1 / 4

Analysis of O-O recombination reactions

Analysis of O-O recombination reactions. Amar Kamat , Adri van Duin 21 st Apr 2011. Methodology. O2. Set up random collisions between two O radicals in the presence of third body Ar

deiondre
Download Presentation

Analysis of O-O recombination reactions

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Analysis of O-O recombination reactions AmarKamat, Adri van Duin 21st Apr 2011

  2. Methodology O2 • Set up random collisions between two O radicals in the presence of third body Ar • First O radical has fixed position and velocity. Second O radical has randomly chosen position; it is shot towards a predetermined collision site • Criterion: relative approach velocity must be at least 2346 m/s for collision to take place (to overcome 5 kcal/mol reaction barrier) • Ar atom is shot (position chosen randomly again) towards collision site and its velocity magnitude is varied till collision is successful • 1324 successful recombination runs conducted Θ = 0 to π/2 Κ = 0 to 3π/2 offsetx = offsety = 0 to 2 Å rO2 = 6 to 12 Å rAr = 6 to 10 Å O1 θ κ  offset Ar

  3. O-O bond energy profile • Reaction barrier ~ 5 kcal/mol • Dissociation energy ~ 118 kcal/mol • Force field described in Chenoweth et al, 2001

  4. Distribution of how reaction energy is allocated to T, V and R modes in O2 molecule <Etrans>/D = 0.196 <Evib>/D = 0.961 <Erot>/D = 0.044 <x>calc = <Eint>/D = 1.005 <x> = 0.85 assumed by Doraiswamy, Kelley et al. (AIAA, Orlando 2011)

More Related