(463f) Next Generation Software Tools for Chemical Process and Product Design

For more than 30 years, Professor Rafiqul Gani has been a leading pioneer in the development and application of systematic computer-aided methods/tools. His four main areas of research that have also resulted in the development of state of the art computer aided tools are: modeling (property prediction of chemical systems, process modeling and computer aided modeling toolbox), chemical product synthesis/design (molecular, mixture/blend, formulation), chemical process design (computer-aided flowsheet synthesis, separation process design, hybrid separations), and integrated systems (process intensification, sustainable chemical product/process design, integrated process design/control). The application range covers petrochemical, chemical, pharmaceutical, agrochemical and related industrial sectors. This presentation will provide a brief overview of Professor Gani’s many contributions to PSE/CAPE research and highlight some of the latest computer-aided tools being developed in collaboration with him.

A systematic group contribution based framework has been developed for synthesis of process flowsheets from a given set of input and output specifications. Analogous to the group contribution methods developed for molecular design, the framework employs process groups to represent different unit operations in the system. Feasible flowsheet configurations are generated through a computer-aided tool (ProCAFD) using efficient combinatorial algorithms and the performance of each candidate flowsheet is evaluated using a set of flowsheet properties. The design variables for the selected flowsheet(s) are identified through a reverse simulation approach and are used as initial estimates for rigorous simulation to verify the feasibility and performance of the design.

Use of computer-aided mixture/blend design (CAM^bD) methods is finding increasing use because of their potential to quickly generate and evaluate thousands of candidate mixtures/blends of chemicals; to estimate a large number of the needed physico-chemical properties of chemicals and their mixtures, and to select a small number of feasible product candidates for further verification by experiments. This is a challenging task requiring data acquisition, data testing, model development, model-based design method development, etc., that needs to be integrated within a computer-aided framework. A systematic computer-aided framework has been developed and implemented in a product design software tool (ProCAPD). It contains a suite of databases of chemicals and properties, a library of property models, numerical routines to solve mathematical/optimization problems as well as various property based product performance calculation procedures.