Solvent Design - A Computer Aided Product Design Approach

溶剂设计 - 计算机辅助产品设计方法

• 批准号: 0109928
• 负责人: Luke Achenie
• 金额: $ 27.44万
• 依托单位: University of Connecticut
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-07-01 至 2005-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0109928&HistoricalAwards=false
• 关键词: Solvent; Design; Computer; Aided; Product

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.

摘要：卢克E。Achenie机构：康涅狄格大学提案编号：0109928为了解决化学加工行业中溶剂识别和/或替代的问题，PI计划使用计算机辅助产品设计（CAPD）方法系统化溶剂设计。 CAPD可以通过考虑分离的化合物（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，如果其用于吸收过程）。 对于前者，设计者表征由于某种原因需要替换的溶剂的期望和不期望的性质（例如，环境法规）。 筛选出与所需性质相匹配同时具有最小不良性质的其它溶剂。 例如，工业上使用正甲基吡咯烷酮（NMP）作为脱漆溶剂。 目前的OSHA法规要求溶剂的闪点大于210 oF-但NMP的闪点为190 oF。 因此，需要使用另一种溶剂，其物理化学性质与NMP相同，但闪点更高。该项目的总体目的是开发一个统一的框架，将数据库、数学规划模型和化学方法结合起来，用于反应性和非反应性溶剂的设计，并使用计算化学来寻找适合特定溶剂的合适溶剂。 PI计划将不确定性分析作为设计的一部分。