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Teaching FAIR in computational chemistry: managing and publishing data using the twin tools of compute portals and repositories 计算化学教学公平:使用计算门户和存储库的双重工具管理和发布数据
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-06-14 DOI: 10.1139/cjc-2022-0255
H. Rzepa
The history of the emerging area of tools for managing research resources and the data produced from them is summarised from the perspective of two decades of use in teaching and research at one institution. These tools are a portal or electronic laboratory notebook for computational chemistry interfaced in one direction to a high-performance computing resource and in the other direction to a modern research data repository. The essential features of both these tools are described over two generations of each, with examples of student work cited as examples using persistent identifiers or PIDs, better known as DOIs. Underpinning this is the metadata describing the data being processed. The article outlines the evolution of managing such metadata-rich data and its progress towards what can now be summarised by the acronym FAIR data, itself enabling future emerging areas such as knowledge graphs.
管理研究资源的工具这一新兴领域的历史,以及从中产生的数据,将从一个机构20年来在教学和研究中使用的角度进行总结。这些工具是计算化学的门户或电子实验室笔记本,一个方向是高性能计算资源,另一个方向是现代研究数据存储库。这两种工具的基本特性分别在两代工具中进行了描述,并引用了学生作业的示例,作为使用持久标识符或pid(通常称为doi)的示例。其基础是描述正在处理的数据的元数据。这篇文章概述了管理这些元数据丰富的数据的演变,以及它朝着现在可以用首字母缩略词“公平数据”(FAIR data)来概括的方向发展的过程,它本身使知识图谱等未来新兴领域成为可能。
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引用次数: 0
Development of carbon materials for sulfur cathodes in inorganic-based solid-state lithium sulfur batteries 无机基固态锂硫电池硫阴极碳材料的研究
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-06-12 DOI: 10.1139/cjc-2023-0012
Zhaoqing Yang, Qihang Yu, Anna Thinphang-nga, Xia Li
Inorganic-based solid-state lithium-sulfur batteries (SSLSBs) with high energy density and high safety have attracted wide attention as they are one of the most promising energy storage devices to meet future market requirements. However, the development of SSLSBs faces various challenges due to the unreasonable structural design in sulfur cathodes. Carbon is one of the indispensable components in sulfur cathodes. The rational design of carbon materials becomes an important strategy to address the challenges in sulfur cathodes. This review summarizes recent literature about the design and application of carbon materials for sulfur cathodes in inorganic-based SSLSBs. It starts with the introduction of different carbon materials from zero-dimensional (0D) to three-dimensional (3D) carbon materials. Particularly, this review paper highlights the structural design of carbon materials and the cathode fabrication methods, toward improving the conductivity of cathodes, buffering volume changes in cathodes, reducing interfacial resistance among cathode components, and increasing the mass loading of active materials. Finally, the existing challenges and promising solutions for carbon materials in the cathodes are discussed and proposed.
无机基固态锂硫电池(SSLSBs)具有高能量密度和高安全性,是满足未来市场需求的最有前途的储能设备之一,受到了广泛的关注。然而,由于硫阴极结构设计不合理,SSLSBs的发展面临着各种挑战。碳是硫阴极中不可缺少的成分之一。合理设计碳材料成为解决硫阴极挑战的重要策略。本文综述了近年来无机基SSLSBs中硫阴极碳材料的设计与应用。首先介绍不同的碳材料,从零维(0D)到三维(3D)碳材料。本文重点介绍了碳材料的结构设计和阴极制造方法,以提高阴极的导电性,缓冲阴极的体积变化,降低阴极组分之间的界面电阻,增加活性材料的质量负载。最后,讨论并提出了阴极碳材料存在的挑战和有希望的解决方案。
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引用次数: 1
Preparation of HMX@NPBAs microparticles by coating process with improved mechanical properties, thermal stability and safety performance 采用包覆法制备的HMX@NPBAs微颗粒具有较好的力学性能、热稳定性和安全性能
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-06-12 DOI: 10.1139/cjc-2022-0279
Kanghui Jia, Peng Wu, Wu-li Qin, Yan-wu Yu, Suming Jing, Gui-min Cheng, Yu-cun Liu
Polymer-bonded explosives (PBXs) played a critical role in lethality and destruction as a vital military explosive in the world. Unfortunately, the current PBXs exhibit poor properties in safety performance and reliability for the weak interfacial surface, which cannot meet requirements of the high security and high reliability of weapons and ammunition in the harsh environment of modern battlefields. Herein, the neutral polymeric bonding agents (NPBAs) were successfully coated in the surface of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and proved to enhance the mechanical performance and reliability of PBXs. The SEM images indicated a slight aggregation of NPBAs coated in the HMX surface, the XRD spectra of HMX@NPBAs had an analogous spectrum of HMX, and the XPS spectrum confirmed that the NPBAs played a role on the surface of HMX by coating. Furthermore, the HMX coated with NPBAs had more excellent safety performance, thermal stability and mechanical properties. The strategy is helpful to strengthen the interaction between HMX and binder matrix, which provides a brilliant idea in modifying for the weak interfacial surface of energetic crystals.
聚合物粘结炸药作为一种重要的军用炸药,在世界范围内发挥着重要的杀伤力和破坏力作用。遗憾的是,目前的pbx在弱界面面上的安全性能和可靠性较差,无法满足现代战场恶劣环境下武器弹药的高安全性和高可靠性要求。本文成功地在1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷(HMX)表面涂覆了中性聚合物键合剂(NPBAs),并证明了NPBAs可以提高pbx的力学性能和可靠性。SEM图像显示NPBAs在HMX表面有轻微的聚集,HMX@NPBAs的XRD谱图与HMX的谱图相似,XPS谱图证实了NPBAs通过涂层在HMX表面起作用。此外,NPBAs涂层的HMX具有更优异的安全性能、热稳定性和力学性能。该策略有助于增强HMX与粘结剂基体之间的相互作用,为改性含能晶体的弱界面表面提供了一个很好的思路。
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引用次数: 0
Development of a cobalt (II) and 1,10-phenanthroline carboxaldehyde-based fluorescent probe for the detection of cysteine 基于钴(II)和1,10-菲罗啉羧醛的半胱氨酸荧光探针的研制
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-06-08 DOI: 10.1139/cjc-2023-0009
Haoshun Zhang, Peiyu Lan, Qinnan Yang, Ciling Li, Liting Zhao, Xinhuang Kang, Yubin Li
Effective cysteine (Cys) detection is extremely important for early disease monitoring and diagnosis. In this study, a fluorescent probe (PHO) comprising 1,10-phenanthroline carboxaldehyde as the ligand and cobalt as the central ion was synthesized to detect Cys. The synthesized PHO exhibited enhanced fluorescence at 603 nm in the presence of Cys in HEPES buffer. Furthermore, the probe detected Cys concentrations as low as 0.6 μmol/L, demonstrating high sensitivity. Additionally, a strong linear relationship was established between the Cys concentration and normalized intensity of fluorescence. Importantly, the high selectivity was retained even in the presence of other interfering compounds. Consequently, this method can serve as a novel approach for detecting Cys in physiological systems.
有效的半胱氨酸(Cys)检测对于疾病的早期监测和诊断非常重要。本研究合成了以1,10-菲罗啉甲醛为配体,钴为中心离子的荧光探针(PHO)来检测Cys。HEPES缓冲液中Cys存在时,合成的PHO在603 nm处荧光增强。此外,该探针检测到的Cys浓度低至0.6 μmol/L,具有很高的灵敏度。此外,在Cys浓度和归一化荧光强度之间建立了很强的线性关系。重要的是,即使在其他干扰化合物存在的情况下,也保持了高选择性。因此,该方法可以作为一种检测生理系统中Cys的新方法。
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引用次数: 0
A note on the use of rhombus silicate networks and rhombus oxide networks 关于菱形硅酸盐网和菱形氧化物网的使用说明
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-06-05 DOI: 10.1139/cjc-2022-0300
W. Quapp
We question the use of rhombus silicate networks and rhombus oxide networks in some papers by the count of the included oxygen atoms and oxygen ions.
我们通过对含氧原子和氧离子的计数,对某些论文中使用的菱形硅酸盐网络和氧化菱形网络提出了质疑。
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引用次数: 0
Activation of an alkyne: the preparation, structure, and reactivity of an acetylenic amidinium ion derived from an N-heterocyclic carbene 炔的活化:由n -杂环碳烯衍生的乙炔酰胺离子的制备、结构和反应性
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-05-25 DOI: 10.1139/cjc-2023-0032
Matthew J. J. Laprade, K. Robertson, J. Clyburne
(Bromoethynyl)benzene dissolved in hexane reacts with 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene (IMes) to produce the acetylenic amidinium salt [Ph-C≡C-IMes][Br]. Treatment of the bromide saltwithKPF6 results in the isolation of solid [Ph-C≡C-IMes][PF6].Both salts have been characterized spectroscopically and their structures determined using X-ray crystallography. Crystals of a hydrolysis product were also isolated from this reaction on one occasion and its structure is reported. This led us to explore the reactivity of the bromide salt further. It was found to react rapidly with sodium azide (NaN3), azidotrimethylsilane ((CH3)3Si-N3), cyanotrimethylsilane ((CH3)3Si-CN), and also, surprisingly, with IMes. All of the addition products have been characterized using X-ray crystallography. The results provide insight into the reactivity of acetylenic amidinium cations.
溶解在己烷中的(溴乙基)苯与1,3-二(2,4,6-三甲基苯基)咪唑-2-基二烯(IMes)反应生成乙酰氨基盐[Ph-C≡C-IMes][Br]。用kpf6处理溴化物盐可以分离出固体[Ph-C≡C-IMes][PF6]。这两种盐都用光谱进行了表征,并用x射线晶体学确定了它们的结构。从该反应中分离出水解产物晶体,并报道了其结构。这促使我们进一步探索溴化物盐的反应性。发现它与叠氮化钠(NaN3)、叠氮三甲基硅烷((CH3)3Si-N3)、氰三甲基硅烷((CH3)3Si-CN)反应迅速,而且令人惊讶的是,与IMes反应迅速。所有的加成产物都用x射线晶体学进行了表征。结果提供了深入了解乙基酰胺阳离子的反应性。
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引用次数: 0
Crudden culture Crudden文化
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-05-24 DOI: 10.1139/cjc-2023-0023
S. MacQuarrie, C. Smith, M. Bruce
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引用次数: 0
Dodecyltrimethylammonium bromide-styrene microemulsion dielectric investigation in aqueous media 水介质中十二烷基三甲基溴化铵-苯乙烯微乳液介电特性的研究
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-05-23 DOI: 10.1139/cjc-2022-0262
N. Rohman, T. Mohiuddin, Imran Khan
In this paper, we report the complex permittivity of aqueous microemulsions of N-dodecyltrimethylammonium bromide and styrene. The studies were carried out at 298.15 K while varying the styrene to surfactant concentration ratio, S0 (0.16 ≤ So ≤ 0.71) and the surfactant concentration, c (0.1032 ≤c (mol•dm-3 ) ≤ 0.7806). The frequencies ranged from 100 MHz to 89 GHz. An analysis of a particular solution is conducted over the temperature range of 278.15 to 328.15K in order to calculate the energy of the activation parameters. At 298.15 K, the spectra are fitted to a total of five Debye processes for concentration dependency series and three Debye processes for temperature dependence series. Br- surface and bulk diffusion surrounding the micelles best describes the two low frequency dispersions, at 100 MHz and 0.8 GHz, respectively. These mechanisms were examined using Grosse theory. The Maxwell-Wagner relaxation process is equivalent to high frequency micelle dispersion at 0.8 GHz. The thickness of the conducting shell of the micelle is determined by using the electrical conductivity of the particles and parameters taken from the Grosse theory, and the results are comparable to those from an examination of the Pauly and Schwan model. The Grosse model and solvent dispersion analysis were used to calculate the volume fractions of micelles. Both approaches were in agreement. The surfactant head group non-rotationally hydrates almost ~7±1 water molecules. Styrene addition allows for the non-rotationally bound accommodation of an additional ~7±1 water molecules.
本文报道了n -十二烷基三甲基溴化铵与苯乙烯水溶液微乳的复介电常数。在298.15 K温度下,改变苯乙烯与表面活性剂的浓度比S0(0.16≤So≤0.71)和表面活性剂浓度c(0.1032≤c (mol•dm-3)≤0.7806)。频率范围为100mhz ~ 89ghz。在278.15 ~ 328.15K的温度范围内对特定溶液进行了分析,以计算活化参数的能量。在298.15 K时,光谱可拟合到5个浓度相关德拜过程和3个温度相关德拜过程。胶束周围的Br-表面扩散和体扩散最好地描述了两种低频色散,分别在100 MHz和0.8 GHz。这些机制是用格罗斯理论来检验的。麦克斯韦-瓦格纳弛豫过程相当于0.8 GHz的高频胶束色散。胶束导电壳的厚度是用粒子的电导率和格罗斯理论的参数来确定的,结果与保利和施万模型的检验结果相当。采用Grosse模型和溶剂分散分析计算了胶束的体积分数。两种方法都是一致的。表面活性剂头基非旋转水合作用约为~7±1个水分子。苯乙烯的加入允许非旋转束缚容纳额外的~7±1个水分子。
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引用次数: 0
Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software 大分子系统的大规模并行片段量子化学:灵敏度软件
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-05-18 DOI: 10.1139/cjc-2022-0243
P. Eschenbach, Niklas Niemeyer, J. Neugebauer
We present the Serestipy software as an add-on to the quantum-chemistry program Serenity. Serestipy is a representational-state transfer-oriented application programming interface written in the Python programming language enabling parallel subsystem density-functional theory calculations. We introduce approximate strategies in the context of frozen-density embedding time-dependent density-functional theory to make parallel large-scale excited-state calculations feasible. Their accuracy is carefully benchmarked with calculations for a model system consisting of porphine rings. We apply this framework to a nanotube made up of those porphine rings consisting of 12 160 atoms (or 264 960 basis functions) and obtain its electronic structure and absorption spectrum in less than a day of computational time.
我们将Serestipy软件作为量子化学程序Serenity的附加组件。Serestipy是用Python编程语言编写的面向表示状态传输的应用程序编程接口,支持并行子系统密度泛函理论计算。我们在冻结密度嵌入时变密度泛函理论的背景下引入近似策略,使并行大规模激发态计算成为可能。它们的准确性被仔细地与一个由卟啉环组成的模型系统的计算作为基准。我们将该框架应用于由12 160个原子(或264 960个基函数)组成的卟啉环组成的纳米管,并在不到一天的计算时间内获得了其电子结构和吸收光谱。
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引用次数: 0
Dopamine delivery systems based on C60 and C24 with B and N as substituents 以B和N为取代基的C60和C24为基础的多巴胺传递系统
IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-05-17 DOI: 10.1139/cjc-2022-0234
Ana Martínez
Two different options as potential dopamine delivery systems were investigated in this study: fullerene C60- and C24-like structures. The systems being investigated include C60, C59X, C58X2, C24, C23X, and C22X2 (X represents B or N). Electron donor acceptor capacity and interaction energies were reported. Systems with one B are better electron acceptors than those with one N. The interaction of compounds containing B with dopamine is more favorable than the interaction of systems containing N. For a dopamine delivery system, at least two conditions are necessary. The first is the stability of the carrier-dopamine compound. This condition is fulfilled because C60-based heterofullerenes with B and dopamine form stable structures. Also, dopamine with C24-based structures containing B or N form stable structures. The second is that the interaction energy should be lower than the energy that binds dopamine to the receptor. Systems that fulfill the second condition include C60 and C58B2. The other systems present interaction energies that exceed 40 kcal/mol. Dopamine will bond to these systems and will most probably not be delivered at the receptor site, but these systems that interact strongly with dopamine may serve as agonists because they are good electron donors like dopamine. Systems with B could be antagonists of dopamine since they are good electron acceptors. This idea might be interesting to explore through experiments because heterofullerenes with B and dopamine might serve as antipsychotics rather than dopamine delivery systems.
本研究研究了两种不同的潜在多巴胺递送系统:富勒烯C60-和c24样结构。所研究的体系包括C60、C59X、C58X2、C24、C23X和C22X2 (X代表B或N)。报告了电子给受体容量和相互作用能。含有一个B的系统比含有一个n的系统是更好的电子受体。含有B的化合物与多巴胺的相互作用比含有n的系统的相互作用更有利。对于多巴胺传递系统,至少需要两个条件。首先是载体-多巴胺化合物的稳定性。这是因为c60基杂富勒烯与B和多巴胺形成稳定的结构。此外,多巴胺与c24基结构含有B或N形成稳定的结构。第二,相互作用的能量应该低于将多巴胺与受体结合的能量。满足第二个条件的系统包括C60和C58B2。其他体系的相互作用能超过40千卡/摩尔。多巴胺将与这些系统结合,很可能不会在受体位点被传递,但这些与多巴胺强烈相互作用的系统可能作为激动剂,因为它们是像多巴胺一样好的电子供体。含有B的系统可能是多巴胺的拮抗剂,因为它们是良好的电子受体。通过实验来探索这个想法可能会很有趣,因为含有B和多巴胺的杂富勒烯可能作为抗精神病药而不是多巴胺递送系统。
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引用次数: 0
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Canadian Journal of Chemistry
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