{"id":"https://openalex.org/W2115367198","doi":"https://doi.org/10.1002/prep.19970220612","title":"Theoretical Study on Pyrolysis and Sensitivity of Energetic Compounds. Part I: Simple model molecules containing NO2 Group","display_name":"Theoretical Study on Pyrolysis and Sensitivity of Energetic Compounds. Part I: Simple model molecules containing NO2 Group","publication_year":1997,"publication_date":"1997-12-01","ids":{"openalex":"https://openalex.org/W2115367198","doi":"https://doi.org/10.1002/prep.19970220612","mag":"2115367198"},"language":"en","primary_location":{"id":"doi:10.1002/prep.19970220612","doi":"https://doi.org/10.1002/prep.19970220612","is_oa":false,"landing_page_url":"https://doi.org/10.1002/prep.19970220612","pdf_url":null,"source":{"id":"https://openalex.org/S181849574","display_name":"Propellants Explosives Pyrotechnics","issn_l":"0721-3115","issn":["0721-3115","1521-4087"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Propellants, Explosives, Pyrotechnics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101004350","display_name":"Xiao Heming","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I36399199","display_name":"Nanjing University of Science and Technology","ror":"https://ror.org/00xp9wg62","country_code":"CN","type":"education","lineage":["https://openalex.org/I36399199"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao Heming","raw_affiliation_strings":["Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 (P. R. China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 (P. R. China)","institution_ids":["https://openalex.org/I36399199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100877807","display_name":"Fan Jianfen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I36399199","display_name":"Nanjing University of Science and Technology","ror":"https://ror.org/00xp9wg62","country_code":"CN","type":"education","lineage":["https://openalex.org/I36399199"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fan Jianfen","raw_affiliation_strings":["Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 (P. R. China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 (P. R. China)","institution_ids":["https://openalex.org/I36399199"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110514579","display_name":"Gong Xue-dong","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I36399199","display_name":"Nanjing University of Science and Technology","ror":"https://ror.org/00xp9wg62","country_code":"CN","type":"education","lineage":["https://openalex.org/I36399199"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Gong Xuedong","raw_affiliation_strings":["Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 (P. R. China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 (P. R. China)","institution_ids":["https://openalex.org/I36399199"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I36399199"],"apc_list":{"value":3840,"currency":"USD","value_usd":3840},"apc_paid":null,"fwci":1.4267,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.81668183,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"22","issue":"6","first_page":"360","last_page":"364"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pyrolysis-mechanism","display_name":"pyrolysis mechanism","score":0.9179999828338623},{"id":"https://openalex.org/keywords/impact-sensitivity","display_name":"impact sensitivity","score":0.7490000128746033},{"id":"https://openalex.org/keywords/energetic-compounds","display_name":"energetic compounds","score":0.859000027179718},{"id":"https://openalex.org/keywords/nitro-compounds","display_name":"nitro compounds","score":0.8650000095367432},{"id":"https://openalex.org/keywords/nitroamines","display_name":"nitroamines","score":0.824999988079071},{"id":"https://openalex.org/keywords/nitromethane","display_name":"nitromethane","score":0.8980000019073486},{"id":"https://openalex.org/keywords/methyl-nitrate","display_name":"methyl nitrate","score":0.9900000095367432},{"id":"https://openalex.org/keywords/activation-energy","display_name":"activation energy","score":0.7620000243186951},{"id":"https://openalex.org/keywords/bond-order","display_name":"bond order","score":0.7839999794960022},{"id":"https://openalex.org/keywords/organic-explosives","display_name":"organic explosives","score":0.7139999866485596},{"id":"https://openalex.org/keywords/potential-energy-curves","display_name":"potential energy curves","score":0.7319999933242798}],"concepts":[{"id":"https://openalex.org/C2777327210","wikidata":"https://www.wikidata.org/wiki/Q407733","display_name":"Nitromethane","level":2,"score":0.8174725770950317},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.778701901435852},{"id":"https://openalex.org/C2780639532","wikidata":"https://www.wikidata.org/wiki/Q7041427","display_name":"Nitro","level":3,"score":0.6195474863052368},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5999322533607483},{"id":"https://openalex.org/C36759035","wikidata":"https://www.wikidata.org/wiki/Q176848","display_name":"Pyrolysis","level":2,"score":0.5885194540023804},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5511741042137146},{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.541641354560852},{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.49654895067214966},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.49188804626464844},{"id":"https://openalex.org/C154238967","wikidata":"https://www.wikidata.org/wiki/Q12870","display_name":"Explosive material","level":2,"score":0.4578700065612793},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.4212809205055237},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.24960815906524658},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/prep.19970220612","doi":"https://doi.org/10.1002/prep.19970220612","is_oa":false,"landing_page_url":"https://doi.org/10.1002/prep.19970220612","pdf_url":null,"source":{"id":"https://openalex.org/S181849574","display_name":"Propellants Explosives Pyrotechnics","issn_l":"0721-3115","issn":["0721-3115","1521-4087"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Propellants, Explosives, Pyrotechnics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":9,"referenced_works":["https://openalex.org/W1600507024","https://openalex.org/W2011805684","https://openalex.org/W2077973224","https://openalex.org/W2085214715","https://openalex.org/W2117840508","https://openalex.org/W2951655345","https://openalex.org/W3217523046","https://openalex.org/W4241214627","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W158932396","https://openalex.org/W1973319205","https://openalex.org/W2024690816","https://openalex.org/W2149967621","https://openalex.org/W2069486870","https://openalex.org/W2083754146","https://openalex.org/W2008089569","https://openalex.org/W2002999479","https://openalex.org/W2053255955","https://openalex.org/W1986690334"],"abstract_inverted_index":{"Abstract":[0],"UHF":[1],"(Unrestricted":[2],"Hartree\u2010Fock)":[3],"Molecular":[4],"Orbital":[5],"calculations":[6,132],"have":[7,58],"been":[8,59],"first":[9],"performed":[10],"for":[11],"studying":[12],"the":[13,32,52,67,94,101,108],"pyrolysis":[14,54],"mechanism":[15],"of":[16,35,51,71,75,97,103,111],"five":[17,53],"compounds":[18,106],"(nitromethane,":[19],"methyl":[20,23],"nitrate,":[21],"nitroamine,":[22],"nitroamine":[24,105],"and":[25,41,48,107,125,130,135],"dimethyl":[26],"nitroamine)":[27],"containing":[28],"NO2":[29],"group":[30],"as":[31],"simple":[33],"models":[34],"organic":[36],"explosives":[37],"by":[38],"using":[39],"PM3":[40,129],"AM1":[42,131],"methods.":[43],"The":[44,61,118],"potential":[45],"energy":[46],"curves":[47],"activation":[49,62,109,126],"energies":[50,63,110,127],"reactions":[55,114],"(into":[56],"radicals)":[57],"obtained.":[60],"are":[64,133],"consistent":[65],"with":[66],"experimental":[68],"impact":[69],"sensitivity":[70],"these":[72],"three":[73,104],"kinds":[74],"explosives:":[76],"C\u2010nitro":[77],"<":[78,80],"N\u2010nitro":[79],"O\u2010nitro":[81],"compounds.":[82],"It":[83],"is":[84,88],"found":[85],"that":[86],"there":[87],"a":[89],"parallel":[90],"linear":[91],"relationship":[92],"between":[93,122],"bond":[95,99,123],"orders":[96,124],"N\uf8ffNO2":[98,116],"in":[100],"molecules":[102],"their":[112],"initiation":[113],"breaking":[115],"bond.":[117],"obtained":[119],"correlation":[120],"coefficients":[121],"from":[128],"0.9962":[134],"0.9999,":[136],"respectively.":[137]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}
