Abstract
Computer simulations of geochemical reactions are beginning to enable experimentalists to explore processes which are difficult or impossible to reproduce in the laboratory because of either their kinetics or the physical conditions involved. In some cases, it has even been claimed that the calculated data are more reliable than available experimental results (Lie and Clementi, 1986), and in the case of H2O, such a claim was vindicated by subsequent better experimental data (Soper and Phillips, 1986). The widespread availability of mini-super-computers has made such calculations tractable in most laboratories, and since their first applications to geochemistry in the mid-1970s (Woodcock et al., 1976; Matsui et al., 1981; Angell et al., 1982), very rapid progress has been made. Recent reviews of applications to silicate minerals (Parker and Price, 1990) and diffusion in silicate melts (Kubicki and Lasaga, 1990) have appeared and give good summaries of these areas. It is predictable that such calculations will become increasingly important to experimentalists over the next few years as a prelude to designing new experiments or to help pinpoint crucial experiments in difficult areas so that a good understanding of simulation techniques and their basic assumptions will be essential.
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Fraser, D.G., Refson, K. (1992). Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures. In: Saxena, S.K. (eds) Thermodynamic Data. Advances in Physical Geochemistry, vol 10. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-2842-4_2
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