Modeling & Simulation

The modeling and simulation focus area includes activities and projects relevant to modeling and simulation of intensified and modular processes. The lack of readily available modeling tools and design data is a major barrier to widespread development and deployment of MCPI in energy-intensive sectors of the U.S. economy. The cross-cutting area of modeling and simulation will develop modeling tools for the design of processes, controls, components and systems that will enable accelerated development of intensified and/or modular systems.


Through the development of enabling methods, tools and open-source software that employ a multi-scale, integrated, and systems-level approach to process intensification design, optimization, and control, this focus area will address the challenges inherent to:

  • Modular process intensification of periodic separation processes (e.g., pressure swing adsorption, vacuum swing adsorption, temperature swing adsorption, simulated moving bed)
  • Process intensification of micro-reactor and heat exchange processes (e.g., micro-reactors for stranded natural gas conversion)
  • Modular process intensification via process integration of existing processes


  • Intensification of adsorption-based modular separation processes with periodic operations to reduce emissions from diverse sources and utilize many unconventional feedstocks
  • Parallel development of complimentary reaction and separation modules that will effectively integrate into a stable, safe, and economical modular chemical process
  • Multi-scale toolset for the rapid identification, design and refinement of modular chemical transformation and chemical separation technologies for process intensification via modularized units
  • Development of methods, tools, and open-source software for design, optimization, and intensification across multiple length and time scales

Key Approaches

  • Multi-scale representation, modeling, and optimization for process intensification.Integrated materials design and process optimization
  • Optimization tools for models under uncertainty
  • Robust and decentralized control strategies and tools
  • Incorporation of operability and safety criteria in modeling, optimization, and control

Expected Outcomes

  • Device- and process-scale tools necessary for rapid module design and development, with the ultimate goal of generating open source software and publicly-disseminated design rubrics for the enhancement of the scientific and industrial community
  • A new design paradigm and the associated computational tools necessary for its efficient implementation, for rapidly identifying cost-effective / energy-efficient operable modular chemical processes
  • A set of integration strategies and solutions that span the multiple scales associated with manufacturing