Computation and Theory

Beginning in the 1970’s, CRF combustion researchers and Sandia computational experts collaborated to develop the CHEMKIN suite of codes for analyzing chemical kinetic sensitivities and reacting flow phenomena. Initially developed as tools to aid internal research, CHEMKIN codes became widely popular in the combustion research community, which ultimately led to the licensing and distribution of the software through Reaction Design Software, which was subsequently acquired by Ansys, Inc.


Today, through the release of open-source software, CRF scientists provide the external research community with state-of-the-art computational capabilities for performing massively parallel direct numerical simulations of turbulent combusting flows, Pele Suite; gas-phase and coupled heterogeneous/gas-phase chemistry, Exascale Catalytic Chemistry; and tools for conducting advanced uncertainty quantification, UQ Toolkit.

Research Capabilities

Sandia’s research programs in chemical physics and engine combustion rely on unique computational codes developed at the CRF, supported through our own dedicated mid-scale computing clusters, and housed in a state-of-the-art computational facility. The most intensive calculations, however, are conducted at DOE Leadership Class Supercomputing facilities at Argonne National Laboratory, Lawrence Berkeley National Laboratory, and Oak Ridge National Laboratory.

We direct our computational research efforts toward (a) automated searches of chemical potential energy surfaces and their implications for reaction path analysis,  KinBot, (b) direct numerical simulation (DNS) and large eddy simulation (LES) of combustion phenomena in engines and gas turbines (S3D), (c) uncertainty quantification, (d) Bayesian analysis for optimal experimental design, (e) analysis of uncertainties in machine learning, and (f) coupled cluster quantum chemistry calculations.

(Link opens in a new tab)Uncertainty Quantification
(Link opens in a new tab)Stochastic Systems
(Link opens in a new tab)Direct Numerical Simulation
(Link opens in a new tab)Theoretical Chemistry
(Link opens in a new tab)Data Science & Machine Learning
(Link opens in a new tab)Exascale Computing Program