Solvent Design - A Computer Aided Product Design Approach

为了解决化工过程工业中溶剂识别和/或替代的问题，PI计划使用计算机辅助产品设计（CAPD）方法将溶剂设计系统化。CAPD既可以单独考虑化合物（例如，通过总体性质匹配），也可以考虑化合物及其与系统的相互作用（例如，如果它要用于吸收过程）。对于前者，设计者描述了由于某种原因（例如，环境法规）需要替换的溶剂的理想和不希望的特性。筛选其他溶剂，使其符合所需的性质，同时具有最小的不良性质。例如，正甲基吡咯烷酮（NMP）被工业用作油漆剥离溶剂。目前的OSHA法规要求溶剂的闪点大于210oF，但NMP的闪点为190oF。因此，需要使用与NMP具有相同物理化学性质但闪点更高的另一种溶剂。该项目的总体目的是开发一个统一的框架，将数据库、数学规划模型和启发式方法结合起来，用于反应性和非反应性溶剂的设计，并使用计算化学来实现这一目标，并寻找适合特定溶剂的合适方法。PI计划将不确定性分析作为设计的一部分。

ABSTRACTPI: Luke E. Achenie Institution: University of ConnecticutProposal Number: 0109928To address the issue of solvent identification and/or replacement in the chemical process industries, the PI plans to systematize solvent design using a computer aided product design (CAPD) approach. CAPD can be used either by considering the compound in isolation (e.g., via overall property matching) or by considering the compound and its interaction with a system (e.g., if it is to be used in an absorption process). For the former, the designer characterizes the desirable and undesirable properties of a solvent that needs to be replaced for some reason (e.g., environmental regulations). Other solvents are screened which match the desirable properties and at the same time have minimal undesirable properties. For example, normal-methylpyrrolidone (NMP) is used by industry as a paint-stripping solvent. Current OSHA regulations require the solvent to have a flash point greater than 210oF -- but the flash point of NMP is 190oF. Hence another solvent needs to be used with the same physico-chemical properties of NMP but with a higher flash point.The overall purpose of the project is to develop a unified framework combining databases, mathematical programming models and heuristics for reactive and nonreactive solvent design, and to do this and look for a proper fit for a particular solvent using computational chemistry. The PI plans to incorporate uncertainty analysis as part of the design.