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

Johannes Kästner and Eckhart Arnold

Table of Contents

When can a Computer Simulation act as Substitute for an Experiment: Table of Contents

1 Introduction

2 Similarities and Differences between Simulations and Experiments
    2.1 Similarities of Simulations and Experiments
    2.2 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
        3.4.1 Abstractions
        3.4.2 Modeling Techniques
        3.4.3 Validation
    3.5 Experiment-likeness

4 Summary and Conclusions

Bibliography

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