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User story technique in scientific software product project: Measuring rock block displacement 科学软件产品项目中的用户故事技术:测量岩块位移
D. Bakun-Mazor, Moshe Davidian, S. Mark
User Story technique is a tool for writing requirements in a way of short and simple descriptions of the system’s features from the perspective of the user. This paper discusses and represent the adjust User Story technique for a conceptual verifier produced as part of scientific software development process. We will demonstrate this by using a user story technique in order to write requirements for a scientific software used to. In this paper we describe and demonstrate the use of the adjusted user story technique for software scientific product as expressed in the development of a measuring rock block displacement.User Story technique is a tool for writing requirements in a way of short and simple descriptions of the system’s features from the perspective of the user. This paper discusses and represent the adjust User Story technique for a conceptual verifier produced as part of scientific software development process. We will demonstrate this by using a user story technique in order to write requirements for a scientific software used to. In this paper we describe and demonstrate the use of the adjusted user story technique for software scientific product as expressed in the development of a measuring rock block displacement.
用户故事技术是一种工具,用于从用户的角度以一种简短而简单的方式描述系统的特性。本文讨论并描述了作为科学软件开发过程一部分的概念验证器的调整用户故事技术。我们将通过使用用户故事技术来演示这一点,以便为科学软件编写需求。在本文中,我们描述并演示了在一个测量岩块位移的开发过程中,调整用户故事技术在软件科学产品中的应用。用户故事技术是一种工具,用于从用户的角度以一种简短而简单的方式描述系统的特性。本文讨论并描述了作为科学软件开发过程一部分的概念验证器的调整用户故事技术。我们将通过使用用户故事技术来演示这一点,以便为科学软件编写需求。在本文中,我们描述并演示了在一个测量岩块位移的开发过程中,调整用户故事技术在软件科学产品中的应用。
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引用次数: 0
Climate change driven events and projects’ vulnerability as element of the EIA procedure – Application of the IAEA STE selection criteria 气候变化驱动的事件和项目的脆弱性作为环境影响评估程序的要素——国际原子能机构STE选择标准的应用
R. Urbaniak, D. Absalon
There is a clear cause-and-effect interaction at play between environment and the project itself that acts two-way, making the project’s suitable site selection of utmost importance. As general public becomes more and more aware of environmental issues that need to be addressed in the course of licensing procedures (Environmental Impact Assessment [EIA]) many aspects that can affect a planned development’s site suitability remain hidden from the public view and yet crucial as they can determine investment’s not only impact spatial boundaries but even its viability. Determination of a planned development’s location, therefore, should be preceded by detailed siting and environmental studies completing of which guarantee removal or at least occurrence probability reduction from a financial equation of significant uncertainties that could impact an investment at either the designing or operating stage. In the paper application of conventional energy sector methodologies as well as site selection criteria of the Safety Standards, International Atomic Energy Agency [IAEA] for nuclear installations as mutually complementing tools are being discussed with a special consideration given to climatic, geological and legislative issues.There is a clear cause-and-effect interaction at play between environment and the project itself that acts two-way, making the project’s suitable site selection of utmost importance. As general public becomes more and more aware of environmental issues that need to be addressed in the course of licensing procedures (Environmental Impact Assessment [EIA]) many aspects that can affect a planned development’s site suitability remain hidden from the public view and yet crucial as they can determine investment’s not only impact spatial boundaries but even its viability. Determination of a planned development’s location, therefore, should be preceded by detailed siting and environmental studies completing of which guarantee removal or at least occurrence probability reduction from a financial equation of significant uncertainties that could impact an investment at either the designing or operating stage. In the paper application of conventional energy sector methodologies as well as site selection criteria of t...
环境与项目本身之间存在着明显的因果关系,这种关系是双向的,因此项目的选址至关重要。随着公众越来越意识到在审批过程中需要解决的环境问题(环境影响评估[EIA]),许多可能影响规划发展的场地适宜性的方面仍然隐藏在公众视野之外,但它们却至关重要,因为它们不仅可以影响空间边界,甚至可以决定投资的可行性。因此,在确定计划发展的地点之前,应先完成详细的选址和环境研究,以保证在设计或运营阶段可能影响投资的重大不确定性的财务方程式中消除或至少减少发生概率。在文件中讨论了传统能源部门方法的应用以及国际原子能机构将核设施作为相互补充的工具的安全标准的选址标准,并特别考虑到气候、地质和立法问题。环境与项目本身之间存在着明显的因果关系,这种关系是双向的,因此项目的选址至关重要。随着公众越来越意识到在审批过程中需要解决的环境问题(环境影响评估[EIA]),许多可能影响规划发展的场地适宜性的方面仍然隐藏在公众视野之外,但它们却至关重要,因为它们不仅可以影响空间边界,甚至可以决定投资的可行性。因此,在确定计划发展的地点之前,应先完成详细的选址和环境研究,以保证在设计或运营阶段可能影响投资的重大不确定性的财务方程式中消除或至少减少发生概率。本文介绍了传统的能源部门方法的应用,以及t - t的选址标准。
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引用次数: 0
Taking care of health in a society focused on productivity and self-optimisation - Ethical values of the environment 在注重生产力和自我优化的社会中照顾健康——环境的伦理价值
D. Fobelová, M. Fobelová
The paper deals in one of the most important ethical values - health, care for health in a society which focuses on productivity and self-optimisation. Health is not only an invaluable value, but also a moral duty of a post-modern man. In this context, societies have at least two concepts of care for the health of an individual and population: it is the Michel Foucoult’s concept of biopower and the Ulrich Beck’s concept of risk society. Michel Foucoult perceives health as a technology of disciplined power. Within anatomic politics forming one of the aspects of biopower, Foucoult draws attention to the the creation of docile body as an object of clinical interest under massive assistance of all kinds of examination, testing, monitoring technologies in order to diagnose, create new therapeutic technologies or instruments. In the biopolitics - the other side of biopower - attention turns to the health of the nation, population and, thereby, e.g. to governmental healthcare programmes and social policy. According to M. Foucoult, the state should assume co-responsibility for the health of population and the individual. All of this in exchange for the individual’s loss of freedom to care for her own health alone. An opposite trend is represented by the concept of U. Beck of risk society in which author emphasises personal responsibility of the individual for her health without participation of the state. The progress of society goes hand in hand with technological, ecological, and social risks which affect every single individual without exception, these risks are egalitarian, democratic. Health thus becomes a project for the life of each one of us. If we want to accomplish this project, we have to combine it with prevention and, consequently, also with education. Such projects may also fully engage applied ethicists in such sub-disciplinary applied ethics as is social ethics (sports ethics, human rights ethics), or professional ethics (medical, teacher’s ethics, ethics of a public or state administration worker, etc.), or the ethics of science and technology, or media (advertising). Health has a human object - body that is the product of genes, i.e. of nature. However, culture pushes it towards perfection, productivity, capability. This dependence of body on culture may also have shady sides e.g. in the form of doping. We are living hyper-consumption times pushing humans not only to massive consumption e.g. of food and subsequent prevention of obesity and cardiovascular diseases, but also to heroic productivity that we aim for in order to touch perfection - simply, we want to be fit. Such behaviour and conduct focuses on attainment of happiness, good or quality life, satisfaction, and better future. This way, we are developing values which could serve as a background for building the ethical environment of a 21stcentury society. In order to institutionalise ethics in real life, the case study seems to be an appropriate method as a form of qualitative r
这篇论文涉及最重要的伦理价值之一——健康,在一个注重生产力和自我优化的社会中关心健康。健康不仅是一种无价之宝,更是后现代男人的一种道德责任。在这种背景下,社会至少有两个关心个人和人口健康的概念:米歇尔·福柯的生物权力概念和乌尔里希·贝克的风险社会概念。米歇尔·福柯认为健康是一种自律力量的技术。在构成生物权力的一个方面的解剖政治中,福柯关注的是在各种检查,测试,监测技术的大量帮助下,为了诊断,创造新的治疗技术或工具,将温顺的身体作为临床兴趣的对象的创造。在生物政治——生物权力的另一面——中,注意力转向国家、人口的健康,从而转向政府保健方案和社会政策等。根据福库的观点,国家应该对人口和个人的健康承担共同的责任。所有这一切都是为了换取个人失去独自照顾自己健康的自由。一个相反的趋势是由贝克的风险社会概念所代表的,作者强调个人对自己的健康负有个人责任,而不需要国家的参与。社会的进步伴随着技术、生态和社会风险,这些风险无一例外地影响着每一个人,这些风险是平等主义的、民主的。因此,健康成为我们每个人生命的一项工程。如果我们想完成这个项目,我们必须把它与预防结合起来,因此也要与教育结合起来。这些项目也可以让应用伦理学家充分参与到诸如社会伦理学(体育伦理学、人权伦理学)、职业伦理学(医学伦理学、教师伦理学、公共或国家行政工作者伦理学等)、科学技术伦理学或媒体伦理学(广告)等子学科的应用伦理学中。健康有一个人体,它是基因的产物,即自然的产物。然而,文化将其推向完美、生产力和能力。身体对文化的依赖也可能有不好的一面,例如以兴奋剂的形式。我们生活在一个过度消费的时代,这不仅推动着人类大量消费,比如食物,以及随之而来的肥胖和心血管疾病的预防,而且还推动着我们为了达到完美而追求的英雄生产力——简单地说,我们想要健康。这样的行为和行为侧重于获得幸福,良好或高质量的生活,满意度和更美好的未来。通过这种方式,我们正在发展的价值观可以作为建立21世纪社会道德环境的背景。为了使现实生活中的伦理制度化,案例研究似乎是一种适当的方法,作为一种影响教育和培训的定性研究形式。伦理学案例研究的一个重要目标是提高伦理敏感性,当然,通过有道德理由的替代方案来解决道德困境的技能。这种思考的基础应该从一些普遍认可的伦理方法(规范伦理理论)中得到平衡(连贯)的思考。这种方法被应用于表示健康和环境之间联系的重要性。这篇论文涉及最重要的伦理价值之一——健康,在一个注重生产力和自我优化的社会中关心健康。健康不仅是一种无价之宝,更是后现代男人的一种道德责任。在这种背景下,社会至少有两个关心个人和人口健康的概念:米歇尔·福柯的生物权力概念和乌尔里希·贝克的风险社会概念。米歇尔·福柯认为健康是一种自律力量的技术。在构成生物权力的一个方面的解剖政治中,福柯关注的是在各种检查,测试,监测技术的大量帮助下,为了诊断,创造新的治疗技术或工具,将温顺的身体作为临床兴趣的对象的创造。在生物政治——生物权力的另一面——中,注意力转向国家、人口的健康,从而转向政府保健方案和社会政策等。协议……
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引用次数: 0
Experimental and numerical analysis of the effectiveness of FRCM strengthening on a parabolic tuff barrel vault 抛物凝灰岩筒状拱顶加固效果的试验与数值分析
J. Scacco, G. Milani, Martino Bove, Anna Castellano, A. Fraddosio, M. Piccioni
An experimental and numerical analysis of a tuff barrel vault is here proposed. The work focused on the structural behavior of a vault built in accordance with the traditional buildings of Apulia region. At first, the response of the unreinforced vault was explored under the imposition of a vertical settlement of the abutment. Afterwards, the system has been reinforced at the extrados by means of a Basalt FRCM, in order to define the capacity of the reinforced structure when subjected to an asymmetrical load condition. As the latter experimental stage is still in progress, advanced numerical simulations through Abaqus were carried out in order to reproduce the settlement step and to predict a reliable peak load that may be experienced by the reinforced vault. An heterogeneous micro modeling approach was defined, applying the Concrete Damage Plasticity model to the cementitious matrix and in the mortar joints. The tuff vouissors were assumed as purely elastic, whereas the fibers were modeled with an elastic-brittle behavior.An experimental and numerical analysis of a tuff barrel vault is here proposed. The work focused on the structural behavior of a vault built in accordance with the traditional buildings of Apulia region. At first, the response of the unreinforced vault was explored under the imposition of a vertical settlement of the abutment. Afterwards, the system has been reinforced at the extrados by means of a Basalt FRCM, in order to define the capacity of the reinforced structure when subjected to an asymmetrical load condition. As the latter experimental stage is still in progress, advanced numerical simulations through Abaqus were carried out in order to reproduce the settlement step and to predict a reliable peak load that may be experienced by the reinforced vault. An heterogeneous micro modeling approach was defined, applying the Concrete Damage Plasticity model to the cementitious matrix and in the mortar joints. The tuff vouissors were assumed as purely elastic, whereas the fibers were modeled with an elasti...
本文对凝灰岩筒状拱顶进行了实验和数值分析。这项工作的重点是按照阿普利亚地区的传统建筑建造的拱顶的结构行为。首先,在桥台垂直沉降的作用下,探讨了无加固拱顶的响应。然后,通过玄武岩FRCM对系统进行了额外的加固,以确定在不对称荷载条件下加固结构的能力。由于后一阶段的试验仍在进行中,为了再现沉降步骤并预测加固拱顶可能经历的可靠峰值荷载,通过Abaqus进行了先进的数值模拟。定义了一种非均质细观建模方法,将混凝土损伤塑性模型应用于胶凝基质和砂浆缝中。凝灰岩质被认为是纯弹性的,而纤维则是弹性脆性的。本文对凝灰岩筒状拱顶进行了实验和数值分析。这项工作的重点是按照阿普利亚地区的传统建筑建造的拱顶的结构行为。首先,在桥台垂直沉降的作用下,探讨了无加固拱顶的响应。然后,通过玄武岩FRCM对系统进行了额外的加固,以确定在不对称荷载条件下加固结构的能力。由于后一阶段的试验仍在进行中,为了再现沉降步骤并预测加固拱顶可能经历的可靠峰值荷载,通过Abaqus进行了先进的数值模拟。定义了一种非均质细观建模方法,将混凝土损伤塑性模型应用于胶凝基质和砂浆缝中。凝灰岩质被认为是纯弹性的,而纤维则被认为是弹性的。
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引用次数: 7
Symbolic-numeric implementation of the four potential method for calculating normal modes of square electromagnetic waveguide with rectangular insert 矩形插片方形电磁波导法模计算的四势法的符号-数值实现
A. Tiutiunnik, M. Malykh
In this paper, the Maple computer algebra system is used to construct a symbolic-numeric implementation of the method for calculating normal modes of square closed waveguides in a vector formulation. The method earlier proposed by Malykh et al. [M.D. Malykh, L.A. Sevastianov, A.A. Tiutiunnik, N.E. Nikolaev. On the representation of electromagnetic fields in closed waveguides using four scalar potentials // Journal of Electromagnetic Waves and Applications, 32 (7), 886-898 (2018)] will be referred to as the method of four potentials. The Maple system is used at all stages of treating the system of differential equations for four potentials: the generation of the Galerkin basis, the substitution of approximate solution into the system under study, the formulation of a computational problem, and its approximate solution.The paper presents the results of the verification method.In this paper, the Maple computer algebra system is used to construct a symbolic-numeric implementation of the method for calculating normal modes of square closed waveguides in a vector formulation. The method earlier proposed by Malykh et al. [M.D. Malykh, L.A. Sevastianov, A.A. Tiutiunnik, N.E. Nikolaev. On the representation of electromagnetic fields in closed waveguides using four scalar potentials // Journal of Electromagnetic Waves and Applications, 32 (7), 886-898 (2018)] will be referred to as the method of four potentials. The Maple system is used at all stages of treating the system of differential equations for four potentials: the generation of the Galerkin basis, the substitution of approximate solution into the system under study, the formulation of a computational problem, and its approximate solution.The paper presents the results of the verification method.
本文利用Maple计算机代数系统构建了一个矢量公式中方形闭合波导法模计算方法的符号-数值实现。Malykh等人[医学博士]早先提出的方法Malykh, L.A. Sevastianov, A.A. Tiutiunnik, N.E. Nikolaev。关于用四个标量势表示闭合波导中的电磁场[//电磁波与应用学报,32(7),886-898(2018)]将被称为四势法。Maple系统用于处理四个势的微分方程系统的所有阶段:伽辽金基的生成,将近似解代入所研究的系统,计算问题的公式及其近似解。本文给出了验证方法的结果。本文利用Maple计算机代数系统构建了一个矢量公式中方形闭合波导法模计算方法的符号-数值实现。Malykh等人[医学博士]早先提出的方法Malykh, L.A. Sevastianov, A.A. Tiutiunnik, N.E. Nikolaev。关于用四个标量势表示闭合波导中的电磁场[//电磁波与应用学报,32(7),886-898(2018)]将被称为四势法。Maple系统用于处理四个势的微分方程系统的所有阶段:伽辽金基的生成,将近似解代入所研究的系统,计算问题的公式及其近似解。本文给出了验证方法的结果。
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引用次数: 0
The role of urban and social factors in the accessibility of urban areas for people with motor and visual disabilities 城市和社会因素在城市地区运动和视觉障碍者无障碍环境中的作用
I. Mrak, T. Campisi, G. Tesoriere, A. Canale, Margareta Cindrić
The accessibility of urban areas and pedestrian networks is closely linked to the ease with which people can move in their environment. This depend on environmental factors, and can be divided into physical or social factors. An optimal integrated analysis of accessibility requires the analysis of both types of factors, social and physical. The research is based on preliminary research in which the persons with disabilities are asked to comment on problems and elements of accessibility in public space. Based on the answers, the survey was formed about the problems and solutions for accessibility in opens spaces of pedestrian traffic. The survey was oriented to persons with mobility and visual disability and aims to highlight the criticalities and benefits produced by three different urban spaces, such as parking lots, streets and squares and also to grade the perceived importance of various problems and solutions by persons with disabilities (motor and visual).The accessibility of urban areas and pedestrian networks is closely linked to the ease with which people can move in their environment. This depend on environmental factors, and can be divided into physical or social factors. An optimal integrated analysis of accessibility requires the analysis of both types of factors, social and physical. The research is based on preliminary research in which the persons with disabilities are asked to comment on problems and elements of accessibility in public space. Based on the answers, the survey was formed about the problems and solutions for accessibility in opens spaces of pedestrian traffic. The survey was oriented to persons with mobility and visual disability and aims to highlight the criticalities and benefits produced by three different urban spaces, such as parking lots, streets and squares and also to grade the perceived importance of various problems and solutions by persons with disabilities (motor and visual).
城市地区和步行网络的可达性与人们在其环境中移动的便利性密切相关。这取决于环境因素,并可分为物理或社会因素。可达性的最佳综合分析需要分析两种类型的因素,社会和物理。本研究是在初步研究的基础上进行的,在初步研究中,残疾人被要求对公共空间无障碍的问题和要素发表评论。在此基础上,形成了关于行人交通开放空间可达性存在的问题及解决方案的调查。该调查以行动不便和视力残疾人士为对象,旨在强调停车场、街道和广场等三种不同城市空间所产生的重要性和益处,并对残疾人(运动和视力)所认识到的各种问题和解决方案的重要性进行评分。城市地区和步行网络的可达性与人们在其环境中移动的便利性密切相关。这取决于环境因素,并可分为物理或社会因素。可达性的最佳综合分析需要分析两种类型的因素,社会和物理。本研究是在初步研究的基础上进行的,在初步研究中,残疾人被要求对公共空间无障碍的问题和要素发表评论。在此基础上,形成了关于行人交通开放空间可达性存在的问题及解决方案的调查。该调查以行动不便和视力残疾人士为对象,旨在强调停车场、街道和广场等三种不同城市空间所产生的重要性和益处,并对残疾人(运动和视力)所认识到的各种问题和解决方案的重要性进行评分。
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引用次数: 20
Structural analysis of network transactions between economical agents of a municipality 城市经济主体间网络交易的结构分析
A. Panachev, D. Berg, M. Medvedeva, A. Kolomytseva
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引用次数: 3
Calculation of the social laziness syndrome level indicators in the game of top-level sport teams 高水平运动队比赛中社会懒惰综合症水平指标的计算
A. Polozov, M. Kraev, I. Kovyazina, A. V. Rolis, A. Medvedev
{"title":"Calculation of the social laziness syndrome level indicators in the game of top-level sport teams","authors":"A. Polozov, M. Kraev, I. Kovyazina, A. V. Rolis, A. Medvedev","doi":"10.1063/1.5137954","DOIUrl":"https://doi.org/10.1063/1.5137954","url":null,"abstract":"","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84908658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Energy performance of the building envelopes provided with interior plasters with moisture buffering effect 建筑围护结构的能源性能提供了内部抹灰的湿缓冲效果
J. Kočí, J. Maděra, J. Fořt
In this paper, three different plasters are investigated in order to study their effect on whole building envelope energy performance. As the studied plaster contain various amount of super absorbent polymers, they are primarily intended to control relative humidity levels in both building envelopes and interior environments. However, influencing moisture levels in the envelopes will have certain impact on energy performance as well. In order to investigate that effect, the material parameters of all studied plasters were determined and then, series of computational simulations was carried out. The results showed, that even a thin layer of interior plaster may have significant impact on overall building envelope performance. The studied plaster contributed to the reduction of energy consumption from 4 to 6 %.In this paper, three different plasters are investigated in order to study their effect on whole building envelope energy performance. As the studied plaster contain various amount of super absorbent polymers, they are primarily intended to control relative humidity levels in both building envelopes and interior environments. However, influencing moisture levels in the envelopes will have certain impact on energy performance as well. In order to investigate that effect, the material parameters of all studied plasters were determined and then, series of computational simulations was carried out. The results showed, that even a thin layer of interior plaster may have significant impact on overall building envelope performance. The studied plaster contributed to the reduction of energy consumption from 4 to 6 %.
本文研究了三种不同的抹灰材料对建筑围护结构整体节能性能的影响。由于所研究的石膏含有不同数量的高吸水性聚合物,它们主要用于控制建筑围护结构和内部环境的相对湿度水平。然而,影响信封中的水分水平也会对能源性能产生一定的影响。为了研究这种影响,确定了所有研究石膏的材料参数,然后进行了一系列的计算模拟。结果表明,即使是一层薄薄的内抹灰也会对建筑围护结构的整体性能产生显著影响。所研究的石膏有助于将能耗降低4%至6%。本文研究了三种不同的抹灰材料对建筑围护结构整体节能性能的影响。由于所研究的石膏含有不同数量的高吸水性聚合物,它们主要用于控制建筑围护结构和内部环境的相对湿度水平。然而,影响信封中的水分水平也会对能源性能产生一定的影响。为了研究这种影响,确定了所有研究石膏的材料参数,然后进行了一系列的计算模拟。结果表明,即使是一层薄薄的内抹灰也会对建筑围护结构的整体性能产生显著影响。所研究的石膏有助于将能耗降低4%至6%。
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引用次数: 0
Structures of stable oxide cluster ions of first-row late transition metals: An ion mobility-mass spectrometric study 第一排晚期过渡金属的稳定氧化物簇离子结构:离子迁移率-质谱研究
F. Misaizu, M. Latif, Jenna W. J. Wu, R. Moriyama, M. Nakano, K. Koyasu, K. Ohshimo
Ion mobility mass spectrometry has been applied to unveil stable compositions and geometrical structures of oxide cluster ions of first-row late transition metals such as Fe, Co, Ni, Cu, and Zn. Geometrical structures were assigned by comparison of collision cross sections obtained by this experiment with those calculated for the structures predicted by quantum chemical calculations. Mass spectra of stable compositions of the metal oxide cluster ions resulting from collision-induced-dissociation in the ion drift cell have also been obtained. Oxides of the late transition metals except for Cu were found to have common stable compositions with the same numbers of metal and oxygen atoms, (FeO)n+, (CoO)n+, (NiO)n+, and (ZnO)n+, in addition to oxygen-rich FenOn+1+ ions or oxygen-deficient ConOn−1+, NinOn−1+, and ZnnOn−1+ ions for n up to ≈10. As for the copper oxide clusters, CunOm+ ions with n:m ≈ 2:1 were predominant in the mass spectrum. For the stable ions, structural transitions were commonly observed from two-dimensional (2D) cyclic or sheet structures to three-dimensional (3D) compact structures at around the size n smaller than 8. Both types of isomers coexist at n = 6-8 for (FeO)n+ and (ZnO)n+, and at n = 5 for (NiO)n+, whereas 3D structures were clearly observed from n = 6 for (CoO)n+. These structural transitions were characteristic for the oxide cluster ions of the late transition metals, in marked contrast to those of early transition metals.Ion mobility mass spectrometry has been applied to unveil stable compositions and geometrical structures of oxide cluster ions of first-row late transition metals such as Fe, Co, Ni, Cu, and Zn. Geometrical structures were assigned by comparison of collision cross sections obtained by this experiment with those calculated for the structures predicted by quantum chemical calculations. Mass spectra of stable compositions of the metal oxide cluster ions resulting from collision-induced-dissociation in the ion drift cell have also been obtained. Oxides of the late transition metals except for Cu were found to have common stable compositions with the same numbers of metal and oxygen atoms, (FeO)n+, (CoO)n+, (NiO)n+, and (ZnO)n+, in addition to oxygen-rich FenOn+1+ ions or oxygen-deficient ConOn−1+, NinOn−1+, and ZnnOn−1+ ions for n up to ≈10. As for the copper oxide clusters, CunOm+ ions with n:m ≈ 2:1 were predominant in the mass spectrum. For the stable ions, structural transitions were commonly observed fro...
离子迁移率质谱已被应用于揭示第一排晚期过渡金属如Fe、Co、Ni、Cu和Zn的氧化物簇离子的稳定组成和几何结构。将实验得到的碰撞截面与量子化学计算预测的结构进行比较,确定了几何结构。本文还获得了离子漂移池中碰撞离解产生的金属氧化物簇离子稳定组成的质谱。除Cu外,后期过渡金属的氧化物具有相同数量的金属和氧原子的共同稳定组成,(FeO)n+, (CoO)n+, (NiO)n+和(ZnO)n+,除了富氧的FenOn+1+离子或缺氧的ConOn−1+,NinOn−1+和ZnnOn−1+离子,n高达≈10。对于氧化铜簇,质谱中以n:m≈2:1的CunOm+离子为主。对于稳定离子,通常观察到从二维(2D)环状或片状结构到三维(3D)致密结构的结构转变,其尺寸n小于8。(FeO)n+和(ZnO)n+在n = 6-8处共存,(NiO)n+在n = 5处共存,而(CoO)n+在n = 6处清晰地观察到三维结构。这些结构转变是晚期过渡金属的氧化簇离子的特征,与早期过渡金属形成鲜明对比。离子迁移率质谱已被应用于揭示第一排晚期过渡金属如Fe、Co、Ni、Cu和Zn的氧化物簇离子的稳定组成和几何结构。将实验得到的碰撞截面与量子化学计算预测的结构进行比较,确定了几何结构。本文还获得了离子漂移池中碰撞离解产生的金属氧化物簇离子稳定组成的质谱。除Cu外,后期过渡金属的氧化物具有相同数量的金属和氧原子的共同稳定组成,(FeO)n+, (CoO)n+, (NiO)n+和(ZnO)n+,除了富氧的FenOn+1+离子或缺氧的ConOn−1+,NinOn−1+和ZnnOn−1+离子,n高达≈10。对于氧化铜簇,质谱中以n:m≈2:1的CunOm+离子为主。对于稳定离子,结构转变通常从…
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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)
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