Powder Diffraction最新文献

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Calendar of short courses and workshops 短期课程和工作坊的日程表

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-09-01 DOI: 10.1017/s088571562200032x

Gang Wang

引用次数: 0

PDJ volume 37 issue 3 Cover and Front matter PDJ第37卷第3期封面和封面问题

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-09-01 DOI: 10.1017/S0885715622000355

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.

引用次数: 0

ePCCr: an online conference organized jointly with the African Light Source and the African Physical Society ePCCr:与非洲光源和非洲物理学会联合组织的在线会议

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-09-01 DOI: 10.1017/S0885715622000276

S. Bourne

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.

第一届泛非晶体学会议PCCr1于2016年在喀麦隆Dschang举行。这次非常成功的会议吸引了来自32个国家的192名与会者，其中包括20个非洲国家。PCCr2在2019年紧随其后，有来自35个国家的200多名参与者。这是在加纳阿克拉举行的一次与AfLS的联席会议。PPCCr3计划于2021年在肯尼亚内罗毕举行。不幸的是，由于疫情，这次会议不得不推迟。非洲晶体学协会指导委员会和PCCr3当地组织委员会决定举行一次在线会议，以继续保持前两次PCCr会议期间产生的势头和社区感。因此，ePCCr是有组织的。

引用次数: 0

Recent readership and impact metrics for the Journal Powder Diffraction (PDJ) 粉末衍射杂志（PDJ）的最新读者群和影响指标

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-09-01 DOI: 10.1017/s0885715622000306

C. Hubbard

引用次数: 0

Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl 盐酸阿福唑嗪C19H28N5O4Cl的晶体结构

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-08-31 DOI: 10.1017/S0885715622000288

J. Kaduk

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®).

利用实验室X射线粉末衍射数据对无水盐酸阿福唑嗪的晶体结构进行了求解和细化，并利用密度泛函理论技术对其进行了优化。在环境条件下，无水盐酸阿福唑嗪在空间组P-1中结晶，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，Z=2。热膨胀是各向异性的，在c方向上比在其他两个方向上大8倍。晶体结构的特征是沿着b轴有一堆平面稠环，分子的波纹部分与ab平面平行。有两个强的N–H·Cl氢键，以及七个C-H·Cl双键。粉末图案已提交给ICDD，以纳入粉末衍射文件™ （PDF®）。

引用次数: 0

Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat 两种固体托吡酯的晶体结构和X射线粉末衍射数据

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-08-30 DOI: 10.1017/S088571562200029X

Dier Shi, Jiyong Liu, Xiurong Hu

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.

本文报道了topiroxostat form II, C13H8N6的x射线粉末衍射数据、单胞参数和空间群[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，空间群P21/c]。托吡司他一水合物C13H8N6·H2O在三斜体系中结晶，单位胞参数也被报道[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，空间群P-1]。在每种情况下，所有测量线都被索引，并且与相应的空间组一致。本文还报道了两种固态形态topiroxostat的单晶数据，分别为[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，空间群P21/c]和[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，空间群P-1]。实验所得的粉末衍射图与模拟所得的单晶衍射图吻合较好。

引用次数: 0

Crystal morphology prediction and experimental verification of venlafaxine hydrochloride 盐酸文拉法辛晶体形态预测及实验验证

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-08-30 DOI: 10.1017/S0885715622000264

Chenjing Liang, Jiang-neng Zhuang, Chenghan Zhuang, Zhaoxia Zhang, G. Lv, Guo‐Qing Zhang

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.

采用分子动力学（MD）模拟的修正附着能（MAE）模型，探讨溶剂效应对盐酸文拉法辛结晶习性的影响。以异丙醇、二甲基亚砜和乙腈为溶剂，通过模拟和实验技术获得了不同形貌的盐酸文拉法辛，考察了溶剂效应。首先，利用附着能（AE）模型对真空中的结晶习性进行预测，得到了在形态上占主导地位的晶面。随后，通过MD模拟计算了MAE，以在真实的溶剂环境中改变晶体形状，模拟结果与实验结果一致。同时，为了更好地理解溶剂效应，引入表面结构来分析溶剂的吸附行为。结果表明，盐酸文拉法辛的结晶习性受声发射和表面结构的影响。最后，通过对休止角和压缩性的测量和分析，研究了不同溶剂下所得晶体粉末的流动性。上述结果证实了晶体的物理性质与晶体的形貌密切相关。

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引用次数: 0

Komparasi Potensi Bahan Panel Surya Berdasarkan Iklim Kota Tasikmalaya 基于塔斯克马来亚市气候的太阳能电池板的潜在成分的比较

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-07-25 DOI: 10.37058/diffraction.v3i2.5379

Langgeng Kanugrahan, Eko Sujarwanto

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.

塔斯克马来亚市位于赤道地区，因此有机会获得太阳辐射作为能源。然而，由于效率、地理和天文学性质的问题，阳光作为能源的利用既有挑战也有潜力。这项研究的目的是将太阳能电池板与之前的研究进行比较，以便在塔斯克马来亚市地区发现适当的太阳能电池板材料。采用的方法是库。文献的研究是通过研究与太阳能电池板相关的科学资源和影响太阳能电池板效率的因素来实现的。更详细地说，研究人员关注太阳能电池板发电效率的问题。该研究的重点是单声道PV、多晶体性PV和Amorphous PV。这项研究的结论是，气候可能会影响最有潜力的太阳能电池板候选人的太阳能电池板，这些材料与塔斯克马来亚市的气候特征相匹配，以及它们的优点和损失，这些太阳能电池板是由PV多晶体碱制成的。

引用次数: 2

Evaluasi Penerapan Model Problem Based Learning (PBL) dalam Peningkatan Kemampuan Berpikir Kritis Peserta Didik Tingkat SMP terhadap Pembelajaran 基于学习的问题模型的应用评估，提高初中生对学习的批判性思维能力

IF 0.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-07-24 DOI: 10.37058/diffraction.v2i2.2535

Wahyuni Intan Lestari, Elya Nurhaliza, Deka Apriani, Ahmad Walid

引用次数: 0

Review of methods for assessing deposition of reactive nitrogen pollutants across complex terrain with focus on the UK. 以英国为重点，回顾评估复杂地形上活性氮污染物沉积的方法。

IF 2.8 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction

Pub Date : 2022-07-06 DOI: 10.1039/d2ea00012a

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

This review is a summary of the most up-to-date knowledge regarding assessment of atmospheric deposition of reactive nitrogen (N _r) pollutants across complex terrain in the UK. Progress in the understanding of the mechanisms and quantification of N _r deposition in areas of complex topography is slow, as no concerted attempts to measure the components of N _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 N _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 N _r deposition over complex terrain, despite the clearly identified risk of N deposition to ecosystems and water quality. All evidence identified that enhanced N _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 N _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.e. 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.

本综述总结了有关英国复杂地形中活性氮（N r）污染物大气沉积评估的最新知识。由于在过去十年中没有对复杂地形中的 N r 成分进行过协调一致的测量，因此在了解复杂地形区域的 N r 沉积机理和量化方面进展缓慢。这可能是由于造成这些地区沉积的大气过程和化学相互作用本身的复杂性造成的。我们对 300 多项研究进行了审查，并为此咨询了我们组建的国际专家小组。根据不同的定义，英国复杂地形的氮沉积可能占整个大不列颠陆地覆盖面积的 60%，我们在此报告用于量化英国复杂地形氮沉积的测量和建模技术的主要发现和知识差距。本研究中审查的大量同行评审论文、报告和其他项目都强调了科学家、监管者和政策制定者可用工具的优点和缺点。本综述强调，尽管已明确氮沉积对生态系统和水质造成风险，但目前还没有协调一致的全球研究工作来限制复杂地形上氮沉积的不确定性。所有证据都表明，复杂地形上的 N r 沉积会增加，但增加的幅度尚不清楚；然而，存在着重大的不确定性，尤其是在复杂地形上模拟和测量的湿沉积之间的差异，以及在模型中准确反映地表相互作用方面。根据目前对当前测量和模型方法的理解，使用简化的 N r 沉积估算值，英国复杂地形上复杂高地的 N r 沉积可能会增加 1.4-2.5 倍（即比当前估算值多 40-150%）。如果达到该系数的上限，那么英国将有更多的生态系统面临退化的直接风险，长期不可修复的水质问题的可能性也将增加。

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引用次数: 0

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