Computational Analysis

In the Environmental Engineering group, we have the modeling expertise and software licenses necessary to help us interpret the reaction kinetics measurements of isolated chemical reactions. We routinely perform ab initio and Density Functional Theory (DFT) calculations using the Gaussian 98 and 03 computer codes. In support of combustion and thermal decomposition research, the development and validation of detailed chemical mechanisms for numerical kinetic simulations are performed using the CHEMKIN computer package. We are able to perform chemical kinetics simulation for a variety of different combustion devices, including plug flow reactor, perfectly stirred reactor, fixed bed catalyst reactor, premixed burner, and incident/reflected shock tube using a number of existing chemical reaction mechanisms. We are also able to develop reaction mechanisms and estimate thermodynamic properties necessary to run the simulations if they do not previously exist.

We are currently developing a fuel additive/polymer interaction computer model using molecular dynamics (MD) and the NAMD, AMBER, and LAMMPS MD codes to support efforts to solve fuel leakage problems due to o-ring failure when conventional jet fuel (JP-8), which contains aromatics, and synthetic jet fuel (S-8), which does not contain aromatics, are used interchangeably.