Process Systems, Reaction Engineering, and Molecular Thermodynamics

Overview

TheProcess Systems, Reaction Engineering, and Molecular Thermodynamicsprogram is part of the Chemical Process Systems cluster, which also includes: 1) theCatalysisprogram; 2) theElectrochemical Systemsprogram; and 3) theInterfacial Engineeringprogram. The goal of theProcess Systems, Reaction Engineering, and Molecular Thermodynamicsprogram is to advance fundamental engineering research on the rates and mechanisms of chemical reactions, systems engineering, and molecular thermodynamics as they relate to the design and optimization of chemical reactors and the production of specialized materials that have important impacts on society. The program supports the development of advanced optimization and control algorithms for chemical processes, molecular and multi-scale modeling of complex chemical systems, fundamental studies on molecular thermodynamics, and the integration of these methods and concepts into the design of novel chemical products and manufacturing processes. This program supports sustainable chemical manufacturing research on the development of energy-efficientchemical processes and environmentally-friendly chemical products through concurrent chemical product/process design methods.Sustainability is also enhanced by research that promotes the electrification of the chemical process industries over current thermally-activated processes. Proposals should focus on: Chemical reaction engineering: This area encompasses the interaction of transport phenomena and kinetics in reactive systems and the use of this knowledge in the design of chemical reactors.Research areas include(1) development of novel reactor designs, such as catalytic and membrane reactors, micro-reactors, chemical vapor and atomic layer deposition systems, (2) studies of reactions in supercritical fluids, (3) novel reaction activation techniques such as atmospheric pressure plasmas (which may be submitted under the ECLIPSE meta-program) and microwave radiation, (4) design of multifunctional and intensified systems, such as chemical-factory/lab-on-a-chip concepts, (5) nanoparticle nucleation, growth, and surface functionalization, and (6) biomass conversion to fuels and chemicals.The program also supports new approaches that enable the design of modular chemical manufacturing systems such as distributed hydrogen and ammonia production processes. Process design, optimization, and control: This area encompasses process systems science, including the development of process modeling, design, control and optimization theory and algorithms; process development proposals are not appropriate for this program.High-priority research topics include process intensification, modular process systems, smart manufacturing, large-scale carbon dioxide capture and conversion, computational tools (including those based on quantum computing methods) enabling advanced chemical manufacturing, real-time optimization and control of large-scale chemical systems with quantitative sustainability metrics, machine learning, and optimization of enterprise-wide processes involving planning, scheduling, and real-time control to create resilient supply chains. Reactive polymer processing: Program scope in this area is limited to research that integrates synthesis and processing to engineer specific nanoscale structures and compositions to tune the macroscopic scale properties of polymers, such as their ability to biodegrade or to be recycled. The focus is on reactive processes that address these environmental concerns while producing tailor-made macromolecular materials. Molecular thermodynamics: This area focuses on fundamental research that combines principles of classical thermodynamics, statistical mechanics, and atomistic-scale simulations to improve chemical processing and to facilitate synthesis of novel functional materials such as catalysts, polymers, solvents, and colloids. Topics include fundamental studies on self- and directed-assembly of nanoscale-level patterned polymer f