-007 prodrugs and analogs with oral bioavailability warrant further development for RAS-driven cancers.</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"11 1","pages":""},"PeriodicalIF":0.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10849544/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78954501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
X-ray powder diffraction data for mosapride dihydrogen citrate dihydrate 柠檬酸莫沙必利二水合物的 X 射线粉末衍射数据
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s088571562400040x
Analio J. Dugarte-Dugarte, Robert A. Toro, José Antonio Henao, Graciela Díaz de Delgado, José Miguel Delgado
{"title":"X-ray powder diffraction data for mosapride dihydrogen citrate dihydrate","authors":"Analio J. Dugarte-Dugarte, Robert A. Toro, José Antonio Henao, Graciela Díaz de Delgado, José Miguel Delgado","doi":"10.1017/s088571562400040x","DOIUrl":"https://doi.org/10.1017/s088571562400040x","url":null,"abstract":"The previously unindexed laboratory X-ray powder diffraction data of mosapride dihydrogen citrate dihydrate, an API used to stimulate gastrointestinal motility, has been recorded at room temperature. Using these data, the crystal structure of this API has been refined in space group <jats:italic>P</jats:italic>2<jats:sub>1</jats:sub>/<jats:italic>c</jats:italic> (No. 14) with <jats:italic>a</jats:italic> = 18.707(4) Å, <jats:italic>b</jats:italic> = 9.6187(1) Å, <jats:italic>c</jats:italic> = 18.2176(4) Å, <jats:italic>β</jats:italic> = 114.164(1)°, <jats:italic>V</jats:italic> = 2990.74(8) Å<jats:sup>3</jats:sup>, and <jats:italic>Z</jats:italic> = 4. The structure of this material corresponds to the phase associated with CSD Refcode LUWPOL determined at 93 K. The Rietveld refinement, carried out with TOPAS-Academic, proved the single nature of the sample and the quality of the data recorded.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"5 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Optimizing surface properties in pure titanium for dental implants: a crystallographic analysis of sandblasting and acid-etching techniques 优化牙科植入物用纯钛的表面特性:喷砂和酸蚀技术的结晶学分析
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s0885715624000320
Krisna Adhitya, Tika Mustika, Maykel Manawan, Ika Maria Ulfah, Razie Hanafi, Iwan Setyadi, Suryadi, Arif Hidayat, Mirza Wibisono, Joni Sah, Giri Wahyu Alam, Muslim Efendi Harahap, Hadi Prianto Sulaikan, Nandang Suhendra, I Nyoman Jujur
{"title":"Optimizing surface properties in pure titanium for dental implants: a crystallographic analysis of sandblasting and acid-etching techniques","authors":"Krisna Adhitya, Tika Mustika, Maykel Manawan, Ika Maria Ulfah, Razie Hanafi, Iwan Setyadi, Suryadi, Arif Hidayat, Mirza Wibisono, Joni Sah, Giri Wahyu Alam, Muslim Efendi Harahap, Hadi Prianto Sulaikan, Nandang Suhendra, I Nyoman Jujur","doi":"10.1017/s0885715624000320","DOIUrl":"https://doi.org/10.1017/s0885715624000320","url":null,"abstract":"<p>Surface roughness is a critical factor affecting the performance of dental implants. One approach to influence this is through sandblasted, large grit, acid-etched (SLA) modification on pure titanium implant surfaces. In this study, SLA was performed on grade IV pure titanium. Sandblasting was conducted at distances of 2, 4, and 6 cm. Subsequently, the samples were etched with a mixed acid solution of HCl, H<span>2</span>SO<span>4</span>, and H<span>2</span>O for 0, 30, and 60 min. Surface roughness and X-ray diffraction (XRD) characterizations were conducted on the samples. The results revealed that surface roughness increased but was not too significant as the sandblasting distance decreased. Longer etching durations for sandblasted with acid-etched samples led to reduced surface roughness (<span>Sa</span> and <span>Sz</span>). It was found that a 60 min-etched sample resulted in optimal <span>Sa</span>, <span>Sz</span>, and <span>Ssk</span> values, i.e., 1.19 μm, 13.76 μm, and −0.60, respectively. The XRD texture was significantly influenced by sandblasting, with compressive residual stress increasing as the sandblasting distance decreased. Normal stress causes hill formations at shorter sandblasting distances. For etched samples, the residual stress decreased with longer etching durations. Normal stress-decreasing trend aligns with the initial reduction in hill and valley within the samples and subsequent hill enhancement at extended etching duration.</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"31 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 elucidation of the dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) (C14H12Cl2MoN2O2) 二氯二氧代-[(4,7-二甲基)-1,10-菲罗啉]钼(VI)(C14H12Cl2MoN2O2)的结构阐释
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s0885715624000393
John D. Bonilla, Hernando Camargo, Nelson J. Castellanos
{"title":"Structural elucidation of the dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) (C14H12Cl2MoN2O2)","authors":"John D. Bonilla, Hernando Camargo, Nelson J. Castellanos","doi":"10.1017/s0885715624000393","DOIUrl":"https://doi.org/10.1017/s0885715624000393","url":null,"abstract":"In this work, the synthesis, characterization, and X-ray powder diffraction data for dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) are reported. The crystal structure of this compound was solved from powder diffraction data using the simulated annealing method with a subsequent refinement using the Rietveld method. The dioxo-molybdenum (VI) complex C<jats:sub>14</jats:sub>H<jats:sub>12</jats:sub>Cl<jats:sub>2</jats:sub>MoN<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub> crystallizes in a monoclinic system with space group C2/c (N° 15) with refined unit-cell parameters <jats:italic>a</jats:italic> = 12.9495 (5) Å, <jats:italic>b</jats:italic> = 9.7752 (4) Å<jats:italic>,c</jats:italic> = 12.0069 (6) Å, <jats:italic>β =</jats:italic> 101.702 (3) °, unit-cell volume <jats:italic>V =</jats:italic> 1488.27 (11) Å<jats:sup>3</jats:sup>, and values of <jats:italic>Z′</jats:italic> = 0.5 <jats:italic>and Z =</jats:italic> 4. The molecules are organized into chains diagonally along the <jats:italic>a</jats:italic> and <jats:italic>c</jats:italic> axis. Parallel polyhedra are observed along these axes formed by the interactions of Mo, Cl, O, and N atoms present in the coordination sphere. The crystalline packing of this dioxo-molybdenum (VI) complex is dominated by five intermolecular hydrogen bonds, two intramolecular hydrogen bonds, and the four interactions between the centroids <jats:italic>(CgI</jats:italic>⋯<jats:italic>CgJ</jats:italic>) of the aromatic rings. An analysis of the Hirshfeld surface revealed that the greatest contributions of the attractive forces are given by <jats:italic>H</jats:italic>⋯<jats:italic>Cl/Cl</jats:italic>⋯<jats:italic>H, H</jats:italic>⋯<jats:italic>C/C</jats:italic>⋯<jats:italic>H, H</jats:italic>⋯<jats:italic>O/O</jats:italic>⋯<jats:italic>H,</jats:italic> and <jats:italic>H</jats:italic>⋯<jats:italic>H</jats:italic> interactions.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"39 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Crystal structure of perfluorononanoic acid, C9HF17O2 全氟壬酸 C9HF17O2 的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s0885715624000356
Joel W. Reid, Trimaan Malik, Michael G. Pravica, Adam F. G. Leontowich, Aly Rahemtulla
{"title":"Crystal structure of perfluorononanoic acid, C9HF17O2","authors":"Joel W. Reid, Trimaan Malik, Michael G. Pravica, Adam F. G. Leontowich, Aly Rahemtulla","doi":"10.1017/s0885715624000356","DOIUrl":"https://doi.org/10.1017/s0885715624000356","url":null,"abstract":"The crystal structure of perfluorononanoic acid (PFNA) was solved via parallel tempering using synchrotron powder diffraction data obtained from the Brockhouse X-ray Diffraction and Scattering (BXDS) Wiggler Lower Energy (WLE) beamline at the Canadian Light Source. PFNA crystallizes in monoclinic space group <jats:italic>P2</jats:italic><jats:sub>1</jats:sub><jats:italic>/c</jats:italic> (#14) with lattice parameters <jats:italic>a</jats:italic> = 26.172(1) Å, <jats:italic>b</jats:italic> = 5.6345(2) Å, <jats:italic>c</jats:italic> = 10.9501(4) Å, and <jats:italic>β</jats:italic> = 98.752(2)°. The crystal structure is composed of dimers, with pairs of PFNA molecules connected by hydrogen bonds via the carboxylic acid functional groups. The Rietveld-refined structure was compared to a density functional theory-optimized structure, and the root-mean-square Cartesian difference was larger than normally observed for correct powder structures. The powder data likely exhibited evidence of disorder which was not successfully modeled.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"53 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Energy-dispersive diffraction tomography of shark vertebral centra 鲨鱼脊椎中心的能量色散衍射断层扫描
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-09-16 DOI: 10.1017/s0885715624000307
Jun-Sang Park, Ryan M. Horn, Haiyan Chen, Kelsey C. James, Michelle S. Passerotti, Lisa J. Natanson, Stuart R. Stock
{"title":"Energy-dispersive diffraction tomography of shark vertebral centra","authors":"Jun-Sang Park, Ryan M. Horn, Haiyan Chen, Kelsey C. James, Michelle S. Passerotti, Lisa J. Natanson, Stuart R. Stock","doi":"10.1017/s0885715624000307","DOIUrl":"https://doi.org/10.1017/s0885715624000307","url":null,"abstract":"<p>Shark vertebrae and their centra (vertebral bodies) are high-performance structures able to survive millions of cycles of high amplitude strain despite lacking a repair mechanism for accumulating damage. Shark centra consist of mineralized cartilage, a biocomposite of bioapatite (bAp), and collagen, and the nanocrystalline bAp's contribution to functionality remains largely uninvestigated. Using the multiple detector energy-dispersive diffraction (EDD) system at 6-BM-B, the Advanced Photon Source, and 3D tomographic sampling, the 3D functionality of entire centra were probed. Immersion in ethanol vs phosphate-buffered saline produces only small changes in bAp <span>d</span>-spacing within a great hammerhead centrum. EDD mapping under <span>in situ</span> loading was performed an entire blue shark centrum, and 3D maps of bAp strain showed the two structural zones of the centrum, the corpus calcareum and intermedialia, contained opposite-signed strains approaching 0.5%, and application of ~8% nominal strain did not alter these strain magnitudes and their spatial distribution.</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"65 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Characterization of MoS2 films via simultaneous grazing incidence X-ray diffraction and grazing incidence X-ray fluorescence (GIXRD/GIXRF) 通过同时掠入射 X 射线衍射和掠入射 X 射线荧光 (GIXRD/GIXRF) 对 MoS2 薄膜进行表征
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-09-13 DOI: 10.1017/s0885715624000319
Mark A. Rodriguez, Tomas F. Babuska, John Curry, James J. M. Griego, Mike T. Dugger, Steven R. Larson, Alex Mings
{"title":"Characterization of MoS2 films via simultaneous grazing incidence X-ray diffraction and grazing incidence X-ray fluorescence (GIXRD/GIXRF)","authors":"Mark A. Rodriguez, Tomas F. Babuska, John Curry, James J. M. Griego, Mike T. Dugger, Steven R. Larson, Alex Mings","doi":"10.1017/s0885715624000319","DOIUrl":"https://doi.org/10.1017/s0885715624000319","url":null,"abstract":"<p>Physical vapor deposited (PVD) molybdenum disulfide (nominal composition MoS<span>2</span>) is employed as a thin film solid lubricant for extreme environments where liquid lubricants are not viable. The tribological properties of MoS<span>2</span> are highly dependent on morphological attributes such as film thickness, orientation, crystallinity, film density, and stoichiometry. These structural characteristics are controlled by tuning the PVD process parameters, yet undesirable alterations in the structure often occur due to process variations between deposition runs. Nondestructive film diagnostics can enable improved yield and serve as a means of tuning a deposition process, thus enabling quality control and materials exploration. Grazing incidence X-ray diffraction (GIXRD) for MoS<span>2</span> film characterization provides valuable information about film density and grain orientation (texture). However, the determination of film stoichiometry can only be indirectly inferred via GIXRD. The combination of density and microstructure via GIXRD with chemical composition via grazing incidence X-ray fluorescence (GIXRF) enables the isolation and decoupling of film density, composition, and microstructure and their ultimate impact on film layer thickness, thereby improving coating thickness predictions via X-ray fluorescence. We have augmented an existing GIXRD instrument with an additional X-ray detector for the simultaneous measurement of energy-dispersive X-ray fluorescence spectra during the GIXRD analysis. This combined GIXRD/GIXRF analysis has proven synergetic for correlating chemical composition to the structural aspects of MoS<span>2</span> films provided by GIXRD. We present the usefulness of the combined diagnostic technique via exemplar MoS<span>2</span> film samples and provide a discussion regarding data extraction techniques of grazing angle series measurements.</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"64 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142217360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
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
小红书