A Generalized Framework for Reactor Network Synthesis: A Graph Theoretic Approach

Arthur E. Pastore de Lima, Christos T. Maravelias

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


We propose a generalized superstructure-based framework for reactor network synthesis that allows seamless coupling with approaches for separation network synthesis. The proposed framework addresses a generalized problem statement that considers additional degrees of freedom in terms of inlet streams and candidate reactions modeled through tasks assigned to reactors. We develop a graph theoretic approach to systematically build the reactor network superstructure. First, we represent the reactions and tasks through multiple graphs and identify competition among tasks. A group of competing tasks includes tasks that can play similar roles and are represented as subsets of vertices that are fully connected in a task competition graph. Second, we solve optimization problems, based on the task competition graph, to minimize the number of reactors required in the superstructure. Finally, we formulate and solve the optimization model for the integrated synthesis problem. The applicability and flexibility of the framework is illustrated through several examples.

Original languageEnglish (US)
Article number107722
JournalComputers and Chemical Engineering
StatePublished - Apr 2022

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • Computer Science Applications


  • Clique covering problem
  • Graph theory
  • Mixed-integer nonlinear programing
  • Process synthesis
  • Reactor network synthesis
  • Superstructure


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