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Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities 最大限度地保持分子水平的表述与其量子力学描述的一致性:挑战与机遇
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-08 DOI: 10.1515/pac-2023-1121
Liliana Mammino
Reasoning in terms of molecules has since long become fully embedded in any chemistry discourse. On the other hand, students’ familiarization with the molecular level in pre-university instruction is not always satisfactory, and their ability to view chemical phenomena in terms of what molecules do may not reach the extent and quality that would be needed to ensure effective conceptual understanding. Students may remain uncertain about the interpretation of the molecular features of a number of phenomena even through undergraduate instruction. Removing uncertainties and promoting comfortable familiarization is increasingly becoming an imperative for chemistry education, in view of the novel central role that the molecular level is acquiring not only for the customary interpretation of phenomena, but for the high variety of applications that have been blooming in recent years. Consequently, learners’ familiarization with the world of molecules needs to become more informative and complete. It is equally important that the information that they acquire about molecules be consistent with the modern descriptions, which are based on quantum mechanics. This requires accurate search for optimal balances between the need to simplify the terms of the descriptions in order to make them accessible to leaners according to the different levels of chemistry learning, and the simultaneous need to maintain adequate conceptual rigour. The present work outlines approaches which have proved viable and effective, and which rely on accurate use of language and visualization as the major explanation resources.
以分子為基礎的推理早已滲透到任何化學討論中。另一方面,學生在大 學前的教學中對分子層面的熟悉程度並不總是令人滿意,而他們從分子的作用來 看化學現象的能力,亦未必能達到有效理解概念所需的程度和質素。即使通过本科生的教学,学生对一些现象的分子特征的解释可能仍然不确定。鉴于分子水平不仅在现象的惯常解释中,而且在近几年蓬勃发展的各种应用中,正 在发挥着新的核心作用,消除不确定性和促进熟悉分子水平正日益成为化学教育的当务 之急。因此,学习者对分子世界的了解需要更加翔实和完整。同样重要的是,他们获得的分子信息必须与基于量子力学的现代描述相一致。这就需要准确地寻找最佳平衡点,既要简化描述的术语,使不同化学学习水平的学 生都能理解,又要保持足够的概念严谨性。本著作概述了已被证明可行和有效的方法,这些方法依赖于准确使用语言和可视化作为主要的解释资源。
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引用次数: 0
Public knowledge, sentiments, and perceptions of low dose radiation (LDR) and power production, with special reference to reactor accidents 公众对低剂量辐射(LDR)和电力生产的认识、情绪和看法,特别是对反应堆事故的认识、情绪和看法
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-06 DOI: 10.1515/pac-2023-1207
Margot Hurlbert, Tanushree Das, Hemda Garelick, Nicholas Priest
People’s perceptions concerning radiation inform decision making in relation to nuclear power production. There have been extensive studies of people’s perceptions of radiation including in relation to the Fukushima and Chernobyl nuclear events. This paper reports on a social science literature review study and is concerned with public responses to low dose radiation (LDR) and nuclear facilities, particularly in the marine environment. This review confirms that people with little knowledge about radiation have the highest risk perceptions in relation to nuclear power; conversely people with a broader knowledge have lower risk perceptions and are more favourable to nuclear power. Education can increase positive perceptions, but the influence of underlying experience of feeling, emotion, attachment, or mood may dampen this effect. This paper reports studies which document anxiety within the Japanese community in relation to the Fukushima nuclear accident. Literature concerning specific radionuclides released is described. While there are uncertainties about the presence of health impacts following LDR exposures, public attitudes are not in line. There is a need for better dialogue between nuclear professionals and scientists to achieve better nuclear education and public communication outcomes; more specific communication surrounding multi-isotopes, and multi-elements of nuclear power plant disaster releases is warranted. Trusted communicators should include nuclear and social scientists as well as regulators. Given the importance of decarbonization in the context of climate change, this is increasingly important.
人们对辐射的看法为核电生产决策提供了依据。关于人们对辐射的看法,包括对福岛和切尔诺贝利核事件的看法,已有大量研究。本文报告了一项社会科学文献综述研究,关注公众对低剂量辐射(LDR)和核设施的反应,尤其是在海洋环境中。该综述证实,对辐射知之甚少的人对核电的风险认知度最高;相反,知识面较广的人对核电的风险认知度较低,对核电更为青睐。教育可以提高人们的积极认知,但潜在的感觉、情感、依恋或情绪体验的影响可能会削弱这种效果。本文报告的研究记录了日本社会对福岛核事故的焦虑。本文还介绍了与所释放的特定放射性核素有关的文献。虽然低放辐射照射对健康的影响存在不确定性,但公众的态度并不一致。核专业人员与科学家之间需要更好的对话,以取得更好的核教育和公众沟通成果;需要围绕核电站灾难释放的多同位素和多元素进行更具体的沟通。值得信赖的沟通者应包括核科学家、社会科学家以及监管者。鉴于气候变化背景下去碳化的重要性,这一点变得越来越重要。
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引用次数: 0
The transfer of irradiated uranium from the Irish Sea coast to the terrestrial environment in Cumbria, UK 辐照铀从爱尔兰海沿岸向英国坎布里亚陆地环境的转移
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-06 DOI: 10.1515/pac-2023-1017
Nicholas Priest, Maurice Moore, Matthew Thirlwall
Sea-to-land transfer of irradiated uranium in soil samples was measured along a transect from the Cumbrian coast south of the Windscale Sellafield nuclear site in a NE direction across the Cumbrian coastal plain. Soluble uranium components were extracted by ion exchange chromatography and ratios 236U:238U and 235U:238U were measured using multi-collector ICP-MS. The method employed demonstrated the utility of 236U ratio measurements for the determination of irradiated uranium in environmental samples. The results produced for uranium were like those that have been reported for other fission product and nuclear fuel components that have been shown to be marine in origin. Measured 236U levels were highest close to the seashore and decreased rapidly as an exponential function of distance. The results indicated the absence of depleted uranium, such as might result from the deposition of aerosols generated by the testing of DU munitions at the nearby Eskmeals firing range in all but one sample.
从 Windscale Sellafield 核基地以南的坎布里亚海岸沿东北方向穿越坎布里亚沿海平原,对土壤样本中辐照铀的海陆转移进行了测量。采用离子交换色谱法提取了可溶性铀成分,并使用多收集器 ICP-MS 测量了 236U:238U 和 235U:238U 的比例。所采用的方法证明了 236U 比率测量在测定环境样本中的辐照铀方面的实用性。铀的测量结果与其他裂变产物和核燃料成分的测量结果相似,这些裂变产物和核燃料成分已被证明来源于海洋。测量到的 236U 含量在靠近海边的地方最高,并随着距离的增加呈指数函数迅速下降。结果表明,除一个样本外,所有样本中都不存在贫化铀,例如在附近的埃斯克米尔斯靶场进行贫化铀弹药试验产生的气溶胶沉积可能导致的贫化铀。
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引用次数: 0
The amide group and its preparation methods by acid-amine coupling reactions: an overview 酰胺基团及其通过酸胺偶联反应制备的方法:综述
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-06 DOI: 10.1515/pac-2023-1104
Sandra Agudo-Álvarez, Sandra S. Díaz-Mínguez, Raúl Benito-Arenas
The amide bond is one of the most important structural units in nature, as it is part of the backbone of peptides and natural proteins, as well as some essential amino acids, DNA, RNA, hormones, or vitamins found in the body. Furthermore, this bond is significant in the pharmaceutical industry due to its presence in the structure of numerous APIs contained in drugs. This paper reviews the most important methods collected in the bibliography for the preparation of this moiety.
酰胺键是自然界中最重要的结构单元之一,因为它是肽和天然蛋白质,以及人体内某些必需氨基酸、DNA、RNA、激素或维生素的骨架的一部分。此外,由于这种键存在于药物中所含的大量原料药的结构中,因此在制药业中也具有重要意义。本文回顾了书目中收集的制备这种分子的最重要方法。
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引用次数: 0
Efficiency of green synthesised carbon nanotubes from Moringa oleifera leaf extract as potential toxic metals adsorbent in polluted water 从油辣木叶提取物中提取的绿色合成碳纳米管作为潜在有毒金属吸附剂在污染水体中的效率
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-05 DOI: 10.1515/pac-2024-0103
Mansur Ibrahim Yahaya, Zara’u Salihu
Among the many drawbacks of the current wastewater treatment systems are their high energy consumption and creation of harmful sludge. Carbon nanotubes (CNTs) are advantageous for the treatment of water due to their strong adsorption capacity and selectivity towards various pollutants. Thus, creating methods for treating water by producing CNTs from Moringa oleifera leaf extract can greatly help with the clean water problem. The synthesised material’s Ultra Visible (260–385 nm), FTIR (764–3295 cm−1) and Scanning Electron Microscope (SEM) characterizations have demonstrated their CNTs characteristics. The repeatability testing yielded the %RSD values for Ca = 0.4, Cu = 0.24, Mg = 0.9, Pb = 1.06 and Zn = 0.36 which suggest that the AES approach demonstrated a high degree of precision. The findings show that the quantity of recovered metals increases with retention period. Mg > Cu > Zn > Ca > Pb was the order of the metal adsorption capacity throughout retention durations of 3, 6, 24, and 48 h. As the initial concentrations of the components under research were doubled and tripled, so were the removal capacities of CNTs increased which may be as a result of an increase in metal ions in the solution. The outcomes show how well the synthetic CNTs can remove heavy metals from wastewater.
目前的废水处理系统有许多缺点,其中包括能耗高和产生有害污泥。碳纳米管(CNT)具有强大的吸附能力和对各种污染物的选择性,因此在水处理方面具有优势。因此,通过利用辣木叶提取物生产碳纳米管来创造水处理方法,对解决清洁水问题大有帮助。合成材料的超可见光(260-385 nm)、傅立叶变换红外光谱(764-3295 cm-1)和扫描电子显微镜(SEM)特性均证明了其 CNTs 特性。重复性测试得出了 Ca = 0.4、Cu = 0.24、Mg = 0.9、Pb = 1.06 和 Zn = 0.36 的 %RSD 值,表明 AES 方法具有很高的精确度。研究结果表明,金属回收量随保留时间的延长而增加。在 3、6、24 和 48 小时的保留时间内,镁、铜、锌、钙、铅的金属吸附能力依次增加。随着研究成分的初始浓度增加一倍和两倍,CNT 的去除能力也随之增加,这可能是溶液中金属离子增加的结果。这些结果表明了合成 CNT 清除废水中重金属的能力。
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引用次数: 0
Shaping the future of green hydrogen: De Nora’s electrochemical technologies for fueling the energy transition 打造绿色氢能的未来:德诺拉为能源转型提供燃料的电化学技术
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-01 DOI: 10.1515/pac-2023-0810
Michele Perego, Patrick Scilabra
De Nora, an Italian multinational corporation listed on Euronext Milan, stands as a notable leader in sustainable technologies, especially within the growing field of green hydrogen. Over its century-long existence, the company has undergone distinct phases, culminating in a significant global role for a greener and more sustainable future. De Nora has substantiated its international presence with a robust network of 25 operational entities, five research centers, and a workforce exceeding 2000 employees. Originating in 1923 under Oronzio De Nora’s vision, the establishment of Oronzio De Nora Impianti Elettrochimici propelled the company into pioneering electrochemical advancements. Initially focusing on chlor-alkali technologies, De Nora’s strategic collaborations and acquisitions facilitated its evolution from a specialized enterprise to a versatile multinational entity. The contemporary phase of De Nora’s journey has been fortified by strategic partnerships, notably with Blackstone Tactical Opportunities and later Snam S.p.A. These alliances align with the need to face climate change and underscore De Nora’s commitment to achieving carbon neutrality by 2050. As the transition to cleaner energy solutions accelerates worldwide, De Nora’s expertise in electrode technology and electrochemical processes positions it as a frontrunner in the green hydrogen revolution. Central to this evolution is the rise of green hydrogen, produced through water electrolysis using renewable sources. De Nora’s research and development initiatives have yielded transformative outcomes, including energy-efficient electrodes and innovative electrode packages tailored for alkaline electrolysis. This focus on efficiency and cost reduction enhances De Nora’s potential to drive the widespread adoption of green hydrogen technology, amplifying its influence on the global energy landscape. De Nora’s impact extends to pivotal global initiatives, exemplified by its role as a strategic partner in NEOM project, an ambitious green hydrogen production facility in Saudi Arabia. Furthermore, De Nora’s contributions resonate in Europe’s largest green hydrogen generation project through collaboration with H2 Green Steel in Sweden. Moreover, a crowning achievement in De Nora’s trajectory is the visionary ‘GigaFactory’, a model of innovation and sustainability made in partnership with Snam. Located near Milan, this pioneering manufacturing hub will embody principles of Industry 4.0, flexibility and automation practices. Supported by the European IPCEI Hydrogen program and the European Commission, this initiative represents a significant stride towards a renewable hydrogen value chain. In conclusion, De Nora’s journey encapsulates a century-long evolution from its electrochemical roots to a dynamic global company propelling sustainable technologies. Anchored by an unwavering commitment to carbon neutrality and bolstered by transformative partnerships, the company embodies innovation and col
德诺拉公司是一家在米兰泛欧证券交易所上市的意大利跨国公司,在可持续发展技术领域,特别是在不断发展的绿色氢能领域,是一家著名的领先企业。公司成立一个多世纪以来,经历了不同的发展阶段,最终在全球范围内发挥了重要作用,创造了更加绿色和可持续发展的未来。凭借由 25 个运营实体、5 个研究中心和超过 2000 名员工组成的强大网络,德诺拉在国际市场上占据了一席之地。1923 年,在奥伦齐奥-德-诺拉(Oronzio De Nora)的构想下,奥伦齐奥-德-诺拉电化学公司(Oronzio De Nora Impianti Elettrochimici)成立,推动了公司在电化学领域的发展。德诺拉公司最初专注于氯碱技术,其战略合作与收购促进了公司从专业化企业向多功能跨国实体的发展。这些联盟符合应对气候变化的需要,并强调了德诺拉到 2050 年实现碳中和的承诺。随着全球加速向清洁能源解决方案转型,德诺拉在电极技术和电化学工艺方面的专业知识使其成为绿色氢能革命的领跑者。这一变革的核心是利用可再生资源进行水电解生产的绿色氢气的兴起。德诺拉公司的研发举措取得了变革性的成果,包括为碱性电解量身定制的高能效电极和创新电极包。对提高效率和降低成本的关注增强了德诺拉推动绿色氢能技术广泛应用的潜力,扩大了其对全球能源格局的影响。德诺拉公司的影响力还延伸到了至关重要的全球倡议中,例如作为战略合作伙伴参与了沙特阿拉伯雄心勃勃的绿色制氢设施 NEOM 项目。此外,通过与瑞典 H2 Green Steel 公司合作,德诺拉在欧洲最大的绿色制氢项目中也做出了贡献。此外,在德诺拉公司的发展历程中,与斯南公司(Snam)合作的具有远见卓识的 "千兆工厂"(GigaFactory)是一个创新和可持续发展的典范。这座先锋制造中心位于米兰附近,将体现工业 4.0、灵活性和自动化实践的原则。在欧洲 IPCEI 氢计划和欧盟委员会的支持下,这一举措标志着向可再生氢价值链迈出了重要一步。总之,德诺拉的发展历程浓缩了其从电化学起家到成为一家推动可持续技术发展的充满活力的全球性公司的百年演变历程。公司坚定不移地致力于实现碳中和,并以变革性的合作伙伴关系为后盾,体现了创新和协作精神--这是引导各行业走向可持续未来的基本要素。在这个必须去碳化的世界里,德诺拉坚定不移地屹立不倒,成为可持续未来的象征。
{"title":"Shaping the future of green hydrogen: De Nora’s electrochemical technologies for fueling the energy transition","authors":"Michele Perego, Patrick Scilabra","doi":"10.1515/pac-2023-0810","DOIUrl":"https://doi.org/10.1515/pac-2023-0810","url":null,"abstract":"De Nora, an Italian multinational corporation listed on Euronext Milan, stands as a notable leader in sustainable technologies, especially within the growing field of green hydrogen. Over its century-long existence, the company has undergone distinct phases, culminating in a significant global role for a greener and more sustainable future. De Nora has substantiated its international presence with a robust network of 25 operational entities, five research centers, and a workforce exceeding 2000 employees. Originating in 1923 under Oronzio De Nora’s vision, the establishment of Oronzio De Nora Impianti Elettrochimici propelled the company into pioneering electrochemical advancements. Initially focusing on chlor-alkali technologies, De Nora’s strategic collaborations and acquisitions facilitated its evolution from a specialized enterprise to a versatile multinational entity. The contemporary phase of De Nora’s journey has been fortified by strategic partnerships, notably with Blackstone Tactical Opportunities and later Snam S.p.A. These alliances align with the need to face climate change and underscore De Nora’s commitment to achieving carbon neutrality by 2050. As the transition to cleaner energy solutions accelerates worldwide, De Nora’s expertise in electrode technology and electrochemical processes positions it as a frontrunner in the green hydrogen revolution. Central to this evolution is the rise of green hydrogen, produced through water electrolysis using renewable sources. De Nora’s research and development initiatives have yielded transformative outcomes, including energy-efficient electrodes and innovative electrode packages tailored for alkaline electrolysis. This focus on efficiency and cost reduction enhances De Nora’s potential to drive the widespread adoption of green hydrogen technology, amplifying its influence on the global energy landscape. De Nora’s impact extends to pivotal global initiatives, exemplified by its role as a strategic partner in NEOM project, an ambitious green hydrogen production facility in Saudi Arabia. Furthermore, De Nora’s contributions resonate in Europe’s largest green hydrogen generation project through collaboration with H2 Green Steel in Sweden. Moreover, a crowning achievement in De Nora’s trajectory is the visionary ‘GigaFactory’, a model of innovation and sustainability made in partnership with Snam. Located near Milan, this pioneering manufacturing hub will embody principles of Industry 4.0, flexibility and automation practices. Supported by the European IPCEI Hydrogen program and the European Commission, this initiative represents a significant stride towards a renewable hydrogen value chain. In conclusion, De Nora’s journey encapsulates a century-long evolution from its electrochemical roots to a dynamic global company propelling sustainable technologies. Anchored by an unwavering commitment to carbon neutrality and bolstered by transformative partnerships, the company embodies innovation and col","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"72 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140018904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ozone-initiated degradation of 1,2-dichlorobenzene over ceria-supported manganese, nickel, vanadium and iron catalysts 在铈支撑的锰、镍、钒和铁催化剂上臭氧引发的 1,2-二氯苯降解
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-01 DOI: 10.1515/pac-2023-1019
Nomthandazo Mkhize, Viswandha Srirama Rajasekhar Pullabhotla
Oxidative degradation of 1,2-dichlorobenzene using different loadings of metal (Mn, Ni, V, and Fe) supported on CeO2 was studied. All metal (Mn, Ni, V, and Fe) loaded CeO2 catalysts were synthesized using the method called wet impregnation and the as-synthesized catalyst materials were characterized using different analytical instruments such as FT-IR, SEM-EDX, XRD, BET, ICP-OES, and TEM methods. The oxidation reactions of 1,2-dichlorobenzene were studied by bubbling substrate (1,2-dichlorobenzene) with ozone (0.0794 mg/L) into a glass reactor via a porous bubbler of porosity 2 over a period of 24 h. A 2.5 % Fe/CeO2 catalyst was found to be the most active catalyst with a percentage conversion of 62 % within 24 h of ozonation. The oxidation products were identified using GC-MS and FT-IR spectroscopy was used to study the functional groups present in the ozonation product. The ozonation products that were identified are mucochloric acid and 3,4-dichloro-2,5-furandione. All the V loaded on CeO2 catalysts produced 100 % mucohloric acid at the end of ozonation (24 h).
研究人员使用 CeO2 上不同负载的金属(锰、镍、钒和铁)对 1,2 二氯苯进行了氧化降解。所有负载金属(锰、镍、钒和铁)的 CeO2 催化剂都是用湿法浸渍法合成的,合成后的催化剂材料用不同的分析仪器,如 FT-IR、SEM-EDX、XRD、BET、ICP-OES 和 TEM 方法进行了表征。在 24 小时内,通过孔隙率为 2 的多孔鼓泡器将底物(1,2-二氯苯)与臭氧(0.0794 毫克/升)一起鼓泡到玻璃反应器中,研究了 1,2-二氯苯的氧化反应。使用气相色谱-质谱法对氧化产物进行了鉴定,并使用傅立叶变换红外光谱法对臭氧氧化产物中的官能团进行了研究。已确定的臭氧氧化产物为 mucochloric acid 和 3,4-二氯-2,5-呋喃二酮。所有负载在 CeO2 催化剂上的 V 在臭氧处理(24 小时)结束时都产生了 100%的短氯酸。
{"title":"Ozone-initiated degradation of 1,2-dichlorobenzene over ceria-supported manganese, nickel, vanadium and iron catalysts","authors":"Nomthandazo Mkhize, Viswandha Srirama Rajasekhar Pullabhotla","doi":"10.1515/pac-2023-1019","DOIUrl":"https://doi.org/10.1515/pac-2023-1019","url":null,"abstract":"Oxidative degradation of 1,2-dichlorobenzene using different loadings of metal (Mn, Ni, V, and Fe) supported on CeO<jats:sub>2</jats:sub> was studied. All metal (Mn, Ni, V, and Fe) loaded CeO<jats:sub>2</jats:sub> catalysts were synthesized using the method called wet impregnation and the as-synthesized catalyst materials were characterized using different analytical instruments such as FT-IR, SEM-EDX, XRD, BET, ICP-OES, and TEM methods. The oxidation reactions of 1,2-dichlorobenzene were studied by bubbling substrate (1,2-dichlorobenzene) with ozone (0.0794 mg/L) into a glass reactor via a porous bubbler of porosity 2 over a period of 24 h. A 2.5 % Fe/CeO<jats:sub>2</jats:sub> catalyst was found to be the most active catalyst with a percentage conversion of 62 % within 24 h of ozonation. The oxidation products were identified using GC-MS and FT-IR spectroscopy was used to study the functional groups present in the ozonation product. The ozonation products that were identified are mucochloric acid and 3,4-dichloro-2,5-furandione. All the V loaded on CeO<jats:sub>2</jats:sub> catalysts produced 100 % mucohloric acid at the end of ozonation (24 h).","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"1 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140018905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Peptides for therapeutic applications – challenges and chances 用于治疗的多肽--挑战与机遇
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-01 DOI: 10.1515/pac-2024-0104
Chiara Ruggirello, Karin Mörl, Annette G. Beck-Sickinger
Peptides have beneficial properties for therapeutic applications due to their excellent target specificity, high affinity and activity, low toxicity and predictable metabolism. Thus, they became an important tool for research and medical purpose. However, peptides are fragile molecules, therefore, in order to be used as therapeutic agents they need to be stabilised by non-peptidic modifications. Required improvements of these peptide properties include longer half-life, higher bioavailability, increased potency and efficiency. Strategies to achieve these goals have been identified in the last years, with synthetic strategies to obtain sufficient amounts becoming increasingly important. In this review, peptides are discussed with respect to their therapeutic applications. Examples from glucagon-like peptide 1 receptor agonists are shown. Peptides are compared to small molecules and antibodies with respect to advantages and disadvantages in therapeutic applications.
肽具有极佳的靶向特异性、高亲和力和高活性、低毒性和可预测的新陈代谢,因此在治疗应用方面具有优势。因此,多肽成为研究和医疗的重要工具。然而,肽是一种脆弱的分子,因此,要将其用作治疗剂,就需要通过非肽修饰使其稳定。这些肽特性所需的改进包括延长半衰期、提高生物利用度、增加药效和效率。近年来,实现这些目标的策略已经确定,而获得足够数量的合成策略也变得越来越重要。在本综述中,将讨论肽的治疗应用。文中举例说明了胰高血糖素样肽 1 受体激动剂。还比较了肽与小分子和抗体在治疗应用中的优缺点。
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引用次数: 0
Design and simulation of 30 000 tons per year of cumene plant from natural gas field 设计和模拟年产 30 000 吨来自天然气田的积层烯装置
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-02-29 DOI: 10.1515/pac-2023-1135
Ojong Elias Ojong, Omeke Chimene Wosu, Aguma Emenike, Paschal Ateb Ubi
The research considers the design and simulation of 30 000 tons per year of cumene plant using Aspen HYSYS as the simulation tool. The feed (material content) used is the characterized natural gas from Utorogu Gas Field with composition of 0.9019 methane, 0.0694 ethane, 0.0209 propane, 0.00361 n-butane, 0.00414 i-butane, 0.00005 n-pentane and 0.00007 i-pentane. The cumene plant consist of the cryogenic distillation column, de-hydrogenator (Continuous Stirred Tank Reactor), Alkylator (Plug Flow Reactor), storage tanks, separators, pumps, heat exchanger and mixers. The size/design models of basic plant units such as de-hydrogenator, alkylator, separators, storage tanks and distillation column were developed using the principles of mass and energy balance. The result of design or size specifications in terms of equipment diameter of basic plant units obtained from HYSYS simulation are 0.8 m and 0.319 m for the cryogenic and cumene columns; 1.931 m, 2.244 m and 1.366 m for the propane, propene and cumene storage tanks; 1.868 m and 2.076 m for the de-hydrogenator and alkylator; 1.931 m and 2.146 m for propene and cumene separators respectively. The power or capacity of propane and propene pumps configured in the plant are 0.02 kW and 0.005 kW respectively. The result of the reactor and distillation column thickness specification to withstand corrosion, pressure or stress during plant operation in terms of cylindrical shell and ellipsoidal doomed head are 17.36 mm and 4.31 mm respectively. The economic evaluation (overall cost) including the cost of utilities, catalyst, operating, and maintenance for entire plant is $ 3.004 M.
本研究使用 Aspen HYSYS 作为仿真工具,对年产 30 000 吨的精烯烃装置进行了设计和仿真。使用的原料(物质含量)是乌托罗古气田的天然气,其成分为 0.9019 甲烷、0.0694 乙烷、0.0209 丙烷、0.00361 正丁烷、0.00414 异丁烷、0.00005 正戊烷和 0.00007 异戊烷。癸烯装置由低温蒸馏塔、脱氢器(连续搅拌罐反应器)、烷化器(塞流反应器)、储罐、分离器、泵、热交换器和混合器组成。脱氢器、烷化器、分离器、储罐和蒸馏塔等基本装置的尺寸/设计模型是利用质量和能量平衡原理开发的。通过 HYSYS 仿真获得的基本装置单元设备直径设计或尺寸规格结果为:低温塔和精馏塔的直径分别为 0.8 米和 0.319 米;丙烷、丙烯和精馏罐的直径分别为 1.931 米、2.244 米和 1.366 米;脱氢器和烷化器的直径分别为 1.868 米和 2.076 米;丙烯和精馏分离器的直径分别为 1.931 米和 2.146 米。装置中配置的丙烷泵和丙烯泵的功率或容量分别为 0.02 千瓦和 0.005 千瓦。反应器和蒸馏塔的厚度规格在工厂运行期间承受腐蚀、压力或应力的圆柱形外壳和椭圆形封头的结果分别为 17.36 毫米和 4.31 毫米。经济评估(总成本)包括整个装置的水电、催化剂、运行和维护成本,为 300.4 万美元。
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引用次数: 0
Computational investigation of thallium interactions with functionalized multi-walled carbon nanotubes for electrochemical sensing applications 电化学传感应用中铊与功能化多壁碳纳米管相互作用的计算研究
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-02-26 DOI: 10.1515/pac-2023-1139
Shefali Baweja, Amit Lochab, Shalini Baxi, Reena Saxena
Thallium (Tl) is a heavy toxic element which can cause several health issues. WHO and EPA have set a maximum permissible limit for thallium in drinking water above which it is hazardous, so its determination in our environment becomes crucial. Multi-walled carbon nanotubes (MWCNTs) are preferred for use in thallium sensing due to their large surface area and high conductivity, which allow them to be readily functionalized to selective groups. Previous experimental results showed that Tl selectively interacted with the MWCNTs functionalized with 3-amino-1,2,4-triazole-5-thiol (T-MWCNTs) with a limit of detection of 1.29 μg L−1 and linear range 10–100 μg L−1 by using voltammetry under optimized conditions. In actual water samples, the electrochemical sensor fabricated with the above-mentioned functionalized MWCNTs nanocomposite demonstrated high reproducibility and recovery. Molecular recognition and the outcomes of chemical and biological processes are shaped by non-covalent interactions among molecules. It is essential to investigate how these interactions impact binding preferences to enhance our understanding of these events. Here, we examine the structures of complexes of Tl and T-MWCNTs using quantum chemical calculations. Our results show that the most favourable complex of Tl-T-MWCNTs involve strong interaction of Tl with the nitrogen lone pair and additional stabilising interaction provided by the oxygen lone pair of amide linkage of T-MWCNTs. Moreover, we observed that the thiol group within T-MWCNTs readily undergoes deprotonation due to its acidic nature. Non-covalent interactions among molecules influence chemical and biological processes and molecular recognition. To improve our knowledge of these events, it is important to explore the ways in which these interactions affect binding preferences The negative value of adsorption energy (−1.53 eV) of this structure suggested that the interaction process between Tl and T-MWCNTs is spontaneous.
铊(Tl)是一种重毒性元素,可导致多种健康问题。世界卫生组织和美国环保署规定了饮用水中铊的最大允许含量,超过这一含量就会对人体造成危害,因此确定我们环境中的铊含量至关重要。多壁碳纳米管(MWCNTs)具有大表面积和高导电性的特点,可以很容易地官能化为选择性基团,因此是铊传感的首选材料。之前的实验结果表明,在优化条件下使用伏安法,铊能选择性地与 3-氨基-1,2,4-三唑-5-硫醇官能化的 MWCNTs(T-MWCNTs)相互作用,检测限为 1.29 μg L-1,线性范围为 10-100 μg L-1。在实际水样中,使用上述功能化 MWCNTs 纳米复合材料制作的电化学传感器表现出较高的重现性和回收率。分子识别以及化学和生物过程的结果是由分子间的非共价相互作用决定的。研究这些相互作用如何影响结合偏好,对于加深我们对这些事件的理解至关重要。在这里,我们利用量子化学计算研究了 Tl 和 T-MWCNT 复合物的结构。我们的结果表明,Tl-T-MWCNTs 的最有利复合物涉及 Tl 与氮孤对子的强相互作用,以及 T-MWCNTs 的酰胺连接的氧孤对子提供的额外稳定相互作用。此外,我们还观察到 T-MWCNT 中的硫醇基团因其酸性很容易发生去质子化作用。分子间的非共价相互作用会影响化学和生物过程以及分子识别。该结构的吸附能为负值(-1.53 eV),表明 Tl 与 T-MWCNT 之间的相互作用过程是自发的。
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Pure and Applied Chemistry
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