Accession Number : ADA217696


Title :   Dynamics of Electronically Excited Species in Gaseous and Condensed Phase


Descriptive Note : Final rept. Jul 1986-Jul 1989


Corporate Author : CHEMICAL DYNAMICS CORP UPPER MARLBORO MD


Personal Author(s) : Swaminathan, P K ; Redmon, M J ; Murthy, C S ; Garrett, B C ; Natanson, G A


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a217696.pdf


Report Date : Dec 1989


Pagination or Media Count : 158


Abstract : In order to assess the potential of energetic molecules to be advanced rocket propellants, the Air Force High Energy Density Materials Program requires theoretical methods to predict the lifetimes of energetic molecules in condensed phase. This research met this need by developing novel dynamical methods which can be used to elucidate the microscopic dynamics controlling lifetimes relevant to energy storage in isolated and matrix-embedded molecules. This has resulted in the capability to identify important quenching pathways in gas and condensed phases using computational methods. This research consisted of (1) developing novel semiclassical methods and computer simulation technology and (2) applications to the dynamics of electronically inelastic chemistry of light metastables, including helium and hydrogen in the gas and condensed phase. The key accomplishments in this research program include (1) development and validation of general and powerful semiclassical methods for energetic polyatomic species, (2) development of reduced heatbath models of condensed phase helium, (3) development of models of condensed phase hydrogen and (4) development of simulation procedures for solution-phase reaction and cluster formation of high energy density materials (HEDMs) with solvents.


Descriptors :   *HELIUM , *HYDROGEN , *VAPOR PHASES , *ELECTRONIC STATES , *ENERGETIC PROPERTIES , *LIQUID PHASES , MOLECULES , MATERIALS , EXCITATION , THEORY , ELASTIC PROPERTIES , PHASE STUDIES , QUENCHING , MICROSCOPY , HIGH ENERGY , CHEMISTRY , CLUSTERING , HIGH DENSITY , SOLVENTS , NUMERICAL METHODS AND PROCEDURES , ENERGY STORAGE , DECAY , METASTABLE STATE , CONDENSATION , DYNAMICS , POLYATOMIC MOLECULES , VALIDATION , METHODOLOGY , ROCKET PROPELLANTS , COMPUTERIZED SIMULATION , SIMULATION


Subject Categories : Industrial Chemistry and Chemical Processing
      Physical Chemistry
      Rocket Propellants


Distribution Statement : APPROVED FOR PUBLIC RELEASE