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Ab Initio-Based Predictions of Hydrocarbon Combustion Chemistry

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Final rept. 1 Jul 2009-31 Mar 2015

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This research addresses some of the challenges to developing improved combustion models for the discovery of alternative fuels for future engine design. We are performing studies of selected systems relevant to predicting the chemistry of fuels such as JP-8 and notional surrogates. The particular applications are chosen to facilitate the development of the methods and to contribute to understanding of the chemistry. There are two prime objectives of the research. One is to develop and apply efficient methods for using ab initio potential energy surfaces PESs computed with high-levels electronic structure theory to predict rates of elementary reaction occurring in hydrocarbon combustion at normal and extreme conditions. We are developing efficient, robust methods for automatically generating accurate global PESs and for direct dynamics simulations using interpolating moving least squares IMLS that guarantee high fidelity to ab initio data. A particular focus of the research is the prediction of reaction rates at extreme conditions. Preliminary studies are being carried out using approximate PESs as we design ab initio-based PESs. We are developing a new approach for simulating reactions at high pressures and temperatures.

Subject Categories:

  • Physical Chemistry
  • Combustion and Ignition

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