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Diffusion, Atomic Ordering, and Mass Transport pp 1–50Cite as

Molecular Dynamics and Diffusion in Silicate Melts

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Part of the book series: Advances in Physical Geochemistry ((PHYSICAL GEOCHE,volume 8))

Abstract

The molecular dynamics (MD) computer simulation technique is a simple, flexible, and powerful method for studying the statistical mechanics of complex many-body systems. Computer “experiments” using MD give a detailed picture of atomic movements with time. Molecular dynamics techniques expand the application of the theory of statistical mechanics beyond the use of analytic solutions for simple systems. The computational power in today’s computers enables scientists utilizing MD techniques to both capitalize on this theory with MD and further catalyze theoretical developments. The data obtained in an MD simulation allow the investigator to probe the subtle relationships between the atomic motion and the observable thermodynamic, structural, and kinetic properties. The ability to predict particle trajectories through time is what sets MD apart from all other approaches to the study of transport phenomena.

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  1. J. D. Kubicki
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  2. A. C. Lasaga
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Editors and Affiliations

  1. Department of Geosciences, University of Arizona, 85721, Tucson, AZ, USA

    J. Ganguly

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Kubicki, J.D., Lasaga, A.C. (1991). Molecular Dynamics and Diffusion in Silicate Melts. In: Ganguly, J. (eds) Diffusion, Atomic Ordering, and Mass Transport. Advances in Physical Geochemistry, vol 8. Springer, New York, NY. https://doi.org/10.1007/978-1-4613-9019-0_1

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