REU: Thermodynamics of Dilute Aqueous Solutions

REU：稀水溶液的热力学

• 批准号: 9123434
• 负责人: Stanley Sandler
• 金额: $ 26.7万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-05-01 至 1996-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9123434&HistoricalAwards=false
• 关键词: REU; Thermodynamics; Dilute; Aqueous; Solutions

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.

为了就减少工业水污染排放、水修复以及估计化学品的归宿、迁移和生物累积的方法做出明智且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。 该计划的主题是测量必要的实验数据，更重要的是，开发在缺乏此类系统实验数据的情况下准确预测相行为的方法。 特别是，该计划将尝试测量实际和模型优先水污染物化学品的水溶液的相平衡（溶解度和无限稀释活度系数），并开发此类化合物的新一代基团贡献预测方法。 这些化学品的一个重要特征是它们的复杂性、多功能性。 目前的分子热力学模型无法准确预测此类分子的行为，更糟糕的是，人们必须关注它们在水（一种氢键溶剂）中的出现。 作为这项研究的重要组成部分，研究人员将利用实验数据（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，开发一种新的水溶液中多功能化学品的基团贡献预测程序。