Direct Dynamics Simulations of Gas-Phase, Gas-Surface and Condensed Phase Reactions Important in the Space Environment
Abstract
Chemical dynamics simulations were performed to obtain atomic-level understandings of chemical reaction and energy transfer processes in three research areas of importance to AFOSR: (I) collision energy transfer to surfaces is important for spacecraft in low-earth orbit (LEO) and excellent agreement with experiment was found in simulations of energy transfer in collisions of Ne atoms and CO2 molecules with self-assembled monolayer surfaces. The simulations provide an atomistic picture of the energy transfer dynamics; (2) to understand the atomic-level dynamics of hypergolic ignition, mechanisms were investigated for the interaction of two methylhydrazyl (N2H2CH3) radicals, which react by either recombination or H-atom abstraction, ultimately forming N2 in highly exothermic pathways; and (3) a model was developed to study the rate of heat transfer from a hot gold surface to the atoms of a self-assembled monolayer, to simulate the experimental study of Dlott and co-workers. The simulation results are in excellent agreement with experiment and provide an atomic-level picture of the heat transfer.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 19, 2011
- Accession Number
- ADA547043
Entities
People
- William L Hase
Organizations
- Texas Tech University