News Release

Release Date: August 21, 2017

Novel Simulation Tool Improves Optimization Process for Chemical Reactors


Chemical reactors—like fluidized beds, transport beds, and gasifiers—are critical and complex components of power generation systems that involve a variety of multiphase chemical reactions. Understanding the reactions and designing optimized reactors requires intricate modeling and simulation. A new toolset being developed by NETL multiphase flow science experts will make the optimization process faster and more efficient.

NETL modeling and simulation experts are creating a new toolset for optimizing chemical reactors with the goal of creating technologies to reduce costs and increase efficiency of coal-based power generation systems.

“The toolset has the potential to redefine how innovation comes about,” said Dr. Dirk Van Essendelft of NETL’s multiphase flow science team. “These new simulation and modeling tools will change how the technology development community conceptualizes, designs, and builds coal conversion reactors and plants that are economically attractive while reducing the environmental impact of fossil energy use.”

The NETL research team’s user-friendly simulation tool allows the user to test variables—such as flow rates, temperatures, pressures, injector positions, and others—across a range of conditions. A big advantage to the new approach is that several simulations can be run in parallel and then analyzed to discover if the conditions tested are optimal for specific reactor scenarios.

Optimizing the design and operation of chemical reactors involves many inter-related variables, such as heat exchange, the geometric configuration of the reactor, and the complexity and type of reactions taking place. Using computational tools to investigate various reactor designs enables researchers to investigate more options in less time.

Multiphase models are the foundation of the effort. With the knowledge made available through multiphase models, experts are able to provide accurate predictions of where desired and undesired behavior occurs in the reactor, and then allow researchers to virtually design and test specific reactor designs. Although NETL’s research is focused on developing a tool for optimizing reactors used in energy systems, the technology is not limited to these applications.  

The toolset resides within NETL’s open-source MFIX system, which allows users to quickly set-up computational fluid dynamics models. Equations used to describe the reactions and interactions of multiphase flow are complex, and MFIX allows users to create computer models of reacting multiphase systems. In addition, the new toolset commands MFIX to run a broad sweep of conditions, allowing users to investigate the design space and choose the best conditions and optimal geometries.  

Using simulation tools reduces capital costs while enabling reactors to be designed and built with optimal shape and size for the feedstock—for example, biomass, natural gas, coal—and desired products. The toolset will make a positive impact on the R&D development cycle by cutting development time and costs. Currently, new industrial technologies require approximately 20–30 years using traditional development methods, and enormous capital investment and large financial risks.

Van Essendelft said the team is optimistic about the new toolset’s capabilities.

“Information gained from using the toolset will provide users the ability to analyze and understand the simulation and then make design decisions in the quickest fashion,” he said. “We’ll be providing a valuable pathway for enhancing technology development and ultimately clean energy.”