Reactive crystallization in supercritical water.

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The objective of our work was to examine supercritical water as a reaction solvent. We made both molecular simulations and experimental measurements in our studies. For the simulations, we used SPC model that was modified to have flexibility and to have cHarge located at the center of mass. We grafted a new intramolecular potential function to give the model applicability at high temperature. The new model could provide superior predictions of IR-spectra, pressure-volume-temperature, relations, saturation conditions, self diffusion coefficients, and other properties compared with current literature models for water. We also examined the dielectric behavior experimentally and theoretically. For the experiments, a new cell was constructed and used to study the behavior of hydrogen bonds as temperature and concentration of the system was varied up to about 373K.Alcohols were used as the solutes. We found that there were several regions of hydrogen bonding but that there was a continuous change in the time constants, in contrary to that reported in the literature. The three regions disappeared as the temperature was elevated indicating a weakening of the hydrogen bonding. However, simulation shows that hydrogen bonding still exists since bifurcated structure was found.