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Integrated Computer-aided Framework for Sustainable Chemical Product Design and Evaluation

机译:可持续化学产品设计和评估的综合计算机辅助框架

摘要

This work proposes an integrated model-based framework for chemical product design and evaluation based on which the software, VPPD-Lab (The Virtual Product-Process Design Laboratory) has been developed. The framework allows the following options: (1) design a product using design templates, such as, single molecule products, formulated products, blended products, emulsified products and devices; (2) analyze the product by performing virtual experiments (product property and performance calculations); (3) create and add new product property and product performance models; (4) create new product design templates when the desired template is not available. The product design templates follow the same common steps in the workflow for a product type but have options to employ product specific property models, data and calculation routines, if necessary. This paper highlights the application of the templates for three case studies: (i) the design of a refrigeration cycle, (ii) a mixture/blend design problem involving lubricant design and (iii) a tailor-made product design of jet-fuels (blended chemical products).
机译:这项工作为化学产品设计和评估提出了一个基于模型的集成框架,并在此框架下开发了VPPD-Lab(虚拟产品-过程设计实验室)软件。该框架允许以下选项:(1)使用设计模板设计产品,例如单分子产品,配方产品,混合产品,乳化产品和设备; (2)通过进行虚拟实验(产品性能和性能计算)来分析产品; (3)创建并添加新的产品特性和产品性能模型; (4)在所需模板不可用时创建新的产品设计模板。产品设计模板遵循产品类型工作流中相同的通用步骤,但是在必要时可以选择采用产品特定的属性模型,数据和计算例程。本文重点介绍了模板在三个案例研究中的应用:(i)制冷循环的设计,(ii)涉及润滑剂设计的混合/混合设计问题,以及(iii)喷气燃料的量身定制产品设计(混合化学产品)。

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