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Lessons Learned: Spontaneous Detonation of 6-Azidotetrazolo[1,5-b]pyridazine 经验教训:6-叠氮四唑[1,5-b]吡啶的自爆
Pub Date : 2023-10-30 DOI: 10.1021/acs.chas.3c00087
Spencer J. Petras,  and , James L. Gleason*, 

We report a case study on the spontaneous detonation of 6-azidotetrazolo[1,5-b]pyridazine, a compound that has been described as being stable despite having an N/C ratio of 2. We share the details of the incident and the lessons learned so that the potential hazards are reported for those who consider its use in the future. The compound was synthesized and handled five times without incident but then detonated upon standing. A one-pot technique to directly convert this hazardous material to the nonenergetic intermediate compound 6-hydroxytetrazolo[1,5-b]pyridazine is also provided.

我们报告了一个关于6-叠氮四唑[1,5-b]吡嗪的自发爆轰的案例研究,该化合物被描述为稳定的,尽管其N/C比为2。我们分享事件的细节和吸取的教训,以便为将来考虑使用它的人报告潜在的危险。该化合物被合成并处理了五次,没有发生任何事故,但随后在站立时引爆。还提供了一种将这种有害物质直接转化为无能中间化合物6-羟基四唑[1,5-b]吡嗪的一锅技术。
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引用次数: 0
Pesticide Indirect Photodegradation Database: A Data-Sharing Platform for Screening Existing and Discovering New Agrochemicals 农药间接光降解数据库:筛选现有农药和发现新农药的数据共享平台
Pub Date : 2023-10-23 DOI: 10.1021/acs.chas.3c00076
Zachary Stickelman, Natalie Clay and Jakub Kostal*, 

The ability to control and tune physicochemical properties that underscore chemical behavior in living systems and the environment is at the “heart” of green chemistry. This is especially true for chemical classes designed a priori to be biologically active, such as pesticides, where the chance of unintended adverse outcomes is high. We recently proposed a design-vectoring framework, leveraging validated computational models of ecotoxicity and indirect photodegradation as a useful, quasisystems-based tool for screening existing and designing new agrochemicals. Here, we describe the development of a database that integrates our models, which link structural and substructural features to process metrics, and corresponding predicated data for all agrochemicals with photodegradable cores on the U.S. Environmental Protection Agency’s registry (785 compounds and over 18,000 pairwise interactions with chromophoric dissolved organic matter, CDOM). The database is searchable by structural and nonstructural identifiers (e.g., chemical class, oxidizable core, physicochemical and electronic properties, etc.) to aid in chemical selection, hazard, and alternative assessment. Crucially, it can be easily updated and augmented to aid in interactive data-sharing across industry, government, and academia. The overarching goal of this project is to spur grander efforts in systems-based design of pesticides that would see this platform paired with target-based computational methods and incorporated into the discovery phase of new product development across industry sectors.

控制和调整物理化学特性的能力强调了生命系统和环境中的化学行为,是绿色化学的“核心”。这对于那些被预先设计为具有生物活性的化学类来说尤其如此,比如杀虫剂,在这些化学类中,意外不良后果的可能性很高。我们最近提出了一个设计矢量框架,利用经过验证的生态毒性和间接光降解计算模型作为筛选现有和设计新的农用化学品的有用的准系统为基础的工具。在这里,我们描述了一个数据库的开发,该数据库集成了我们的模型,将结构和亚结构特征与过程指标联系起来,以及相应的美国环境保护署登记处所有具有光降解核心的农用化学品的预测数据(785种化合物和超过18,000种与显色性溶解有机物(CDOM)的成对相互作用)。该数据库可通过结构和非结构标识符(例如,化学类别,可氧化核心,物理化学和电子性质等)进行搜索,以帮助化学选择,危害和替代评估。至关重要的是,它可以很容易地更新和增强,以帮助跨行业、政府和学术界的交互式数据共享。该项目的总体目标是促进基于系统的农药设计的更大努力,这将使该平台与基于目标的计算方法相结合,并将其纳入跨行业新产品开发的发现阶段。
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引用次数: 0
Reasons to Follow Safety Rules: Lab Jurisprudence in Disposing of a Piece of Alkali Metal 遵守安全规则的理由:一块碱金属处理的实验室法理
Pub Date : 2023-10-17 DOI: 10.1021/acs.chas.2c00073
Youmin Tan,  and , Hanyang Zhang*, 

The belief that a good law demands preemptive obedience to maintain its stability and reliability seems to run counter to scientific critical thinking, which is to think independently and question assumptions. This study discusses possible decisions by different laboratories with different research purposes in disposing of an alkali metal. Through the analysis, we consider why scientists follow or violate relevant safety rules. Using Joseph Raz’s service conception of authority and legal philosophers’ observations, we have found that to reduce the risk of accidents caused by professional autonomy and rational noncompliance, the academic community should focus on improving and deferring to the preemptive qualified legislative authority, which should exercise its power cautiously to avoid marginalizing public interests.

认为一部好的法律需要先发制人的服从以保持其稳定性和可靠性的信念似乎与科学的批判性思维背道而驰,批判性思维是独立思考和质疑假设的。本研究讨论了具有不同研究目的的不同实验室在处理碱金属时可能做出的决定。通过分析,我们考虑为什么科学家遵守或违反相关的安全规则。利用约瑟夫·拉兹的权威服务观和法哲学家的观察,我们发现,为了降低专业自主和理性不服从所导致的事故风险,学术界应注重完善和尊重具有优先权的合格立法权威,立法权威应谨慎行使权力,避免公共利益边缘化。
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引用次数: 0
Study on the Thermal Runaway of a Sport Camera Lithium-Ion Battery Associated with Instrumental Analysis of Its Components 运动照相机锂离子电池热失控的研究及元件分析
Pub Date : 2023-10-01 DOI: 10.1021/acs.chas.3c00046
Rui Li, Wengang Lei, Yuchong Gao, Hanzhao Zhuang, Lei Wang, Zhikun Huang, Jiale Huang* and Yih-Shing Duh*, 

Action cameras are widely popular in daily life to record images of a panoramic view, fast random shooting, and extreme sports. It is regrettable that there is no academic study on the abusive risk associated with the lithium-ion batteries equipped in sports cameras. In this work, the thermal runaway (TR) phenomena of GoPro Li-ion batteries (LIB) with a stage of charge (SOC) of 0, 25, and 50% were investigated. The battery samples were tested by using an accelerated rate calorimeter (ARC) equipped with a specially customized battery holder. The internal materials of the battery were disassembled for characterization. The results show that the TR power of the GoPro LIB should not be underestimated albeit with low or medium battery capacity. During the TR course, the maximum temperature of the 50% SOC LIB can reach 470 °C, which is close to the maximum temperature limit of ARC. The maximum self-heat rate can exceed more than 1000 °C min–1. Moreover, the TR risk of the LIB increases with the high value of SOC. It is worth mentioning that the initial decomposition process of the solid electrolyte interface (SEI) was monitored, which resulted in the onset of the TR. In addition, the cathode material was determined to be LiCoO2, while that of the separator was verified to be polyethylene (PE). Microscopically, it can be found that the internal material was obviously destroyed after thermal runaway. In addition, through the thermal stability characterization and instrumental analysis of the battery’s components, it can be found that the TR is strongly related to the breakdown of the separator.

运动相机在日常生活中广泛流行,用于记录全景,快速随机拍摄和极限运动的图像。遗憾的是,目前还没有关于运动相机中配备的锂离子电池滥用风险的学术研究。本文研究了充电阶段(SOC)分别为0、25和50%的GoPro锂离子电池(LIB)的热失控现象。电池样品通过配备专门定制的电池座的加速速率量热计(ARC)进行测试。拆卸电池内部材料进行表征。结果表明,即使在电池容量低或中等的情况下,GoPro LIB的TR功率也不可低估。在TR过程中,50% SOC LIB的最高温度可达470℃,接近ARC的最高温度极限。最大自热率可超过1000°C min-1。此外,随着SOC值的增加,LIB的TR风险也随之增加。值得一提的是,我们对固体电解质界面(SEI)的初始分解过程进行了监测,从而导致了TR的开始。此外,我们确定了正极材料为LiCoO2,而隔板材料为聚乙烯(PE)。显微观察发现,热失控后,内部材料受到明显破坏。此外,通过对电池各部件的热稳定性表征和仪器分析,可以发现TR与隔膜击穿有很强的相关性。
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引用次数: 0
Molecules Featuring the Azaheterocycle Moiety toward the Application of Flame-Retardant Polymers 杂氮杂环分子在阻燃聚合物中的应用
Pub Date : 2023-09-18 DOI: 10.1021/acs.chas.3c00039
Shaolin Lu, Shuidong Chen, Lili Luo, Yuyao Yang, Jiayong Wang, Yiyong Chen, Yuzhao Yang*, Zhongke Yuan* and Xudong Chen*, 

Flame retardancy is a desirable property of polymer materials, and the molecular design of novel flame-retardant structures considers three main aspects: (i) the chemical structure should have suitable thermal degradation temperature and a high tendency to form char; (ii) the flame-retardant molecule should not compromise the mechanical properties of the polymer matrix; and (iii) the molecule should have low inherent toxicity and generate minimal or no harmful substances to humans and the environment during degradation. Azaheterocycles and their derivatives are an important class of nitrogen-containing flame retardants, which achieve good flame retardancy by diluting the concentration of oxygen and fuel gas on the polymer surface in the gaseous phase and promoting the amount of char residue in the condensed phase. At the same time, azaheterocycle-containing flame retardants possess excellent designability and appropriate thermal degradation temperature of most of their structures, producing gases with low toxicity when subjected to thermal decomposition. Moreover, azaheterocycles and their derivatives have promising potential in the synthesis of novel flame retardants and flame-retardant polymers. This review mainly summarizes the methods of improving the flame retardancy of polymeric materials using azaheterocycle-containing compounds and the applications of azaheterocycle-containing flame retardant molecules. Meanwhile, this review also identifies the main challenges for the future development of azaheterocycle-containing flame retardants.

阻燃性是高分子材料的理想性能,新型阻燃结构的分子设计主要考虑三个方面:(1)化学结构应具有适宜的热降解温度和较高的成焦倾向;(ii)阻燃分子不应损害聚合物基体的机械性能;(iii)分子固有毒性低,降解过程中对人体和环境产生的有害物质最少或不产生有害物质。杂氮杂环及其衍生物是一类重要的含氮阻燃剂,通过在气相中稀释聚合物表面氧气和燃料气体的浓度,促进缩合相中炭渣的量,从而达到良好的阻燃效果。同时,含氮杂环阻燃剂具有优良的可设计性和适合其大部分结构的热降解温度,在热分解时产生低毒气体。此外,氮杂环及其衍生物在合成新型阻燃剂和阻燃聚合物方面具有广阔的应用前景。本文主要综述了利用含氮杂环化合物提高高分子材料阻燃性的方法以及含氮杂环阻燃分子的应用。同时,对氮杂环阻燃剂未来发展面临的主要挑战进行了综述。
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引用次数: 0
Silica Etching without HF in Particle Brushes 颗粒刷无HF氧化硅蚀刻
Pub Date : 2023-09-14 DOI: 10.1021/acs.chas.3c00064
Feichen Cui, Yang Sui, Yipeng Zhang, Zhikun Xie and Jiajun Yan*, 

People have created hybrid materials for centuries by molecularly blending two different materials. Particle brushes are an emerging type of hybrid material in which polymer brushes are grafted from or onto the surfaces of micro/nanoparticles. Silica is the most prevalent choice of core in particle brushes. Normally, hydrofluoric acid (HF) is used to etch these particles prior to chromatographic analysis of the detached polymer, but HF is particularly hazardous to humans and the environment. Herein we report the use of nonvolatile fluoride instead of HF in the sample pretreatment. We found the effectiveness of aqueous ammonium bifluoride (NH4HF2) is comparable to HF etching and extended it to particle brushes with other inorganic cores such as barium titanate. This technique is promising for silica template removal in other nanomaterials. Our findings may inspire future efforts in hazard control by substitution in research protocols.

几个世纪以来,人们通过分子混合两种不同的材料,创造了混合材料。颗粒刷是一种新型的杂化材料,其中聚合物刷从微/纳米颗粒表面接枝或接枝到表面上。二氧化硅是颗粒刷芯中最普遍的选择。通常,在分离的聚合物进行色谱分析之前,使用氢氟酸(HF)来蚀刻这些颗粒,但氢氟酸对人类和环境特别有害。本文报道了在样品预处理中使用非挥发性氟化物代替HF。我们发现水氟化铵(NH4HF2)的有效性可与HF蚀刻相媲美,并将其扩展到具有其他无机芯(如钛酸钡)的颗粒刷。该技术在其他纳米材料的二氧化硅模板去除中具有广阔的应用前景。我们的发现可能会启发未来在研究方案中通过替代来控制危害的努力。
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引用次数: 0
期刊
Journal of chemical health & safety
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