{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:00:18Z","timestamp":1753873218515,"version":"3.41.2"},"reference-count":35,"publisher":"AIP Publishing","issue":"4","funder":[{"DOI":"10.13039\/100000104","name":"National Aeronautics and Space Administration","doi-asserted-by":"publisher","award":["NNG05G083G"],"award-info":[{"award-number":["NNG05G083G"]}],"id":[{"id":"10.13039\/100000104","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2013,1,28]]},"abstract":"<jats:p>A significant process in the formation of the unique atmosphere of Io, a Jovian moon, is collision-induced dissociation of sulfur dioxide. The direct simulation Monte Carlo method (DSMC) is used to model the rarefied gas dynamics of the Ionian atmosphere. However, there is a lack of reliable reaction and collision cross sections needed for hypervelocity conditions. In this work, collisions between SO2 and O were studied using molecular dynamics\/quasi-classical trajectories methods with the potential of Murrell and a force field for reactive systems (ReaxFF). Dissociation to SO was found to be the significant reacting process, but at higher collision energies, complete atomization of SO2 was found to frequently occur. In contrast, dissociation to O2 was found to be mostly negligible and formation of SO3 occurred only at low impact velocities. The chemistry and collision models developed from the Murrell and ReaxFF methods were implemented in DSMC simulations and compared to the baseline DSMC collision and reaction models. It was found that the selection of both the dissociation reaction cross section and the non-reactive collision model has a significant effect on the counterflow, shock gas dynamic structure.<\/jats:p>","DOI":"10.1063\/1.4775481","type":"journal-article","created":{"date-parts":[[2013,1,30]],"date-time":"2013-01-30T23:46:16Z","timestamp":1359589576000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":7,"title":["Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(<i>X<\/i>, 1<i>A<\/i>1) in DSMC"],"prefix":"10.1063","volume":"138","author":[{"given":"Neal","family":"Parsons","sequence":"first","affiliation":[{"name":"The Pennsylvania State University 1 Department of Aerospace Engineering, , 233 Hammond Building, University Park, Pennsylvania 16802, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Deborah A.","family":"Levin","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University 1 Department of Aerospace Engineering, , 233 Hammond Building, University Park, Pennsylvania 16802, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Adri C. T.","family":"van Duin","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University 2 Department of Mechanical and Nuclear Engineering, , 136 Research East, University Park, Pennsylvania 16802, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2013,1,30]]},"reference":[{"volume-title":"Io After Galileo: A New View of Jupiter's Volcanic Moon","year":"2007","key":"2023062609281905500_c1"},{"volume-title":"Molecular Physics and Hypersonic Flows","year":"1995","key":"2023062609281905500_c2"},{"volume-title":"Proceedings of the 21st International Symposium on Rarefied Gas Dynamics","year":"1998","key":"2023062609281905500_c3"},{"volume-title":"Proceedings of 23rd International Symposium on Rarefied Gas Dynamics","year":"2003","key":"2023062609281905500_c4"},{"article-title":"Modeling of radiation above Ito's surface from Pele-type volcanic plumes and underground form the conduit wall","volume-title":"34th Lunar and Planetary Science Conference","year":"2003","key":"2023062609281905500_c5"},{"key":"2023062609281905500_c6","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1016\/j.icarus.2004.06.016","volume":"172","year":"2004","journal-title":"Icarus"},{"key":"2023062609281905500_c7","doi-asserted-by":"publisher","first-page":"182","DOI":"10.1016\/S0019-1035(03)00050-2","volume":"163","year":"2003","journal-title":"Icarus"},{"volume-title":"Proceedings of the 27th International Symposium on Rarefied Gas Dynamics","year":"2011","key":"2023062609281905500_c8"},{"key":"2023062609281905500_c9","doi-asserted-by":"publisher","first-page":"585","DOI":"10.1016\/j.icarus.2009.01.006","volume":"201","year":"2009","journal-title":"Icarus"},{"year":"2012","key":"2023062609281905500_c10","article-title":"DSMC simulations of the plasma bombardment on Io's sublimated and sputtered atmosphere"},{"key":"2023062609281905500_c11","unstructured":"C. H.\u2008Moore, \u201cMonte Carlo simulation of the Jovian plasma torus interaction with Io's atmosphere and the resultant aurora during eclipse,\u201d Ph.D. dissertation (University of Texas, 2011)."},{"key":"2023062609281905500_c12","doi-asserted-by":"publisher","first-page":"409","DOI":"10.1016\/j.icarus.2010.01.012","volume":"207","year":"2010","journal-title":"Icarus"},{"issue":"4","key":"2023062609281905500_c13","first-page":"26","volume":"42","year":"2010","journal-title":"Bull. Am. Astron. Soc."},{"volume-title":"Proceedings of the 27th International Symposium on Rarefied Gas Dynamics","year":"2011","key":"2023062609281905500_c14"},{"volume-title":"Molecular Gas Dynamics and the Direct Simulation of Gas Flows","year":"1994","key":"2023062609281905500_c15"},{"key":"2023062609281905500_c16","doi-asserted-by":"publisher","first-page":"056102","DOI":"10.1063\/1.2717692","volume":"19","year":"2007","journal-title":"Phys. Fluids"},{"key":"2023062609281905500_c17","doi-asserted-by":"publisher","first-page":"1634","DOI":"10.1063\/1.437676","volume":"70","year":"1979","journal-title":"J. Chem. Phys."},{"key":"2023062609281905500_c18","doi-asserted-by":"publisher","first-page":"36","DOI":"10.2514\/1.57291","volume":"26","year":"2012","journal-title":"J. Thermodyn. Heat Transfer"},{"first-page":"87","volume-title":"Molecular Potential Energy Surfaces","year":"1984","key":"2023062609281905500_c19"},{"key":"2023062609281905500_c20","doi-asserted-by":"publisher","first-page":"9396","DOI":"10.1021\/jp004368u","volume":"105","year":"2001","journal-title":"J. Phys. Chem. A"},{"volume-title":"Density-Functional Theory of Atoms and Molecules","year":"1989","key":"2023062609281905500_c21"},{"key":"2023062609281905500_c22","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1007\/978-1-4757-1735-8","volume-title":"Potential Energy Surfaces and Dynamics Calculations","author":"Truhlar","year":"1981"},{"volume-title":"Jaguar 7.0 User Manual","year":"2007","key":"2023062609281905500_c23"},{"key":"2023062609281905500_c24","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023062609281905500_c25","doi-asserted-by":"publisher","first-page":"5639","DOI":"10.1063\/1.438980","volume":"72","year":"1980","journal-title":"J. Chem. Phys."},{"first-page":"239","volume-title":"Rarefied Gas Dynamics","year":"1981","key":"2023062609281905500_c26"},{"key":"2023062609281905500_c27","doi-asserted-by":"publisher","first-page":"1907","DOI":"10.1063\/1.870053","volume":"11","year":"1999","journal-title":"Phys. Fluids"},{"key":"2023062609281905500_c28","doi-asserted-by":"publisher","first-page":"046102","DOI":"10.1063\/1.2907198","volume":"20","year":"2008","journal-title":"Phys. Fluids"},{"key":"2023062609281905500_c29","doi-asserted-by":"publisher","first-page":"259","DOI":"10.2514\/2.6517","volume":"14","year":"2000","journal-title":"J. Thermophys. Heat Transfer"},{"key":"2023062609281905500_c30","doi-asserted-by":"publisher","first-page":"810","DOI":"10.2514\/1.10809","volume":"42","year":"2005","journal-title":"J. Spacecr. Rockets"},{"volume-title":"7th AIAA\/ASME Joint Thermophysics and Heat Transfer Conference","year":"1998","key":"2023062609281905500_c31"},{"key":"2023062609281905500_c32","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1016\/0021-9991(75)90094-7","volume":"18","year":"1975","journal-title":"J. Comput. Phys."},{"volume-title":"Bond Dissociation Energies in Simple Molecules","year":"1970","key":"2023062609281905500_c33"},{"edition":"2nd ed.","volume-title":"Chemistry of the Elements","year":"1997","key":"2023062609281905500_c34"},{"volume-title":"Spectra of Diatomic Molecules","year":"1950","key":"2023062609281905500_c35"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.4775481\/15462260\/044316_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.4775481\/15462260\/044316_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T12:31:10Z","timestamp":1687782670000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/138\/4\/044316\/193560\/Molecular-dynamics-based-chemistry-models-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,1,28]]},"references-count":35,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2013,1,28]]}},"URL":"https:\/\/doi.org\/10.1063\/1.4775481","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2013,1,28]]},"published":{"date-parts":[[2013,1,28]]},"article-number":"044316"}}