Reactive crystallization in supercritical water.

我们工作的目的是检查超临界水作为反应溶剂。在我们的研究中，我们进行了分子模拟和实验测量。对于模拟，我们使用SPC模型，该模型被修改为具有灵活性并使电荷位于质心。我们嫁接了一个新的分子内势函数，使模型在高温下的适用性。新的模型可以提供上级的预测IR光谱，压力体积温度，关系，饱和条件，自扩散系数，和其他属性相比，目前的文献模型水。我们还研究了介电行为的实验和理论。在实验中，我们构造了一个新的电池，并使用它来研究氢键在温度和浓度变化时的行为，直到大约373K。我们发现，有几个区域的氢键，但有一个连续的时间常数的变化，在相反的文献报道。这三个区域随着温度的升高而消失，表明氢键的减弱。然而，模拟表明，氢键仍然存在，因为分叉结构被发现。

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.