Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2

FB Akher, Y Shu, Z Varga… - Journal of Chemical Theory …, 2023 - ACS Publications
Dynamics simulations of high-energy O2–O collisions play an important role in simulating
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …

Statistical analyses of quasiclassical trajectory data for air dissociation

RS Chaudhry, GV Candler - AIAA Scitech 2019 Forum, 2019 - arc.aiaa.org
Nonequilibrium chemical kinetics plays an important role in hypersonic flows [2, 3]. There
exist a variety of chemical kinetics models for CFD in the literature, based on a range of …

Kinetic and continuum modeling of high-temperature oxygen and nitrogen binary mixtures

SF Gimelshein, IJ Wysong, AJ Fangman… - … of Thermophysics and …, 2022 - arc.aiaa.org
The present paper provides a comprehensive comparative analysis of thermochemistry
models of various fidelity levels developed in leading research groups around the world …

First principles simulation of reacting hypersonic flow over a blunt wedge

MS Grover, AM Verhoff, P Valentini, NJ Bisek - Physics of Fluids, 2023 - pubs.aip.org
This article presents molecular-level analysis of a reactive, near-continuum, Mach 21
nitrogen flow over a blunt wedge using the direct molecular simulation (DMS) method. The …

Calculation of vibrational relaxation times using a kinetic theory approach

GP Oblapenko - The Journal of Physical Chemistry A, 2018 - ACS Publications
In the present work, a method for computation of vibrational relaxation times based on a
kinetic theory definition is utilized to calculate vibrational relaxation times of molecules …

Comparative analysis of internal energy excitation and dissociation of nitrogen predicted by independently developed ab initio potential energy surfaces

MS Grover, P Valentini, TE Schwartzentruber… - Physical Review …, 2022 - APS
In this article we present a comparative atomic level study analyzing the vibrational
excitation and dissociation of molecular nitrogen due to N 2 (1 Σ g+)+ N (4 S u) and N 2 (1 Σ …

[HTML][HTML] Vibrational state-specific model for dissociation and recombination of the O2 (3Σg−)+ O (3P) system in DSMC

TJ Pan, TJ Wilson, KA Stephani - The Journal of chemical physics, 2019 - pubs.aip.org
A vibrational state-specific model for dissociation and recombination reactions within the
direct simulation Monte Carlo method is introduced to study the energy level dynamics of the …

Vibrational state-to-state and multiquantum effects for N2 + N2 interactions at high temperatures for aerothermodynamic applications

MS Grover, P Valentini, E Josyula… - AIAA Scitech 2020 …, 2020 - arc.aiaa.org
In this paper we study the vibrational energy transfer process and dissociation due to N _2+
N _2 collisions using the state-to-state method. We discuss vibrational state transition rates …

State-resolved transport collision integrals for the system

S Subramaniam, RL Jaffe, KA Stephani - Physical Review Fluids, 2020 - APS
There has been a growing interest in implementing state-resolved models for flowfield
calculations of high-speed reentry applications that are characterized by regions of strong …

Direct molecular simulation of dissociating nitrogen in an adiabatic reactor

E Torres, TE Schwartzentruber - AIAA Scitech 2019 Forum, 2019 - arc.aiaa.org
Amultitude of nonequilibrium chemistry DSMC models have been proposed over the years,
varying in complexity and physical rigor, but also in computational cost. The conventional …