ProCAPD A Computer-Aided Model-Based Tool for Chemical Product Design and Analysis
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abstract
2018 Elsevier B.V. In this work, a systematic framework for a computer-aided mixture/blend design (CAMbD) developed by Kalakul et al. (2017) is integrated into a computer-aided modelbased tool for chemical product design and analysis called ProCAPD. Within the framework as implemented, a software architecture, database management, model development, design methodologies and design algorithms are integrated. The software employs a template approach, where each template follows the same common steps in the workflow for design of blended products, but has the option to employ different blend design solution approaches, product specific property models, data and calculation routines, when necessary. With the new additions, the software is able to support the design and analysis of a wide range of blended products, such as, jet-fuels, diesel fuels, gasoline fuels, solvent mixtures and lubricants. The decision making process is supported by dedicated property models and structured databases, specifically developed for each blend design problem scenario. Output from the software is a small set of most promising product candidates and a short list of recommended experiments that can validate and further fine-tune the product compositions. The application of the new feature is highlighted through case studies involving a diesel surrogate design and a tailor-made jetfuel blend.
