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Ab initio reactivity of Earth’s materials
La Rivista del Nuovo Cimento ( IF 5.9 ) Pub Date : 2018-04-10 , DOI: 10.1393/ncr/i2018-10146-x
G. Ottonello

Recent impressive improvements in the application of Quantum Mechanics, coupled with a significant increase in both speed and storage capabilities of modern computers, allow to depict the energy and reactive properties of chemically complex materials through first principles and to discard the dogmatic assumption that Natural Complexity cannot be reproduced by a strict application of theory. In the following I will try to convey methods and procedures aimed at obtaining sound thermodynamic and thermo-physical data for Earth’s materials under various aggregation states. In doing this I will partly use my own production as reference and I will have to introduce concepts that may appear obvious or even obsolete to experienced readers. My prearranged apologies. The emphasis will focus on the practical aspects of the various procedures, with a few hints on the underlying concepts.

中文翻译:

地球材料的从头开始反应

量子力学在应用方面的近期令人印象深刻的改进,以及现代计算机的速度和存储能力的显着提高,允许通过第一原理描述化学复杂材料的能量和反应特性,并摒弃了自然复杂性无法满足的教条性假设通过严格的理论复制。在下文中,我将尝试传达旨在获取各种聚集状态下地球材料的合理热力学和热物理数据的方法和过程。在此过程中,我将部分使用自己的作品作为参考,并且我将不得不介绍一些对有经验的读者来说可能是显而易见的甚至过时的概念。我预先安排的道歉。重点将放在各种程序的实践方面,
更新日期:2018-04-10
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