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From molecular beam technologies to virtual experiments and communities
Rendiconti Lincei. Scienze Fisiche e Naturali ( IF 1.810 ) Pub Date : 2023-11-25 , DOI: 10.1007/s12210-023-01203-y
Antonio Laganà

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.



中文翻译:

从分子束技术到虚拟实验和社区

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成果,这得益于理论和特别是计算方面的进步,其中包括:(1)SIMBEX(分子束实验模拟)程序的设计和实现并行和分布式计算机旨在合理化所研究系统在从头计算分子相互作用上的动态行为;(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(如科学技术合作中的元化学和网格化学社区) (COST) 旨在加强高效平台上的协同和合作工作的举措;(3) 参与意大利和欧洲电网基础设施举措的管理;(4) 在内部开发分子开放科学支持的云服务欧洲开放科学云 (EOSC)。利用上述合作努力,重要的开放科学举措已经实施。本文阐述了使用可再生能源和产消者(生产者–)从 CO 2生产甲烷的原型模型装置。最后,提出建立高中教育学院网络化本地服务的建议。

更新日期:2023-11-25
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