Monte Carlo calculations of reaction rates and energy distributions among reaction products, F+D₂→DF+D

Abstract

A three-dimensional classical trajectory analysis is used to determine the reaction dynamics of the reaction F + D2(v, J) -+DF(v', J') + D on an assumed London-Eyring-Polanyi-Sato (LEPS) potential energy surface. Monte Carlo procedures are used to start each collision trajectory. An analysis is presented of the dependences of the total reaction cross sections ar and specific reaction cross sections a(v, J, v', E1Q on the relative translational energy and initial vibrational and rotational energy of the reagent molecule D2(v, J). Data are presented of the temperature dependences of (1) the vibrational, rotational and translational energy distributions of the reaction products and (2) the rate constants for formation of DF in specific vibrational and rotational states. The probability that direct reaction between atomic fluorine and molecular deuterium will lead to formation of DF in the v'=0 state was found to be zero. The ratio k(v'=4)/h(v'=3) appears to be independent of temperature and has a value of 0"65, which is in excellent agreement with recent infra-red chemiluminescence experimental data.The ratio k(v'=2)/h(v'=3) has a slight temperature dependence and, at room temperature, has a value of 0"28. The ratio k(v'=l)/k(v'=3) was assumed independent of temperature and was assigned a value of 0"08. The results are compared with available experimental data and with previous theoretical studies.

Modeling of cw Chemical Laser with Annular Unstable Resonator

“…6 The rate constants used in the present study are those reported in Ref. 7, except that the V-T deactivations of DF by D and HF are increased by 30 times and 3 times, respectively.…”

“…where g is the average gain coefficient over a half-nozzle pair, L G the total gain length, I' 3 and I' 6 the flux density going to the gain sheet, and I 6 and I 3 the flux density coming out from the gain sheet (see Fig. 1).…”

“…1 Half-symmetric-unstable resonator with intercavity axicon. be described by an error function (5) For turbulent flow mixing, a linear mixing function is used frequently (6) where m is the amount of mass remaining in either the fuel or oxidizer streams at position r, m 0 is the initial mass flow when r=r 0 and L m is the mixing length. As a result of the above formulation, the mixing mechanism in the cavity is modeled by two empirical parameters (L mo and L mf ).…”

“…3 were obtained by using a linear mixing function [Eq. (6)] with mixing lengths 7.5 and 9 cm for oxidizer and fuel streams, respectively.…”