Direct molecular simulation of nitrogen dissociation under adiabatic postshock conditions

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Abstract

Direct molecular simulations (DMS) of nitrogen dissociation in adiabatic reservoirs covering a wide enthalpy range are presented. These conditions more realistically reproduce the gas state in a hypersonic shock layer than prior isothermal DMS studies. The Minnesota ab initio potential energy surface is used for nitrogen molecule-molecule (N2 - N2) and nitrogen atom-molecule (N - N2) classical trajectory calculations. Profiles of gas parameters (mixture composition, gas temperature, etc.) are reported, and the molecules' internal energy population distributions during dissociation examined. It is observed that the evolution of the gas mixture under adiabatic conditions can be divided into two phases. Early on, excess translational energy is available for molecules to dissociate, regardless of their internal energy. This causes a sudden drop in the reservoir kinetic temperature and slows down subsequent dissociation. At later stages, the gas settles into a quasi-steady-state (QSS) regime, where dissociation proceeds primarily from higher-lying rovibrational levels near and above the dissociation threshold energy. The dissociation rate becomes limited by depletion of high-lying internal energy levels. Subsequently, adiabatic simulations are compared with prior isothermal DMS calculations performed at similar reservoir temperatures. The same shape is effectively observed for population distributions in both cases. This retroactively justifies the use of isothermal conditions to obtain QSS dissociation rate coefficients.

Original languageEnglish (US)
Pages (from-to)801-815
Number of pages15
JournalJournal of thermophysics and heat transfer
Volume34
Issue number4
DOIs
StatePublished - 2020

Bibliographical note

Funding Information:
The research is supported by the U.S. Air Force Office of Scientific Research (AFOSR) under grants FA9550-17-1-0250 and FA9550-19-1-0219. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the AFOSR or the U.S. Government.

Publisher Copyright:
© 2020 by Erik Torres, Thomas E. Schwartzentruber. Published by the American Institute of Aeronautics and Astronautics, Inc., with permission.

Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.

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