NUCLEATION AND METASTABILITY IN THECO2SYSTEM

Dieter W. Heermann, Ting Wang and Wei- der Lee
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Dieter W. Heermann: Institut für Theoretische Physik, Universität Heidelberg, Philosophenweg 19, Heidelberg D-69120, Germany;
Ting Wang: Institut für Theoretische Physik, Universität Heidelberg, Philosophenweg 19, Heidelberg D-69120, Germany;
Wei- der Lee: Institut für Theoretische Physik, Universität Heidelberg, Philosophenweg 19, Heidelberg D-69120, Germany;

International Journal of Modern Physics C (IJMPC), 2003, vol. 14, issue 01, 81-94

Abstract: We have investigated metastability and nucleation in theCO2system. To facilitate comparison with experiment and analytical theories, we have also calculated the coexistence curve. The metastability properties were computed using three methods to calculate the compressibility: droplet distribution, density fluctuations, and structure factor. These provide three measures for the time-dependent compressibility. If the compressibility showed a window in which it was quasi time-independent, for the observation period we categorized the quench to lead into a metastable state. Our fully atomistic simulation shows that the metastable region is extremely small. Already, very shallow quenches into the two-phase region have given rise to nonclassical behavior. The calculated pseudo spinodal is located far from the mean field expectation.

Keywords: First order phase transition; nucleation; spinodal; CO2; molecular dynamics simulation (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1142/S0129183103004231

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