Solvent Design - A Computer Aided Product Design Approach

摘要：卢克·E·阿切尼研究所：康涅狄格大学建议编号：0109928为了解决化工过程工业中的溶剂识别和/或替换问题，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可通过单独考虑化合物(例如，通过整体性质匹配)或通过考虑化合物及其与系统的相互作用(例如，如果要在吸收过程中使用)来使用。对于前者，设计者描述了出于某种原因(例如，环境法规)需要更换的溶剂的可取和不可取的特性。筛选出与所需性质匹配且同时具有最小不良性质的其他溶剂。例如，正甲基吡咯烷酮(NMP)被工业用作脱漆溶剂。目前OSHA的规定要求溶剂的闪点高于210华氏度--但NMP的闪点是190华氏度。因此，需要使用另一种具有与NMP相同的物理化学性质但闪点更高的溶剂。该项目的总体目的是开发一个结合数据库、数学规划模型和启发式算法的统一框架，用于活性和非活性溶剂的设计，并利用计算化学来实现并寻找适合特定溶剂的合适的溶剂。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.