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首页> 外文学位 >Thermochemical investigations of crystalline solutes in non -electrolyte solutions: Mathematical representation of solubility data and the development of predictive solubility equations in systems with specific and non-specific interactions.
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Thermochemical investigations of crystalline solutes in non -electrolyte solutions: Mathematical representation of solubility data and the development of predictive solubility equations in systems with specific and non-specific interactions.

机译：非电解质溶液中晶体溶质的热化学研究：溶解度数据的数学表示以及具有特定和非特定相互作用的系统中预测溶解度方程的建立。

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摘要

Understanding the thermodynamic properties of multicomponent mixtures is of critical importance in many chemical and industrial applications. Experimental measurements become progressively difficult as the number of solution components increases---producing the need for predictive models. Problems in development of predictive models arise if the mixture has one or more components that interact through molecular complexation or association.;Experimental solubilities of anthracene and pyrene dissolved in binary systems containing one or more alcohols were measured in order to address this problem. Alcohols examined in this study were: 1-propanol, 2-propanol, 1-butanol, 2-butanol, 2-methyl-1-propanol, 3-methyl-1-butanol, and 1-octanol. In binary solvent mixtures containing only a single self-associating alcoholic solvent, the alkane cosolvents studied were: n-hexane, n-heptane, n-octane, 2,2,4-trimethylpentane, cyclohexane, methylcyclohexane, tert-butylcyclohexane.;Predictive solubility equations were developed using mobile order theory. This approach differs from classical solution models by representing hydrogen bonding with a probability term rather than with expressions derived from stepwise equilibria or expressions to represent hypothetical solution aggregates. Results were compared with the predicted solubilities found from using expressions developed using the Kretschmer-Wiebe and Mecke-Kempter approaches for modeling associated solutions. It was found that the mobile order approach provided reasonably accurate predictions for the solute solubilities in the systems studied.;The limitations and applications for mathematical methods of representing experimental isothermal solubility data were also studied for 72 systems. Two possible descriptive forms for this mathematical representation were suggested based on the various nearly ideal binary solvent (NIBS) and modified Wilson models.
机译：在许多化学和工业应用中，了解多组分混合物的热力学性质至关重要。随着解决方案组件数量的增加，实验测量变得越来越困难-产生了对预测模型的需求。如果混合物具有一种或多种通过分子络合或缔合相互作用的成分，则会产生预测模型的问题。为了解决此问题，对蒽和pyr在含有一种或多种醇的二元体系中的实验溶解度进行了测量。在这项研究中检查的醇为：1-丙醇，2-丙醇，1-丁醇，2-丁醇，2-甲基-1-丙醇，3-甲基-1-丁醇和1-辛醇。在仅包含一种自缔合醇溶剂的二元溶剂混合物中，所研究的烷烃助溶剂为：正己烷，正庚烷，正辛烷，2,2,4-三甲基戊烷，环己烷，甲基环己烷，叔丁基环己烷。溶解度方程是使用移动顺序理论开发的。这种方法与经典解决方案模型的不同之处在于，它用概率项表示氢键，而不是用逐步平衡得出的表达式或表示假设的解决方案集合的表达式。将结果与通过使用Kretschmer-Wiebe和Mecke-Kempter方法开发的表达式建模相关溶液而发现的预测溶解度进行比较。结果表明，流动定序法为所研究系统中的溶质溶解度提供了合理准确的预测。；还对72个系统研究了代表实验等温溶解度数据的数学方法的局限性和应用。根据各种近乎理想的二元溶剂（NIBS）和改进的Wilson模型，提出了两种可能的数学表示形式。

著录项

  • 作者

    Zvaigzne, Anita Ilze.;

  • 作者单位

    University of North Texas.;

  • 授予单位 University of North Texas.;
  • 学科 Analytical chemistry.;Physical chemistry.;Chemical engineering.
  • 学位 Ph.D.
  • 年度 2008
  • 页码 220 p.
  • 总页数 220
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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