skip to main content

Title: Accurate transport properties for H–CO and H–CO{sub 2}

Transport properties for collisions of hydrogen atoms with CO and CO{sub 2} have been computed by means of quantum scattering calculations. The carbon oxides are important species in hydrocarbon combustion. The following potential energy surfaces (PES’s) for the interaction of the molecule fixed in its equilibrium geometry were employed: for H–CO, the PES was taken from the work of Song et al. [J. Phys. Chem. A 117, 7571 (2013)], while the PES for H–CO{sub 2} was computed in this study by a restricted coupled cluster method that included single, double, and (perturbatively) triple excitations. The computed transport properties were found to be significantly different from those computed by the conventional approach that employs isotropic Lennard-Jones (12-6) potentials. The effect of using the presently computed accurate transport properties in 1-dimensional combustion simulations of methane-air flames was investigated.
Authors:
 [1]
  1. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685 (United States)
Publication Date:
OSTI Identifier:
22493488
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AIR; ATOMS; CARBON DIOXIDE; CARBON MONOXIDE; COLLISIONS; COMBUSTION; COMPUTERIZED SIMULATION; EQUILIBRIUM; EXCITATION; FLAMES; HYDROGEN; METHANE; MOLECULES; ONE-DIMENSIONAL CALCULATIONS; POTENTIAL ENERGY; POTENTIALS; SCATTERING; SURFACES