Powder Diffraction最新文献

{"title":"Calendar of short courses and workshops","authors":"Gang Wang","doi":"10.1017/s088571562200032x","DOIUrl":"https://doi.org/10.1017/s088571562200032x","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"188 - 188"},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"57032417","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}

{"title":"PDJ volume 37 issue 3 Cover and Front matter","authors":"","doi":"10.1017/S0885715622000355","DOIUrl":"https://doi.org/10.1017/S0885715622000355","url":null,"abstract":"On the Cover: In the manuscript ” Crystal Morphology Prediction and Experimental Veri fi cation of Venlafaxine Hydrochloride ” by C. Liang, et al , it was shown that modeling can be successfully used to predict the in fl uence of solvent effects on crystal habit of venlafaxine hydrochloride. Modeling of habit of the precipitates was based on the modi fi ed attachment energy model using molecular dynamics simulation and was supported by showing the differences in the X-ray powder diffraction patterns of the three precipitates compared with the calculated pattern. Further, physical properties of the precipitates from the three solvents were shown to be related with the morphologies of the crystals.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":"f1 - f6"},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43667756","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}

{"title":"ePCCr: an online conference organized jointly with the African Light Source and the African Physical Society","authors":"S. Bourne","doi":"10.1017/S0885715622000276","DOIUrl":"https://doi.org/10.1017/S0885715622000276","url":null,"abstract":"The first Pan-African Conference on Crystallography, PCCr1, was held in Dschang, Cameroon in 2016. This highly successful meeting attracted 192 participants from 32 countries, including 20 African countries. PCCr2 followed in 2019, with over 200 participants from 35 countries. This was a joint meeting with AfLS and was hosted in Accra, Ghana. PPCCr3 was scheduled to take place in Nairobi, Kenya in 2021. Unfortunately, due to the pandemic, this meeting had to be postponed. The Steering Committee of the African Crystallographic Association, along with the Local Organizing Committee of PCCr3, decided to hold an online meeting in order to continue the momentum and sense of community generated during the first two PCCr meetings. ePCCr was, therefore, organized.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"183 - 186"},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41879536","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}

{"title":"Recent readership and impact metrics for the Journal Powder Diffraction (PDJ)","authors":"C. Hubbard","doi":"10.1017/s0885715622000306","DOIUrl":"https://doi.org/10.1017/s0885715622000306","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"121 - 121"},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49483744","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}

{"title":"Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl","authors":"J. Kaduk","doi":"10.1017/S0885715622000288","DOIUrl":"https://doi.org/10.1017/S0885715622000288","url":null,"abstract":"The crystal structure of anhydrous alfuzosin hydrochloride has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory techniques. Anhydrous alfuzosin hydrochloride crystallizes in space group P-1 with a = 9.3214(16), b = 9.3997(29), c = 12.6172(64) Å, α = 107.993(11), β = 100.386(9), γ = 90.229(6)°, V = 1032.1(10) Å3, and Z = 2 at ambient conditions. Thermal expansion is anisotropic, being 8× larger in the c-direction than in the other two. The crystal structure is characterized by a stack of planar fused rings along the b-axis, and layers of the more-corrugated portion of the molecule parallel to the ab-plane. There are two strong N–H⋯Cl hydrogen bonds, as well as seven C-H⋯Cl hydrogen bonds. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"171 - 182"},"PeriodicalIF":0.5,"publicationDate":"2022-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49635517","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}

{"title":"Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat","authors":"Dier Shi, Jiyong Liu, Xiurong Hu","doi":"10.1017/S088571562200029X","DOIUrl":"https://doi.org/10.1017/S088571562200029X","url":null,"abstract":"X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C13H8N6, are reported [a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å3, Z = 4, and space group P21/c]. The topiroxostat monohydrate, C13H8N6·H2O, crystallized in a triclinic system and unit-cell parameters are also reported [a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5) Å, α = 74.85(1)°, β = 81.17(1)°, γ = 66.29(1)°, V = 627.0(6) Å3, Z = 2, and space group P-1]. In each case, all measured lines were indexed and are consistent with the corresponding space group. The single-crystal data of two solid-state forms of topiroxostat are also reported, respectively [a = 7.346(2) Å, b = 12.955(2) Å, c = 12.130(7) Å, β = 96.91(6)°, V = 1146.1(3) Å3, Z = 4, and space group P21/c] and [a = 7.418(6) Å, b = 8.532(8) Å, c = 11.183(9) Å, α = 74.807(1) °, β = 81.13(1)°, γ = 66.32(1) °, V = 624.7(6) Å3, Z = 2, and space group P-1]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"166 - 170"},"PeriodicalIF":0.5,"publicationDate":"2022-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46811920","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}

{"title":"Crystal morphology prediction and experimental verification of venlafaxine hydrochloride","authors":"Chenjing Liang, Jiang-neng Zhuang, Chenghan Zhuang, Zhaoxia Zhang, G. Lv, Guo‐Qing Zhang","doi":"10.1017/S0885715622000264","DOIUrl":"https://doi.org/10.1017/S0885715622000264","url":null,"abstract":"This paper aims to explore the influence of solvent effects on the crystal habit of venlafaxine hydrochloride using the modified attachment energy (MAE) model by molecular dynamics (MD) simulation. Solvent effects were investigated based on the different morphologies of venlafaxine hydrochloride acquired by simulation and experimental technology from the solvents of isopropanol, dimethyl sulfoxide, and acetonitrile. Firstly, morphologically dominant crystal faces were obtained through the prediction of crystal habit in vacuum by the attachment energy (AE) model. Subsequently, the MAEs were calculated by the MD simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, in order to have a better understanding of the solvent effects, the surface structure was introduced to analyze the solvent adsorption behaviors. The results show that the crystal habits of venlafaxine hydrochloride are affected by the combination of the AE and surface structures. Finally, the flowability of the obtained crystal powders from different solvents was investigated by measurement and analysis of the angle of repose and compressibility. The above results verify that the physical properties are closely related to the morphologies of the crystals.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"133 - 142"},"PeriodicalIF":0.5,"publicationDate":"2022-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42832761","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}

{"title":"Komparasi Potensi Bahan Panel Surya Berdasarkan Iklim Kota Tasikmalaya","authors":"Langgeng Kanugrahan, Eko Sujarwanto","doi":"10.37058/diffraction.v3i2.5379","DOIUrl":"https://doi.org/10.37058/diffraction.v3i2.5379","url":null,"abstract":"Kota Tasikmalaya berada di daerah ekuator sehingga memiliki peluang memperoleh radiasi matahari sebagai sumber energi listrik. Namun, karena masalah efisiensi, karakter geografis, dan karakter astronomis, pemanfaatan sinar matahari sebagai sumber energi memiliki tantangan sekaligus potensi. Penelitian ini bertujuan membandingkan panel surya dengan cara mengkaji penelitian sebelumnya supaya diketahui bahan panel surya yang cocok digunakan di wilayah Kota Tasikmalaya. Metode yang digunakan adalah kajian pustaka. Kajian pustaka dilakukan dengan mengkaji sumber-sumber ilmiah terkait dengan bahan panel surya dan faktor yang berpengaruh pada efisiensi panel surya. Secara lebih terperinci, peneliti fokus pada efisiensi berbagai bahan panel surya dalam menghasilkan daya. Bahan yang menjadi fokus kajian adalah Monocrystalline PV, Polycrystalline PV, dan Amorphous PV. Penelitian ini menyimpulkan iklim dapat mempengaruhi panel surya Kandidat bahan panel surya paling potensial yang sesuai dengan karakter iklim Kota Tasikmalaya serta berdasarkan kelebihan dan kerugiannya adalah panel surya yang terbuat dari bahan Polycrystalline PV.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"25 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84074686","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}

{"title":"Evaluasi Penerapan Model Problem Based Learning (PBL) dalam Peningkatan Kemampuan Berpikir Kritis Peserta Didik Tingkat SMP terhadap Pembelajaran","authors":"Wahyuni Intan Lestari, Elya Nurhaliza, Deka Apriani, Ahmad Walid","doi":"10.37058/diffraction.v2i2.2535","DOIUrl":"https://doi.org/10.37058/diffraction.v2i2.2535","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"1 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78949838","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}

{"title":"Review of methods for assessing deposition of reactive nitrogen pollutants across complex terrain with focus on the UK.","authors":"Nicholas Cowan, Eiko Nemitz, John T Walker, David Fowler, John J Finnigan, Helen N Webster, Peter Levy, Marsailidh Twigg, Sim Y Tang, Nuria Bachiller-Jareno, Philip Trembath, Robert P Kinnersley, Christine F Braban","doi":"10.1039/d2ea00012a","DOIUrl":"10.1039/d2ea00012a","url":null,"abstract":"<p><p>This review is a summary of the most up-to-date knowledge regarding assessment of atmospheric deposition of reactive nitrogen (<i>N</i> _r) pollutants across complex terrain in the UK. Progress in the understanding of the mechanisms and quantification of <i>N</i> _r deposition in areas of complex topography is slow, as no concerted attempts to measure the components of <i>N</i> _r in complex terrain have been made in the last decade. This is likely due to the inherent complexity of the atmospheric processes and chemical interactions which contribute to deposition in these areas. More than 300 studies have been reviewed, and we have consulted with a panel of international experts which we assembled for that purpose. We report here on key findings and knowledge gaps identified regarding measurement and modelling techniques used to quantify deposition of <i>N</i> _r across complex terrain in the UK, which depending on definition, may represent up to 60% of land coverage across Great Britain. The large body of peer reviewed papers, reports and other items reviewed in this study has highlighted both the strengths and weaknesses in the tools available to scientists, regulators and policy makers. This review highlights that there is no coherent global research effort to constrain the uncertainties in <i>N</i> _r deposition over complex terrain, despite the clearly identified risk of <i>N</i> deposition to ecosystems and water quality. All evidence identified that enhanced <i>N</i> _r deposition across complex terrain occurs, and magnitude of the enhancement is not known; however, there are major uncertainties particularly in the differences between modelled and measured wet deposition in complex terrain and representing accurate surface interactions in models. Using simplified estimates for <i>N</i> _r deposition, based on current understanding of current measurement and model approaches, an enhancement across UK complex terrain in the range of a factor of 1.4-2.5 (<i>i.e</i>. 40-150% larger than current estimates) is likely over complex upland terrain. If at the upper limits of this, then significantly more ecosystems in the UK would be at a direct risk of degradation, and the potential for long-term non-remediable water quality issues increased.</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"20 1","pages":"829-851"},"PeriodicalIF":2.8,"publicationDate":"2022-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11492904/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86607162","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}