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; 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PI：Luke E. Achenie机构：Connecticutpropopales number：0109928，以解决化学过程行业中溶剂识别和/或替换问题的问题，PI计划使用计算机辅助产品设计（CAPD）方法对溶剂进行系统化。 可以通过隔离化合物（例如，通过整体属性匹配）或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CAPD。 对于前者而言，设计师表征了由于某种原因（例如，环境法规）需要更换的溶剂的理想和不希望的特性。 筛选了其他溶剂，这些溶剂与所需的特性匹配，同时具有最小的不良属性。 例如，工业用作涂油溶剂的正常甲基吡咯烷酮（NMP）。 当前的OSHA法规要求溶剂的闪点大于210OF-但NMP的闪点为190OF。 因此，另一种溶剂需要与NMP相同的物理化学特性一起使用，但具有更高的闪点。该项目的总体目的是开发一个统一的框架，结合了数据库，数学编程模型和启发式方法，以进行反应性和非反应性溶剂溶液设计，并寻求适合使用特定计算溶剂化学的溶剂。 PI计划将不确定性分析作为设计的一部分。