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Nucleation theory using equations of state.

机译:使用状态方程的成核理论。

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Various equations of state (EOS) have been used with the most general Gibbsian form (P-form) of classical nucleation theory ( CNT) to see if any improvement could be realized in predicted rates for vapor-to-liquid nucleation. The standard or S-form of CNT relies on the assumption of an incompressible liquid droplet. With the use of realistic EOSs, this assumption is no longer needed. The P-form results for water and heavy water were made using the highly accurate IAPWS-95 EOS and the CREOS. The P-form successfully predicted the temperature (T) supersaturation (S ) dependence of the nucleation rate, although the absolute value was in error by roughly a factor of 100. The results for methanol and ethanol using a less accurate CPHB EOS showed little improvement over the S-form results.; Gradient theory (GT), a form of density functional theory (DFT), was applied to water and alcohols using the CPHB EOS. The water results showed an improved T dependence, but the S dependence was slightly poorer compared to the S-form of CNT. The methanol and ethanol results were improved by several orders of magnitude in the predicted rates. GT and P-form CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water.; The P-form of binary nucleation theory was studied for a fictitious water-ethanol system whose properties were generated from DFT and a mean-field EOS for a hard sphere Yukawa fluid. The P-form was not successful in removing the unphysical behavior predicted by binary CNT in its simplest form. The DFT results were greatly superior to all forms of classical theory.
机译:各种状态方程(EOS)已与经典成核理论(CNT)的最通用的吉布斯形式(P-form)一起使用,以查看在气液成核的预测速率上是否可以实现任何改进。 CNT的标准形式或S形式取决于不可压缩液滴的假设。通过使用实际的EOS,不再需要此假设。使用高度精确的IAPWS-95 EOS和CREOS可以得出水和重水的P形结果。 P形成功预测了成核速率对温度(T)和过饱和度(S)的依赖性,尽管绝对值的误差大约为100。甲醇和乙醇的结果使用不太精确的CPHB EOS几乎没有改善超过S形结果。梯度理论(GT)是密度泛函理论(DFT)的一种形式,它使用CPHB EOS应用于水和酒精。水的结果显示改善了对T的依赖性,但是与CNT的S形式相比,对S的依赖性稍差。甲醇和乙醇的结果以预计的速度提高了几个数量级。还发现GT和P型CNT与TIP4P水的单一高T分子动力学速率非常吻合。研究了一种虚拟水-乙醇系统的二元成核理论的P形式,该系统的特性是通过DFT和硬球汤河流体的平均场EOS生成的。 P型无法成功消除最简单形式的二元CNT预测的非物理行为。 DFT的结果大大优于所有形式的古典理论。

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