从分子束技术到虚拟实验和社区

IF 2.1 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Rendiconti Lincei-Scienze Fisiche E Naturali Pub Date : 2023-11-25 DOI:10.1007/s12210-023-01203-y
Antonio Laganà
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引用次数: 0

摘要

在过去的50年里,交叉分子束实验在化学动力学方面取得了令人印象深刻的结果,这得益于理论和特别是计算方面的进步,其中包括:(1)在并行和分布式计算机上设计和实现了SIMBEX(模拟分子束实验)程序,旨在使所研究系统在从头计算分子相互作用时的动力学行为合理化;(2)建立理论和计算研究和教育网络(如量子反应散射和欧洲化学主题网络),组建虚拟研究社区(如科学与技术协作(COST)计划中的元化学和网格化学社区),利用高效的平台加强协同和合作工作;(3)参与意大利和欧洲电网基础设施倡议的管理;(4)在欧洲开放科学云(EOSC)中开发分子开放科学云服务。在上述合作努力的基础上,实施了重要的开放科学倡议。本论文说明了一个使用可再生能源从二氧化碳中生产甲烷的原型模型装置和一个提供在线化学能力测试的产消模型。最后,提出了建立网络化的高中教育学院本地服务的建议。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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From molecular beam technologies to virtual experiments and communities

In the last 50 years, the impressive results on chemical kinetics from crossed molecular beam experiments have been assisted by theoretical and particularly computational progress, among which are: (1) the design and implementation of the SIMBEX (SImulation of Molecular Beam EXperiments) procedure on parallel and distributed computers aimed at rationalizing the dynamical behavior of the investigated systems on the ab initio computed molecular interactions; (2) the establishing of theoretical and computational research and educational networks (like the Quantum Reactive Scattering and European Chemistry Thematic Network), the assembling of virtual research communities (like the meta- and the grid-chemistry ones within the Collaboration in Science and Technology (COST) initiatives to enhance synergic and cooperative work levering on highly productive platforms; (3) the participation in the management of both the Italian and the European grid infrastructures initiatives; (4) the development of molecular open science-enabled cloud services within the European Open Science Cloud (EOSC). Levering on the mentioned collaborative efforts, important open science initiatives have been implemented. The present paper illustrates a prototype model apparatus for the production of methane out of CO2 using renewable energy sources and a prosumer (producer–consumer) model for delivering online chemistry competence tests. Finally, a suggestion is made to establish networked local services of the academy for high school education.

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来源期刊
Rendiconti Lincei-Scienze Fisiche E Naturali
Rendiconti Lincei-Scienze Fisiche E Naturali MULTIDISCIPLINARY SCIENCES-
CiteScore
4.10
自引率
10.00%
发文量
70
审稿时长
>12 weeks
期刊介绍: Rendiconti is the interdisciplinary scientific journal of the Accademia dei Lincei, the Italian National Academy, situated in Rome, which publishes original articles in the fi elds of geosciences, envi ronmental sciences, and biological and biomedi cal sciences. Particular interest is accorded to papers dealing with modern trends in the natural sciences, with interdisciplinary relationships and with the roots and historical development of these disciplines.
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