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Comparative study of the isothermal solid-state reaction systems of kaolinite–Na2CO3 and kaolinite–quartz–Na2CO3 for coal gangue activation 高岭石- na2co3和高岭石-石英- na2co3等温固相反应体系对煤矸石活化作用的比较研究
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-10-26 DOI: 10.1017/S0885715622000434
Kezhou Yan, Yaru Guo, Yuanyuan Zhang, Yanxia Guo, F. Cheng
{"title":"Comparative study of the isothermal solid-state reaction systems of kaolinite–Na2CO3 and kaolinite–quartz–Na2CO3 for coal gangue activation","authors":"Kezhou Yan, Yaru Guo, Yuanyuan Zhang, Yanxia Guo, F. Cheng","doi":"10.1017/S0885715622000434","DOIUrl":"https://doi.org/10.1017/S0885715622000434","url":null,"abstract":"A clear understanding of the solid-state reaction of kaolinite (Kln), quartz (Qtz), and sodium carbonate (Na2CO3) is of great significance for the process optimization of coal gangue calcined with Na2CO3. In this work, a comparative study of the isothermal solid-state reaction systems of Kln–Na2CO3 and Kln–Qtz–Na2CO3 was performed by means of X-ray diffraction (XRD), scanning electron microscope, and energy dispersion spectroscopy (SEM-EDS). The results showed that the calcined products both for these reaction systems mainly contain different kinds of sodium aluminum silicates (e.g., NaAlSiO4, Na1.55Al1.55Si0.45O4, and Na1.95Al1.95Si0.05O4) and various kinds of sodium silicates (e.g., Na2Si3O7, Na2SiO3, and Na6Si2O7). The mass percentage of Na2CO3 played a key role in the phase transformation, determining the Na/Al/Si molar ratio of the formed sodium aluminum silicates. Compared with the reaction system of Kln–Na2CO3, the existence of Qtz inhibited the formation of sodium aluminum silicates in the reaction system of Kln–Qtz–Na2CO3. It should be noted that the formed phases both for these reaction systems were slightly different from that of the thermodynamical calculated results of Na2O–SiO2–Al2O3 using FactSage™ software. According to both the experimental and calculated results, a reasonable batching area for coal gangue activation was proposed that the addition of Na2CO3 should be in the range of 20–50% of the total mass of Kln, Qtz, and Na2CO3.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"190 - 199"},"PeriodicalIF":0.5,"publicationDate":"2022-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47172257","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 ponazuril, C18H14F3N3O6S ponazuril, C18H14F3N3O6S晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000409
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of ponazuril, C18H14F3N3O6S","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000409","DOIUrl":"https://doi.org/10.1017/S0885715622000409","url":null,"abstract":"The crystal structure of ponazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ponazuril crystallizes in space group P21/c (#14) with a = 8.49511(6), b = 12.38696(6), c = 18.84239(17) Å, β = 96.7166(4)°, V = 1969.152(12) Å3, and Z = 4. N–H⋯O hydrogen bonds link the molecules into chains along the a-axis, with a graph set C1,1(6). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"225 - 229"},"PeriodicalIF":0.5,"publicationDate":"2022-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"57032058","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 haloxon, C14H14Cl3O6P 卤代芳烃C14H14Cl3O6P的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000422
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of haloxon, C14H14Cl3O6P","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000422","DOIUrl":"https://doi.org/10.1017/S0885715622000422","url":null,"abstract":"The crystal structure of haloxon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Haloxon crystallizes in space group P21/n (#14) with a = 19.60382(6), b = 10.05473(3), c = 8.73591(2) Å, β = 92.6617(2)°, V = 1720.088(11) Å3, and Z = 4. The structure consists of discrete molecules. The mean planes of the fused ring systems are approximately 0–11 and 011. The rings form staggered stacks perpendicular to these planes. There are no traditional hydrogen bonds in the structure, but several C–H⋯O and C–H⋯Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"235 - 239"},"PeriodicalIF":0.5,"publicationDate":"2022-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49559596","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 imepitoin, C13H14ClN3O2 imepitoin C13H14ClN3O2的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000392
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of imepitoin, C13H14ClN3O2","authors":"J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000392","DOIUrl":"https://doi.org/10.1017/S0885715622000392","url":null,"abstract":"The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å3, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H⋯O, C–H⋯N, and C–H⋯Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"206 - 210"},"PeriodicalIF":0.5,"publicationDate":"2022-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45060578","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 diclazuril, C17H9Cl3N4O2 二氯氰脲C17H9Cl3N4O2的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000410
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of diclazuril, C17H9Cl3N4O2","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000410","DOIUrl":"https://doi.org/10.1017/S0885715622000410","url":null,"abstract":"The crystal structure of diclazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diclazuril crystallizes in space group P21/a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) Å, β = 91.7912(7)°, V = 1656.629(15) Å3, and Z = 4. The crystal structure consists of layers of molecules parallel to the ac-plane. A strong N–H⋯O hydrogen bond links the molecules into dimers along the a-axis with a graph set R2,2(8). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"230 - 234"},"PeriodicalIF":0.5,"publicationDate":"2022-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42441835","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 nequinate, C22H23NO4 nequinate C22H23NO4的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-09-19 DOI: 10.1017/S0885715622000379
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of nequinate, C22H23NO4","authors":"J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000379","DOIUrl":"https://doi.org/10.1017/S0885715622000379","url":null,"abstract":"The crystal structure of nequinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Nequinate crystallizes in the space group P21/c (#14) with a = 18.35662(20), b = 11.68784(6), c = 9.06122(4) Å, β = 99.3314(5)°, V = 1918.352(13) Å3, and Z = 4. The crystal structure is dominated by the stacking of the approximately planar molecules. N–H⋯O hydrogen bonds link adjacent molecules into chains parallel to the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"211 - 215"},"PeriodicalIF":0.5,"publicationDate":"2022-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46923218","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 from laboratory X-ray powder diffraction data, DFT-D calculations, and Hirshfeld surface analysis of (S)-dapoxetine hydrochloride 从实验室x射线粉末衍射数据、DFT-D计算和Hirshfeld表面分析得出(S)-盐酸达泊西汀的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-09-13 DOI: 10.1017/S0885715622000380
Analio Dugarte-Dugarte, R. Toro, J. van de Streek, J. Henao, G. C. Diaz de Delgado, J. M. Delgado
{"title":"Crystal structure from laboratory X-ray powder diffraction data, DFT-D calculations, and Hirshfeld surface analysis of (S)-dapoxetine hydrochloride","authors":"Analio Dugarte-Dugarte, R. Toro, J. van de Streek, J. Henao, G. C. Diaz de Delgado, J. M. Delgado","doi":"10.1017/S0885715622000380","DOIUrl":"https://doi.org/10.1017/S0885715622000380","url":null,"abstract":"The previously unreported crystal structure of (S)-Dapoxetine hydrochloride (DAPHCl), the only active pharmaceutical ingredient specially developed for the treatment of premature ejaculation in men, has been determined from laboratory X-ray powder diffraction data with DASH and refined by the Rietveld method with TOPAS-Academic. The structure was evaluated and optimized by dispersion-corrected DFT calculations. This compound crystallizes in an orthorhombic cell, space group P212121, with unit-cell parameters a= 6.3208(3) Å, b = 10.6681(5) Å, c = 28.1754(10) Å, V = 1899.89(14) Å3, Z = 4. The refinement converged to Rp = 0.0442, Rwp = 0.0577, and GoF = 2.440. The crystal structure is a complex 3D arrangement of DAPHCl moieties held together by hydrogen bonds, π⋯π, and C–H⋯π interactions. The chloride ions form layers parallel to the ab plane and are connected by dapoxetinium moieties through N–H⋯Cl and C–H⋯Cl hydrogen bonds. These layers stack along the c-axis, which are connected by C–H⋯π interactions. Hirshfeld surface analysis and fingerprint plot calculations have been performed.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"216 - 224"},"PeriodicalIF":0.5,"publicationDate":"2022-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41756134","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
Powder X-ray diffraction of altrenogest, C21H26O2 altrenogest, C21H26O2的粉末x射线衍射
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-09-09 DOI: 10.1017/S0885715622000331
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
{"title":"Powder X-ray diffraction of altrenogest, C21H26O2","authors":"J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000331","DOIUrl":"https://doi.org/10.1017/S0885715622000331","url":null,"abstract":"The crystal structure of altrenogest has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Altrenogest crystallizes in space group P212121 (#19) with a = 7.286 916(16), b = 10.580 333(19), c = 22.266 08(7) Å, V = 1716.671(6) Å3, and Z = 4 at 295 K. Thermal expansion between 113 and 295 K is anisotropic. An O–H⋯O hydrogen bond links the molecules into chains along the c-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"240 - 241"},"PeriodicalIF":0.5,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45045706","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 aminopentamide hydrogen sulfate, (C19H25N2O)(HSO4) 氨基戊酰胺硫酸氢盐（C19H25N2O）（HSO4）的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-09-09 DOI: 10.1017/S0885715622000343
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of aminopentamide hydrogen sulfate, (C19H25N2O)(HSO4)","authors":"J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000343","DOIUrl":"https://doi.org/10.1017/S0885715622000343","url":null,"abstract":"The crystal structure of aminopentamide hydrogen sulfate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Aminopentamide hydrogen sulfate crystallizes in space group P21/c (#14) with a = 17.62255(14), b = 6.35534(4), c = 17.82499(10) Å, β = 96.4005(6)°, V = 1983.906(14) Å3, and Z = 4. The structure consists of layers parallel to the bc-plane with hydrogen sulfate anions at the core and aminopentamide cations on the outside. There is a strong charge-assisted O49–H53⋯O52 hydrogen bond between the hydrogen sulfate anions. This hydrogen bond links the anions in a chain parallel to the b-axis. The cation forms a discrete N–H⋯O hydrogen bond to the anion. The amide group also forms two weaker discrete hydrogen bonds to the anion. The three N–H⋯O hydrogen bonds link the cations and anions into columns parallel to the b-axis. This commercial material from USP contained an unidentified impurity, the powder pattern of which could be indexed on a monoclinic unit cell. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"200 - 205"},"PeriodicalIF":0.5,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42555122","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
PDJ volume 37 issue 3 Cover and Back matter PDJ第37卷第3期封面和封底
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-09-01 DOI: 10.1017/s0885715622000367
{"title":"PDJ volume 37 issue 3 Cover and Back matter","authors":"","doi":"10.1017/s0885715622000367","DOIUrl":"https://doi.org/10.1017/s0885715622000367","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"b1 - b4"},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42807910","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
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