When can a Computer Simulation act as Substitute for an Experiment? A Case-Study from Chemisty

Johannes Kästner and Eckhart Arnold

1 Introduction
2 Similarities and Differences between Simulations and Experiments
3 Case Study: Simulation of H-2-Formation in Outer Space
    3.1 Introductory Remarks on Simulations in Chemistry
    3.2 The Role of Quantum Mechanics as Comprehensive Background Theory
    3.3 The Motivation for Simulating the H-2-Formation in Outer Space
    3.4 Modeling Techniques and their Credentials
    3.5 Experiment-likeness
4 Summary and Conclusions

3 Case Study: Simulation of H-2-Formation in Outer Space

We examine the question under what preconditions a simulation can serve as a substitute for an experiment with the example of a recently published simulation of -enrichment in outer space by Goumans/Kaestner (2010). This example was chosen, because it fits quite well with the idea of an “experiment-surrogate”. Also, it is simple enough to highlight the epistemologically important aspects. At the same time it is a case study from real science and not merely a stylized example for didactic purposes.

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