...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Intermolecular Interactions adn Local Density Augmentation in Supercritical Solvation:A Survey of SImulation and Experimental Results
【24h】

Intermolecular Interactions adn Local Density Augmentation in Supercritical Solvation:A Survey of SImulation and Experimental Results

机译：超临界溶剂化中的分子间相互作用和局部密度增强：模拟和实验结果的调查

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

Data from prior simulation and experimental studies (a total of 52 solute/solvent pairs) are collected and analyzied ina n attempt to relate the extent of local density augmentation in supercritical fluids to the strength of intermolecular interactions. For this purpose, intermolecular potential functions consisting of pairwise additive atom-atom protentials, with parameters either taken from literature sources or derived from quantum chemical calculations, are constructed and tested against experimental second-pressure virial coefficient data. For the solute-solvent combinatins of interest in supercritical systems near room temperature, such potentials are found to reproduce experimental second-pressure virial coefficient data with reasonable accuracy. On the basis of these potentials, a variety of characteristics of solute-solvent and solvent-solvent interactions are computed and compared to simulated adn experimental measures of density augmentation. It is found that the extent of augmentation is strongly correlated to measures of the free energy of solute-solvent interaction. However, simulated and experimental augmentation data apparently follow distinct correlations with these free energies, indicating the presence of a widespread error in either the measurement or the interpretations of density augmentation in supercritical solvents.
机译：收集和分析来自先前模拟和实验研究的数据（总共52个溶质/溶剂对），并试图将超临界流体中局部密度增加的程度与分子间相互作用的强度联系起来。为此目的，构造了由成对的加成原子-原子质子组成的分子间势函数，并具有从文献来源或从量子化学计算中得出的参数，并针对实验性第二压力病毒系数数据进行了测试。对于室温附近的超临界系统中感兴趣的溶质溶剂组合物，发现这种电位可以合理的精度再现实验性的第二压维里系数数据。基于这些潜力，可以计算出溶质-溶剂和溶剂-溶剂相互作用的各种特征，并将其与密度增加的模拟实验方法进行比较。发现增加的程度与溶质-溶剂相互作用的自由能的度量高度相关。但是，模拟和实验的增强数据显然与这些自由能具有明显的相关性，这表明在超临界溶剂中密度增强的测量或解释中都存在广泛的误差。

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