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

Johannes Kästner and Eckhart Arnold
previousupTable of Contents
1 Introduction
2 Similarities and Differences between Simulations and Experiments
3 Case Study: Simulation of H-2-Formation in Outer Space
4 Summary and Conclusions
Bibliography

Bibliography

  1. (Alexander/Etal:2002) Alexander, Millard H., Gabriella Capecchi and Hans-Joachim Werner. 2002. “Theoretical Study of the Validity of the Born-Oppenheimer Approximation in the Cl + H HCl + H Reaction.” Science 296:7150-718.
  2. (Arnold:2008) Arnold, Eckhart. 2008. Explaining Altruism. A Simulation-Based Approach and its Limits. Heusenstamm: ontos Verlag.
  3. (Arnold:2013) Arnold, Eckhart. 2013. Simulations and Experiments. Do They Fuse? In Computer Simulations and the Changing Face of Scientific Experimentation, ed. Juan Duran and Eckhart Arnold. Cambridge Scholars Publishing p. preprint.
  4. (Barberousse et al.:2009) Barberousse, Anouk, Sara Franceschelli and Cyrile Imbert. 2009. “Computer simulations as experiments.” Synthese 169:557-574.
  5. (Cartwright:2009) Cartwright, Nancy. 2009. “If No Capacities Then No Credible Worlds. But Can Models Reveal Capacities?” Erkenntnis 70:45-58.
  6. (Casaux et al.:2008) Cazaux, S., P. Caselli, V. Cobut and J. Le Bourlot. 2008. “The role of carbon grains in the deuteration of .” Astron. Astrophys. 483:495-508.
  7. (Frigg/Reiss:2009) Frigg, Roman and Julian Reiss. 2009. “The philosophy of simulation: hot new issues or same old stew?” Synthese 169:593-613.
  8. (Goumans:2011) Goumans, T. P. M. 2011. Mon. Not. Roy. Astron. Soc. p. submitted.
  9. (Goumans/Kaestner:2010) Goumans, Theodorus P. M. and Johannes Kästner. 2010. “Hydrogen-Atom Tunneling Could Contribute to Formation in Space.” Angewandte Chemie, International Edition 49:7350-7352.
  10. (Guala:2002) Guala, Francesco. 2002. Models, simulations and experiments. In Model-Based Reasoning: Science, Technology, Values, ed. Lorenzo Magnani and Nancy Nersessian. Kluwer Acacdemic Publishers pp. 59-74.
  11. (Habart et al.:2004) Habart, E., F. Boulanger, L. Verstraete, C. M. Walmsley and G. P. des For^ets. 2004. “Some empirical estimates of the H formation rate in photon-dominated regions.” Astron. Astrophys. 414:531-544.
  12. (Hacking:1983) Hacking, Ian. 1983. Representing and Intervening: Introductory Topics in the Philosophy of Natural Science. Cambridge University Press.
  13. (Heath et al.:2009) Heath, Brian, Raymond Hill and Frank Ciarello. 2009. “A Survey of Agent-Based Modeling Practices (January 1998 to July 2008).” Journal of Artifical Societies and Social Simulation (JASSS) 12(4):9. jasss.soc.surrey.ac.uk/12/4/9.html
  14. (Hoh:64) Hohenberg, P. and W. Kohn. 1964. “Inhomogeneous electron gas.” Phys. Rev. 136:B864.
  15. (Hornekaer et al.:2006) Hornekaer, L., E. Rauls, Z. Sljivancanin, W. Xu, R. Otero, I. Stensgaard, E. Laegsgaard, B. Hammer and F. Besenbacher. 2006. “Clustering of chemisorbed atoms on the graphite (0001) surface due to preferential sticking.” Phys. Rev. Lett. 97:186102.
  16. (Hughes:1999) Hughes, R. I. G. 1999. The Ising model, computer simulation, and universal physics. In Models as Mediators. Perspectives on Natural and Social Science, ed. Mary S. Morgan and Margaret Morrison. Cambridge University Press chapter 5, pp. 97-145.
  17. (Humphreys:2004) Humphreys, Paul. 2004. Extending Ourselves. Computational Science, Empiricism and Scientific Method. Oxford University Press.
  18. (Humphreys:2009) Humphreys, Paul. 2009. “The Philosophical Novelty of Computer Simulations.” Synthese 169:615-626.
  19. (Jen:98) Jensen, F. 1998. Introduction to Computational Chemistry. Wiley, New York.
  20. (Morgan:2003) Morgan, Mary S. 2003. Experiments without Material Intervention. Model Experiments, Virtual Experiments, and virtually Experiments. In The Philosophy of Scientific Experimentation, ed. Hans Radder. University of Pittsburgh Press pp. 216-233.
  21. (Morrison:2009) Morrison, Margaret. 2009. “Models, measurement and computer simulation: the changing face of experimentation.” Philosophical Studies 143:33-57.
  22. (Parker:2009) Parker, Wendy S. 2009. “Does matter really matter? Computer simulations, experiments, and materiality.” Synthese 169:483-496.
  23. (Peschard:2011) Peschard, Isabelle. 2012 forthcomming. Is Simulation an Epistemic Substitute for Experimentation? In Simulations and Networks, ed. S. Vaienti. Paris: Hermann pp. 1-26 (online preprint). ipeschard.free.fr/Is_simulation_an_epistemic%20_substitute.pdf
  24. (Senn/Thiel:2009) Senn, Hans Martin and Walter Thiel. 2009. “QM/MM Methods for Biomolecular Systems.” Angewandte Chemie. International Edition 48:1198-1229.
  25. (Shapiro:2005) Shapiro, Ian. 2005. The Flight from Reality in the Human Sciences. Princeton and Oxford: Princeton University Press.
  26. (Tagesschau:2010/04/18) Tagesschau vom 18.4.2010: Nichts geht mehr - mindestens bis 20 Uhr. Sperrung des deutschen Luftraums verlängert. 2010. www.tagesschau.de/inland/luftraum116.html
  27. (Tak:99) Takatsuka, K., H. Ushiyama and A. Inoue-Ushiyama. 1999. “Tunneling paths in multi-dimensional semiclassical dynamics.” Phys. Rep. 322:347.
  28. (Vai:82) Vanshten, A. I., V. I. Zakharov, V. A. Novikov and M. A. Shifman. 1982. “ABC of instantons.” Sov. Phys. Usp. 25:195.
  29. (Wang/Etal:2008) Wang, Xingan, Wenrui Dong, Chunlei Xiao, Li Che, Zefeng Ren, Dongxu Dai, Xiuyan Wang, Piergiorgio Casavecchia, Xueming Yang, Bin Jiang, Daiqian Xie, Zhigang Sun, Soo-Y. Lee, Dong H. Zhang, Hans-Joachim Werner and Millard H. Alexander. 2008. “The Extent of Non–Born-Oppenheimer Coupling in the Reaction of Cl(P) with para-H.” Science 322:573-576.
  30. (Winsberg:2001) Winsberg, Eric. 2001. “Simulations, Models and Theories: Complex physical systems and their representations.” Philosophy of Science 68 (Proceedings):442-454. www.jstor.org/stable/3080964
  31. (Winsberg:2009) Winsberg, Eric. 2009. “A tale of two methods.” Synthese 169:575-592.
  32. (Winsberg:2010) Winsberg, Eric. 2010. Science in the Age of Computer Simulation. Chicago and London: The University of Chicago Press.
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