Success Story: ECCE

Computational Chemistry Prediction of Kinetic Rate Constants

Spectral Sciences, Inc. (SSI) has been leading an Air Force Office of Scientific Research (AFOSR) STTR effort to develop user friendly computational chemical kinetics software for the Air Force. A major objective of AFOSR is to facilitate the use of state-of-the-art computational methods as predictive tools for designing new materials.

Advanced technological applications of material design are essential elements of aerospace manufacturing. Chemical kinetics models are vital for interpreting experimental measurements and predicting the behavior of these complex systems. Modern computational chemistry methods have proven to be invaluable for the accurate prediction of reaction rates for kinetics models, but the techniques are highly specialized. Spectral Sciences, Inc., Battelle Memorial Institute, Pacific Northwest Division (BMI, PNWD), Texas Tech University (TTU), and Iowa State University (ISU) teamed together to provide user-friendly software for performing these complex calculations.

As a result of this STTR program, the Extensible Computational Chemistry Environment (ECCE) is the first unified computational kinetics package of its kind. ECCE seamlessly performs gas and liquid phase chemical kinetics calculations allowing the non-expert to calculate reaction rates from high-level quantum chemistry for a broad range of chemical systems.

This project feeds directly into a larger effort initiated by AFRL to develop novel methods that can be utilized as predictive tools for designing new materials and improving processes important to the Air Force. This work greatly simplifies the application of advanced chemical kinetics calculations to areas such as cutting-edge material design for aircraft engine components and the outer skin of aerospace vehicles, which will benefit many Air Force programs.

SSI and its team have received about $1.45 million in STTR Phase I and Phase II funding from the Air Force Office of Scientific Research (AFOSR) to develop computational chemical kinetics software, which allows the non-expert to calculate accurate reaction rate constants from high-level quantum calculations for a broad range of chemical reactions.

For more information about SSI’s research and development efforts in computational chemistry, contact Dr. Robert Shroll, Group Leader for Computational Chemistry at Spectral Sciences, Inc.

ECCE provides extensive computational chemistry capabilities to the Air Force.