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着陆区——化学中模型转移的基础。

The landing zone - Ground for model transfer in chemistry.

作者信息

Price Justin

机构信息

University of South Carolina, Philosophy Department, James F. Byrnes Building, Columbia, SC, 29201, USA.

出版信息

Stud Hist Philos Sci. 2019 Oct;77:21-28. doi: 10.1016/j.shpsa.2018.06.010. Epub 2018 Jun 29.

Abstract

This essay proposes a new notion - the landing zone - in order to identify conceptual features that allow modelers to transfer mathematical tools across disciplinary borders. This discussion refers to the transferable models as 'templates'. Templates are functions, equations, or computational methods that are capable of being generalized from a particular subject matter. There are formal and conceptual prerequisites for the transfer of a template to a new domain. A landing zone is an ontology that contributes to the satisfaction of these conditions for successful transfer. This paper presents a case study on a model in chemistry - the Quantum Theory of Atoms in Molecules (QTAIM) - that makes use of transferred templates from physics - the virial theorem and the wave function. The landing zone in this case is a new ontological notion, that of the topological atom, which prepares ground for the use of the virial theorem and the wave function in chemistry. The virial theorem requires that there exists in-principle stability to the system that it represents, and the wave function requires transformation in its representation that is justified. The ontology of QTAIM - the landing zone for these templates - grounds the scientific use of these templates in the context of chemistry.

摘要

本文提出了一个新的概念——着陆区,以识别那些能让建模者跨越学科界限转移数学工具的概念特征。本讨论将可转移模型称为“模板”。模板是能够从特定主题中进行概括的函数、方程或计算方法。将模板转移到新领域存在形式和概念上的先决条件。着陆区是一种本体论,有助于满足这些成功转移的条件。本文展示了一个化学模型——分子中原子的量子理论(QTAIM)——的案例研究,该模型利用了从物理学转移而来的模板——维里定理和波函数。在这个案例中,着陆区是一个新的本体论概念,即拓扑原子的概念,它为在化学中使用维里定理和波函数奠定了基础。维里定理要求它所代表的系统原则上存在稳定性,并且波函数要求其表示形式的变换是合理的。QTAIM的本体论——这些模板的着陆区——为这些模板在化学背景下的科学应用提供了依据。

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