{"id":16118,"date":"2024-04-12T09:54:51","date_gmt":"2024-04-12T09:54:51","guid":{"rendered":"https:\/\/aerospacerepository.org\/?p=16118"},"modified":"2024-04-12T09:54:51","modified_gmt":"2024-04-12T09:54:51","slug":"direct-molecular-simulation-of-dissociating-oxygen-nitrogen-mixture-in-space-homogeneous-reactor","status":"publish","type":"post","link":"https:\/\/aerospacerepository.org\/index.php\/2024\/04\/12\/direct-molecular-simulation-of-dissociating-oxygen-nitrogen-mixture-in-space-homogeneous-reactor\/","title":{"rendered":"Direct molecular simulation of dissociating oxygen-nitrogen mixture in space-homogeneous\u00a0 reactor"},"content":{"rendered":"\n<p><strong>Erik Torres, Thomas E. Schwartzentruber<\/strong><\/p>\n\n\n\n<p><strong>DOI Number XXX-YYY-ZZZ<\/strong><\/p>\n\n\n\n<p><strong>Conference Number HiSST-2022-75<\/strong><\/p>\n\n\n\n<p>In this paper we present first-principles direct molecular simulations (DMS) of rovibrational excitation and<br>dissociation of five-species air (N2, O2, NO, N, O) mixtures in constant-volume reactors under isothermal<br>and adiabatic conditions. Our simulations are restricted to a static gas in space-homogeneous reservoirs<br>without flow coupling, but we carefully choose initial conditions to mimic the nonequilibrium state encountered behind strong shock fronts, such as the ones generated in shock-tube facilities, or ahead of<br>hypersonic flight vehicles. We examine non-Boltzmann effects in the rotational and vibrational energy<br>distributions of the O2-, N2 and NO-molecules, as well as the temperatures associated with their rotational and vibrational modes during the quasi-steady-state dissociation regime. By examining probability<br>density distributions of the diatomic species consumed in the dissociation and the Zel\u2019dovich exchange<br>reactions, we are able to assess their degree of rovibrational biasing. It is found that all dissociating<br>diatoms exhibit a strong preference toward internal energies near the dissociation limit, whereas the<br>same does not happen in the exchange reactions.<\/p>\n\n\n\n<p><a href=\"https:\/\/aerospacerepository.org\/wp-content\/uploads\/2023\/10\/HiSST-2022-75.pdf\" data-type=\"link\" data-id=\"https:\/\/aerospacerepository.org\/wp-content\/uploads\/2023\/10\/HiSST-2022-75.pdf\">Read the full paper > <\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p><b>Erik Torres, Thomas E. Schwartzentruber<\/b><\/p>\n<p>DOI Number XXX-YYY-ZZZ<\/p>\n<p>Conference Number HiSST-2022-75<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[993,1008,1006],"tags":[1068,1069,1066,1067,1065],"class_list":["post-16118","post","type-post","status-publish","format-standard","hentry","category-events","category-high-speed-aerodynamics-and-aerothermodynamics-hisst-2022","category-hisst-2022","tag-ab-initio-potential-energy-surfaces","tag-direct-molecular-simulation","tag-molecular-dissociation","tag-thermo-chemical-nonequilibrium","tag-zeldovich-reactions","category-993","category-1008","category-1006","description-off"],"_links":{"self":[{"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/posts\/16118","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/comments?post=16118"}],"version-history":[{"count":1,"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/posts\/16118\/revisions"}],"predecessor-version":[{"id":16119,"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/posts\/16118\/revisions\/16119"}],"wp:attachment":[{"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/media?parent=16118"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/categories?post=16118"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/aerospacerepository.org\/index.php\/wp-json\/wp\/v2\/tags?post=16118"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}