Simulations science media

The field of applications of molecular quantum dynamics covers broad areas of science not only in chemistry but also in physics and biology. Historically, due to the fact that the full quantum-mechanical simulation of molecular processes is limited to small systems, molecular quantum dynamics has given rise mainly to important applications of astrophysical and atmospheric relevance. In the interstellar medium or the Earth atmosphere, molecules are generally in the gas phase. Since many accurate spectroscopic data are available, these media have provided various prototype systems to study quantum effects in molecules and to calibrate the theoretical methods used to simulate these effects. In this context, it is not surprising that much theoretical effort is still directed toward modeling the full quantum-mechanical treatment of small molecules. Among others, one can cite the studies of the spectroscopy of water [159-161], and of the spectroscopy, photodissociation. 

Computer simulations with an interactive chemistry GCM have been performed at T63 resolution (1.8° latitude and longitude). The chemistry GCM has been described by G.J. Roelofs and J. Lelieveld [Tellus 49B, 38 (1997)] and E. Roecknta- et aL [Journal of Climate, 12 3004 (1997)]. To represent actual meteorology, we assim-ilated analyses from the European Centre for Medium-Range Weather Forecasts (ECMWF), as described by A,T.J. de Laat et al. (35). The T63 resolution model version has been evaluated by A,S. Kentarchos, G.J. Roelofs, and J. Lelieveld Journal of the Atmospheric Sciences, SI 2824 (2000)]. The chemistry scheme includes a representation of higher hydrocarbons as described by G.J. Roelofs and J. Lelieveld Journal of Geophysical Research, 105 22697 (2000)]. 

Hui, P., Zhang, X., Markworth, A. Stroud, D. (1999). Thermal conductivity of graded composites Numerical simulations and an effective medium approximation. Journal of Materials Science, Vol. 34, No. 22,pp. 5497-5503. 

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