An Integrated Framework for Flowsheet Synthesis and Molecular Design

Abstract

This paper highlights a novel hybrid method for Computer Aided Flowsheet Design (CAFD) and its effective integration with molecular design. Both CAFD and CAMD methodologies are based on Group Contribution (GC) approaches and hence the evaluation of solution alternatives for each is straightforward given the models and the group contributions. Also by integrating them, the effect of changes in the involved product on a process as well the effect of changes in the process on the product can be rapidly evaluated. Simple notation systems, SFILES and SMILES are employed for efficient storage and transfer of flowsheet and molecular information respectively. The design variables for the selected flowsheet(s) are identified through a reverse simulation approach. Once the design parameters of an optimal flowsheet alternative have been identified, rigorous simulation is used to verify the predicted performance.