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Test case for perspectivism: incompatible models in quantum chemistry 视角主义测试案例:量子化学中的不兼容模型
IF 0.9 3区 化学 Pub Date : 2024-03-28 DOI: 10.1007/s10698-024-09502-4
Hernan Lucas Accorinti, Juan Camilo Martínez González

The incompatibility within the context of modeling cannot be established simpliciter. The fact that modeling is understood as an activity whose representational power can only be partially established, may minimize the supposed existence of incompatible models. Indeed, it is argued from perspectivism that incompatibility can be dissolved, meaning that it becomes trivial or simply false due to the inherently pragmatic and partial nature of the act of representation and modeling. From this perspective, incompatibility can only be a consequence of a misunderstanding of the very nature of modeling and representation In this sense, in order to tackle this strategy at its root from perspectivism, we will first need to outline the maximal perspectivism thesis, attempting to identify the possible escape routes that perspectivism could find in order to explain incompatibility as an illusory incompatibility. Then, we will analyze Valence Bond Model and Molecular Model of covalent bonds, and we will conclude that the dissuasive strategies used to minimize and/or disregard incompatibility prove to be fruitless.

建模中的不兼容性不能简单地确定。建模被理解为一种活动,其表征力只能部分地确定,这一事实可能会最大限度地减少不相容模型的假定存在。事实上,有人从透视主义的角度提出,不相容是可以消解的,也就是说,由于表征和建模行为本身的实用性和片面性,不相容变得微不足道或根本就是虚假的。从这个角度看,不相容只能是对建模和表征本质的误解所导致的结果。在这个意义上,为了从根本上从透视主义出发解决这一策略,我们首先需要概述最大透视主义论题,试图找出透视主义可能找到的逃避途径,以便将不相容解释为虚幻的不相容。然后,我们将分析共价键的价键模型和分子模型,并得出结论:用来最小化和/或无视不相容性的劝阻策略证明是徒劳的。
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引用次数: 0
Introducing UV–visible spectroscopy at high school level following the historical evolution of spectroscopic instruments: a proposal for chemistry teachers 根据光谱仪器的历史演变在高中阶段引入紫外可见光谱学:给化学教师的建议
IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2024-03-16 DOI: 10.1007/s10698-024-09501-5
Maria Antonietta Carpentieri, Valentina Domenici

Spectroscopy is a scientific topic at the interface between Chemistry and Physics, which is taught at high school level in relation with its fundamental applications in Analytical Chemistry. In the first part of the paper, the topic of spectroscopy is analyzed having in mind the well-known Johnstone’s triangle of chemistry education, putting in evidence the way spectroscopy is usually taught at the three levels of chemical knowledge: macroscopic/phenomenological, sub-microscopic/molecular and symbolic ones. Among these three levels, following Johnstone’s recommendations the macroscopic one is the most useful for high school students who learn spectroscopy for the first time. Starting from these premises, in the second part of the paper, we propose a didactic sequence which is inspired by the historical evolution of spectroscopic instruments from the first spectroscopes invented by Gustav Kirchhoff and Robert Bunsen in 1860 to the UV–vis spectrophotometers which became common since the 1960s. The idea behind our research is to analyze the conceptual advancements through the history of spectroscopy and to identify the key episodes/experiments and spectroscopic instruments. For each of them, a didactic activity, typically an experiment, is then proposed underlining the relevant aspects from the chemistry education point of view. The present paper is the occasion to reflect on the potentialities of an historical approach combined with a laboratorial one, and to discuss the role of historical instruments and related technological improvements to teach spectroscopy.

光谱学是化学和物理之间的一个科学课题,在高中阶段的教学中与分析化学中的基 本应用有关。本文的第一部分分析了光谱学这一课题,同时考虑到了著名的约翰斯通化学教育三角理论,将光谱学的教学方式归纳为三个化学知识层面:宏观/现象学层面、亚显微/分子层面和符号层面。根据约翰斯通的建议,在这三个层次中,宏观层次对初次学习光谱学的高中生最有用。从这些前提出发,在本文的第二部分,我们提出了一个教学序列,其灵感来自光谱仪器的历史演变,从 1860 年古斯塔夫-基尔霍夫和罗伯特-本生发明的第一台分光镜到 20 世纪 60 年代开始普及的紫外-可见分光光度计。我们的研究思路是分析光谱学历史上的概念进步,并确定关键事件/实验和光谱仪器。然后,从化学教育的角度出发,为其中的每一个事件提出一个教学活动,通常是一个实验,强调相关的方面。本文旨在反思历史方法与实验室方法相结合的潜力,并讨论历史仪器和相关技术改 进在光谱学教学中的作用。
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引用次数: 0
Measuring ecologically sound practice in the chemical industry 衡量化工行业的无害生态做法
IF 0.9 3区 化学 Pub Date : 2024-03-11 DOI: 10.1007/s10698-023-09499-2
Michèle Friend

I present a comparative and holistic method for qualitatively measuring sound ecological practice in chemistry. I consider chemicals developed and used by man from cradle to grave, that is, from the moment they are extracted from the earth, biomass, water or air, to their transportation, purification, mixing and elaboration in a factory, to their distribution by means of the market, to waste products both from the factory, packaging, transportations and by the consumer. I divide the locations of the ‘life’ of the chemical into four spatio-temporal areas accordingly. I then use the ‘instituional compass’ method to determine a qualitative reading of the ecological soundness of the practice, where practice means the research, the adoption by industry and the distribution at scale on the market. The qualitative reading is in the form of an arrow on a trisected circle. The arrow holistically represents a table of data. The data can be economic, social or environmental. The arrow has a measurement: a degree and a length. The degrees, represent qualities spaning through: harmony, discipline and excitement. The length represents the importance, momentum or amplitude with which the quality is present. We use the compass method to compare the same product over time, or inter-substitutable, chemicals developed in different places, using different equipment or processes. In the conclusion, I discuss objectivity and science as they apply to the compass.

我提出了一种比较性的整体方法,用于定性衡量化学领域的良好生态实践。我考虑的是人类开发和使用化学品的整个过程,即从摇篮到坟墓,从它们从地球、生物质、水或空气中提取出来的那一刻起,到它们在工厂中的运输、净化、混合和加工,到它们在市场上的销售,再到来自工厂、包装、运输和消费者的废品。我将化学品的 "生命 "地点相应地划分为四个时空区域。然后,我使用 "机构罗盘 "法对实践的生态合理性进行定性解读,其中实践指的是研究、工业采用和在市场上的大规模销售。定性读数的形式是一个三叉圆上的箭头。箭头整体代表一个数据表。数据可以是经济、社会或环境数据。箭头有一个测量值:度数和长度。度数代表和谐、纪律和兴奋等品质。长度代表质量的重要性、势头或幅度。我们使用罗盘法来比较同一产品在不同时期的表现,或可相互替代的、在不同地方使用不同设备或工艺开发的化学品。在结论部分,我将讨论适用于指南针的客观性和科学性。
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引用次数: 0
What is a mathematician doing…in a chemistry class? 一个数学家......在化学课上干什么?
IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2024-02-04 DOI: 10.1007/s10698-023-09497-4
Ernesto Estrada

The way of thinking of mathematicians and chemists in their respective disciplines seems to have very different levels of abstractions. While the firsts are involved in the most abstract of all sciences, the seconds are engaged in a practical, mainly experimental discipline. Therefore, it is surprising that many luminaries of the mathematics universe have studied chemistry as their main subject. Others have started studying chemistry before swapping to mathematics or have declared some admiration and even love for this discipline. Here I reveal some of these mathematicians who were involved in chemistry from a biographical perspective. Then, I analyze what these remarkable mathematicians and statisticians could have learned while studying chemical subjects. I found analogies between code-breaking and molecular structure elucidation, inspiration for statistics in quantitative analytical chemistry, and on the role of topology in the study of some organic molecules. I also analyze some parallelisms between the way of thinking of organic chemists and mathematicians in terms of the use of backward analysis, search for patterns, and use of pictures in their respective researches.

摘要 数学家和化学家在各自学科中的思维方式似乎有着截然不同的抽象程度。前者从事的是所有科学中最抽象的学科,而后者从事的则是以实验为主的实用学科。因此,令人惊讶的是,数学界的许多名人都把化学作为主修科目。还有一些人在转学数学之前就开始学习化学,或者对这门学科表示钦佩甚至热爱。在此,我将从传记的角度揭示其中一些与化学有关的数学家。然后,我将分析这些杰出的数学家和统计学家在学习化学学科时可以学到什么。我发现了密码破译与分子结构阐释之间的类比、统计学在定量分析化学中的启发,以及拓扑学在某些有机分子研究中的作用。我还分析了有机化学家和数学家在各自研究中使用逆向分析、寻找规律和使用图片的思维方式之间的一些相似之处。
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引用次数: 0
Relating screening to atomic properties and electronegativity in the Slater atom 斯莱特原子的屏蔽与原子特性和电负性的关系
IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2023-12-19 DOI: 10.1007/s10698-023-09492-9
Balakrishnan Viswanathan, M. Shajahan Gulam Razul

Slater’s method is an integral part of the undergraduate experience. In actuality, Slater’s method is part of an atomic model and not simply a set of rules. Slater’s rules are a simple means for computing the effective nuclear charge experienced by an orbital. These rules are based on the shell-like structure of the Slater atom in which outer shell electrons are incapable of shielding inner electrons. Slater’s model provides a qualitative description of the valence electrons in multi-electron atoms with tremendous ease. The model is useful for explaining atomic properties such as ionisation energy, electron affinity and atomic radius qualitatively. Slater’s rules also correctly reproduce the Madelung rule of filling and the ionisation sequence (4s before 3d); however, these rules are not able to reproduce the anomalous configurations of atoms such as Cr and Cu. It is found that the atomic properties that Slater’s model reproduces are all related to the exponential decay factor of the Slater orbital. We find—from estimating the polarity of a diatomic molecule using a simple model—that molecular polarity is related to the difference in the exponential decay factors of the valence orbitals of the two atoms, implying that the decay factor acts as the electronegativity of the atom.

摘要 斯莱特方法是本科生学习经历中不可或缺的一部分。实际上,斯莱特方法是原子模型的一部分,而不仅仅是一套规则。斯莱特规则是计算轨道所带有效核电荷的一种简单方法。这些规则基于斯莱特原子的壳状结构,在这种结构中,外壳电子无法屏蔽内部电子。斯莱特模型非常容易对多电子原子中的价电子进行定性描述。该模型有助于定性地解释电离能、电子亲和力和原子半径等原子特性。斯莱特规则还正确地再现了马德隆填充规则和电离序列(4s 在 3d 之前);然而,这些规则无法再现铬和铜等原子的异常构型。研究发现,斯莱特模型所再现的原子特性都与斯莱特轨道的指数衰减因子有关。通过使用一个简单的模型估算一个二元分子的极性,我们发现分子极性与两个原子价轨道的指数衰减因子的差异有关,这意味着衰减因子就像原子的电负性。
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引用次数: 0
Electronegativity as a new case for emergence and a new problem for reductionism 电负性是出现的新案例和还原论的新问题
IF 0.9 3区 化学 Pub Date : 2023-12-18 DOI: 10.1007/s10698-023-09494-7
Monte Cairns

The potential reducibility of chemical entities to their physical bases is a matter of dispute between ontological reductionists on one hand, and emergentists on the other. However, relevant debates typically revolve around the reducibility of so-called ‘higher-level’ chemical entities, such as molecules. Perhaps surprisingly, even committed proponents of emergence for these higher-level chemical entities appear to accept that the ‘lowest-level’ chemical entities—atomic species—are reducible to their physical bases. In particular, the microstructural view of chemical elements, actively developed and defended by emergentists, appears to hold that the explanatory power of nuclear charge justifies being reductionist about atomic species. My first task in this paper is to establish that nuclear charge cannot ultimately provide explanations sufficient to justify a reductionist approach to atomic species, unless we abandon the persuasive intuition that the presence of an element in a substance ought to explain the properties of that substance. The ‘missing piece’ for explaining the properties of substances by way of their elemental constituents is the electronegativity values of participant atoms. But electronegativity is a strikingly disunified concept that appears distinctly unamenable to analysis by way of fundamental physical principles. Through evaluating the uncertain physical identity of electronegativity, as well as its widespread and indispensable epistemic utility in chemical practice, I argue that electronegativity provides compelling grounds to seriously consider emergence for atomic species.

化学实体是否有可能还原为其物理基础,是本体论还原论者和涌现论者之间争论的问题。然而,相关辩论通常围绕所谓 "高层次 "化学实体(如分子)的可还原性展开。也许令人惊讶的是,即使是坚定地支持这些高层次化学实体的出现论者,似乎也接受 "最低层次 "化学实体--原子物种--可还原为其物理基础的观点。特别是,新兴论者积极发展和捍卫的化学元素微观结构观点似乎认为,核电荷的解释力证明了对原子种类的还原论是正确的。我在本文中的首要任务是证明,核电荷最终无法提供足以证明原子种类还原论的解释,除非我们放弃这样一种令人信服的直觉,即物质中元素的存在应能解释该物质的性质。通过元素成分解释物质性质的 "缺失部分 "是参与原子的电负性值。但是,电负性是一个非常不统一的概念,显然无法通过基本物理原理进行分析。通过评估电负性不确定的物理特性及其在化学实践中广泛而不可或缺的认识论用途,我认为电负性为认真考虑原子物种的出现提供了令人信服的理由。
{"title":"Electronegativity as a new case for emergence and a new problem for reductionism","authors":"Monte Cairns","doi":"10.1007/s10698-023-09494-7","DOIUrl":"https://doi.org/10.1007/s10698-023-09494-7","url":null,"abstract":"<p>The potential reducibility of chemical entities to their physical bases is a matter of dispute between ontological reductionists on one hand, and emergentists on the other. However, relevant debates typically revolve around the reducibility of so-called ‘higher-level’ chemical entities, such as molecules. Perhaps surprisingly, even committed proponents of emergence for these higher-level chemical entities appear to accept that the ‘lowest-level’ chemical entities—atomic species—<i>are</i> reducible to their physical bases. In particular, the microstructural view of chemical elements, actively developed and defended by emergentists, appears to hold that the explanatory power of nuclear charge justifies being reductionist about atomic species. My first task in this paper is to establish that nuclear charge cannot ultimately provide explanations sufficient to justify a reductionist approach to atomic species, unless we abandon the persuasive intuition that the presence of an element in a substance ought to explain the properties of that substance. The ‘missing piece’ for explaining the properties of substances by way of their elemental constituents is the electronegativity values of participant atoms. But electronegativity is a strikingly disunified concept that appears distinctly unamenable to analysis by way of fundamental physical principles. Through evaluating the uncertain physical identity of electronegativity, as well as its widespread and indispensable epistemic utility in chemical practice, I argue that electronegativity provides compelling grounds to seriously consider emergence for atomic species.</p>","PeriodicalId":568,"journal":{"name":"Foundations of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138714482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Co-authorship in chemistry at the turn of the twentieth century: the case of Theodore W. Richards 二十世纪之交的化学合著:Theodore W. Richards 案例
IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2023-12-08 DOI: 10.1007/s10698-023-09491-w
K. Brad Wray

It is widely recognized that conceptual and theoretical innovations and the employment of new instruments and experimental techniques are important factors in explaining the growth of scientific knowledge in chemistry. This study examines another dimension of research in chemistry, collaboration and co-authorship. I focus specifically on Theodore Richards’ career and publications. During the period in which Richards worked, co-authorship was beginning to become more common than it had been previously. Richards was the first American chemist to be awarded a Nobel Prize and he was at the forefront in this new trend in chemistry. He collaborated more than was typical for his time, with many scientists, in different sized groups, and he often had persistent collaborative relationships, extending over a number of years. Further, it appears that these collaborations benefited Richards, his collaborators, and the field of chemistry as a whole.

人们普遍认为,概念和理论创新以及新仪器和实验技术的应用是解释化学科学知识增长的重要因素。本研究探讨了化学研究的另一个层面--合作与合著。我特别关注西奥多-理查兹的职业生涯和出版物。在理查兹工作期间,合著开始变得比以前更为普遍。理查兹是第一位获得诺贝尔奖的美国化学家,他走在了化学新趋势的前列。他与许多科学家在不同规模的小组中开展了比他那个时代更多的合作,而且他经常保持持续多年的合作关系。此外,这些合作似乎使理查兹、他的合作者以及整个化学领域受益匪浅。
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引用次数: 0
Johann Rudolph Glauber: the royals’ alchemist and his secret recipes 约翰-鲁道夫-格劳伯:王室的炼金术士和他的秘方
IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2023-12-08 DOI: 10.1007/s10698-023-09493-8
Curt Wentrup

Compelling evidence is presented that Glauber worked as a laborator (laboratory assistant) for Landgrave Georg of Hesse-Darmstadt from 1632/33 till he was appointed apothecary in Giessen in 1635. During this time, he was also used as laborator by the landgrave’s personal physician, Helwig Dieterich. Glauber became a famous chemist, whose alchemical secrets were keenly solicited by King Frederik III of Denmark, Queen Christina of Sweden, and, according to the 1662 diary of Ole Borch, King Charles II of England. A 1689 letter to Queen Christina contains detailed descriptions of Glauber’s alkahest, his decomposition and redintegration of saltpeter, and his ‘most secret sal armoniacum’, which is interpreted here for the first time.

有令人信服的证据表明,格劳伯从 1632/33 年起为黑森-达姆施塔特的格奥尔格侯爵担任实验室助理,直到 1635 年被任命为吉森的药剂师。在此期间,他还曾被侯爵的私人医生赫尔维格-迪特里希(Helwig Dieterich)用作实验员。格劳伯成为了一位著名的化学家,丹麦国王弗雷德里克三世、瑞典王后克里斯蒂娜,以及根据奥勒-博尔赫 1662 年的日记,英国国王查理二世都曾向他求教炼金术的秘密。在 1689 年写给克里斯蒂娜王后的一封信中,详细描述了格劳伯的炼金术、硝石的分解和再分解以及他的 "最秘密的亚硝酸盐"。
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引用次数: 0
Celebrating the birth of De Donder’s chemical affinity (1922–2022): from the uncompensated heat to his Ave Maria 庆祝德·东德尔的化学亲和力的诞生(1922-2022):从没有补偿的热量到他的圣母颂
IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2023-11-25 DOI: 10.1007/s10698-023-09488-5
Alessio Rocci

Théophile De Donder, a Belgian mathematician born in Brussels, elaborated two important ideas that created a bridge between thermodynamics and chemical kinetics. He invented the concept of the degree of advancement of a reaction, and, in 1922, he provided a precise mathematical form to the already known chemical affinity by translating Clausius’s uncompensated heat into formal language. These concepts merge in an important inequality that was the starting point for the formalization of non-equilibrium thermodynamics. The present article aims to reconstruct how De Donder elaborated his ideas and developed them by exploring his teaching activity and its connection with his scientific production. Furthermore, it emphasizes the role played by the discussions with his disciples who became his collaborators. The paper analyzes De Donder’s efforts in participating in the second Solvay Chemistry Council in 1925 to call the attention of chemists to his mathematical approach. We explain why his work did not receive much attention at the time, and how, despite this, his formalization of chemical affinity became the basis for the birth of the so-called Brussels school of thermodynamics.

thachiile De Donder,一位出生于布鲁塞尔的比利时数学家,阐述了两个重要的思想,在热力学和化学动力学之间架起了一座桥梁。他发明了反应推进度的概念,并且在1922年,他通过将克劳修斯的无补偿热翻译成形式语言,为已知的化学亲和性提供了精确的数学形式。这些概念融合在一个重要的不等式中,这个不等式是形式化非平衡态热力学的起点。本文旨在通过探索德·东德尔的教学活动及其与科学成果的联系,重构他是如何阐述和发展他的思想的。此外,它强调与他的弟子讨论所起的作用,他们成为他的合作者。本文分析了德·唐德尔参加1925年第二届索尔维化学理事会的努力,以引起化学家对他的数学方法的注意。我们解释了为什么他的工作在当时没有受到太多关注,以及尽管如此,他的化学亲和的形式化如何成为所谓的布鲁塞尔热力学学派诞生的基础。
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引用次数: 0
Editor's Note by Michele Friend 米歇尔·弗兰德编者按
IF 0.9 3区 化学 Pub Date : 2023-11-18 DOI: 10.1007/s10698-023-09487-6
Michèle Indira Friend
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引用次数: 0
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Foundations of Chemistry
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