Reaction Design provides software to automate the analysis of chemical processes via simulation and modeling solutions. Reaction Design is the exclusive developer and distributor of CHEMKIN for modeling gas-phase and surface chemistry and KINetics, which brings detailed kinetics modeling to other engineering applications, such as Computational Fluid Dynamics (CFD) programs. Reaction Design also leads the Model Fuels Consortium. (Earlier post.)

Project funding comes from the National Energy Technology Laboratory (NETL), within the DOE’s Office of Fossil Energy, with a mission to develop the next-generation power plants. Future power generation facilities are expected to be very complex and require a high level of system integration for efficient operation. To manage complexity and achieve performance goals, advances in simulation, instrumentation, sensors and process controls are vital to the success of NETL’s mission. As part of this effort, Reaction Design will conduct research and develop simulation capabilities aimed at enhancing the performance of next-generation fossil energy power systems.

Coal combustion is widely used by the electric power industry, so it is critical for us to investigate how to optimize the gasification process to allow more environmentally responsible use of fossil-based fuels. This project builds our proven successes in using high-fidelity chemical-kinetics modeling to analyze complex systems, such as combustion in engines used for transportation and gas turbine-based power generation systems.

—Bernie Rosenthal, CEO of Reaction Design

Improvements within power plant economics are required to make Integrated Gasification Combined Cycle (IGCC) with carbon capture more acceptable to the market. The focus of this project is to develop a simulation methodology that can enable cost-effective exploration of options that improve the gasification processes at the core of IGCC technology.

Reaction Design will develop an advanced form of reduced-order models that represent key unit operations in flow-sheet simulations. The company plans to extend its ENERGICO product, which uses advanced technology to automatically extract equivalent reactor networks (ERNs) from a computational fluid dynamics (CFD) simulation. A key component of the project will be to encapsulate the high-fidelity ERNs as CAPE OPEN–compliant objects that can be used in general flow-sheet simulation software.

In 2007, DOE awarded Reaction Design a grant for a two-year study of the chemical and transport phenomena that take place during biofuel combustion. Reaction Design led a team of researchers from Chevron and the University of Southern California (USC) to create computer simulation tools to speed the development process for engine designers and fuel manufacturers as they strive to integrate biofuels into their products. (Earlier post.)