• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Can existing models qualitatively describe the mixing behaviorof acetone with water?
【24h】

Can existing models qualitatively describe the mixing behaviorof acetone with water?

机译：现有模型能否定性地描述丙酮与水的混合行为？

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The Helmholtz free energy of neat water, neat acetone, and acetone-water mixtures of variouscompositions covering the acetone mole fraction range of 0.02-0:26 is calculated at 300 K bycomputer simulation using the method of thermodynamic integration. In the calculations themixtures of Kirkwood–Buff force field (KBFF) acetone with both TIP4P and SPC/E water areconsidered. The Helmholtz free energy of mixing calculated from the free energy difference of themixture and of the two neat phases is found to be positive at each composition considered,indicating that the studied systems are thermodynamically unstable. The range of immiscibility isestimated to extend from the acetone mole fraction value below 0.01 to about 0.28 for both modelpairs. Since a previous investigation [A. Perera and F. Sokolic, J. Chem. Phys. 121, 11272 (2004)]showed that, with the exception of SPC/E water and KBFF acetone, acetone-water model pairsexhibit demixing behavior, the present result points out that currently no existing acetone model canqualitatively reproduce the phase behavior of acetone-water mixtures, i.e., the well knownexperimental fact that acetone is miscible with water in any proportion.
机译：使用热力学积分方法，通过计算机模拟在300 K下计算出纯水，纯丙酮和丙酮摩尔分数范围为0.02-0：26的各种组成的丙酮-水混合物的亥姆霍兹自由能。在计算中，考虑了柯克伍德-巴夫力场（KBFF）丙酮与TIP4P和SPC / E水的混合物。由混合物和两个纯相的自由能差计算得出的亥姆霍兹混合自由能在所考虑的每种组成下均为正，表明所研究的系统在热力学上是不稳定的。对于两种模型对，估计不溶混性的范围都从丙酮的摩尔分数低于0.01到约0.28。自从以前的调查[A. Perera和F. Sokolic，《化学杂志》物理121，11272（2004）]表明，除SPC / E水和KBFF丙酮外，丙酮-水模型对均表现出分解行为，目前的结果指出，目前尚无丙酮模型可定性地再现丙酮-水的相行为。混合物，即众所周知的实验事实，即丙酮可与水以任何比例混溶。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号