REU: Thermodynamics of Dilute Aqueous Solutions

为了在减少工业水污染排放、水修复和评估化学物质的命运、运输和生物积累方面做出明智的、具有成本效益的决策，需要纯组分热力学性质和水溶液相平衡数据。测量必要的实验数据，更重要的是，在缺乏实验数据的情况下，开发方法来准确预测这些系统的相行为是本计划的主题。特别是，该计划将尝试测量实际和模型优先水污染物化学物质水溶液的相平衡（溶解度和无限稀释活度系数），并开发新一代此类化合物的基团贡献预测方法。这些化学物质的一个重要特征是它们的复杂性和多功能性。目前的分子热力学模型不能准确地预测这类分子的行为，更糟糕的是，人们必须考虑到它们在氢键溶剂水中的表现。作为本研究的重要组成部分，研究者将使用实验数据（在项目中测量并从文献中获得）和现代计算化学（分子轨道）方法和分子热力学模型来开发水溶液中多功能化学品的新的基团贡献预测程序。

To make intelligent, cost effective decisions on ways of reducing industrial water-polluting emissions, for water remediation, and for estimating the fate, transport and bioaccumulation of chemicals, pure component thermodynamic properties and aqueous solution phase equilibrium data are needed. The measurement of necessary experimental data and, more importantly, the development of methods to make accurate predictions of phase behavior in the absence to experimental data for such systems are the subjects of this program. In particular, this program will attempt the measurement of phase equilibria (solubility and infinite dilution activity coefficients) of aqueous solutions of actual and model priority water pollutant chemicals, and the development of a new generation of group contribution prediction methods for such compounds. An important characteristic of these chemicals is their complex, multifunctional nature. The behavior of such molecules is not accurately predicted by current molecular thermodynamic models and, even worse, one must concerned above their appearance in water, a hydrogen- bonding solvent. As an important part of this research, the investigators will use experimental data (to be measured in the project and obtained from the literature) and modern computational chemistry (molecular orbital) methods and molecular thermodynamic models to develop a new group contribution prediction procedure for multifunctional chemicals in aqueous solution.