The properties of energetic materials : sensitivity, physical and thermodynamic properties

209 Pages·2018·4.892 MB·English

by  Mohammad Hossein Keshavarz, Thomas M. Klapötke

Keshavarz,Klapötke
ThePropertiesofEnergeticMaterials
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Mohammad H. Keshavarz, Thomas M. Klapötke
The Properties
of Energetic
Materials
|
Sensitivity, Physical and Thermodynamic Properties
Authors
Prof.Dr.MohammedHosseinKeshavarz
Malek-ashtarUniversityofTechnology
DepartmentofChemistry
83145115Shahin-shahr,Iran
[email protected]
Prof.Dr.ThomasM.Klapötke
Ludwig-Maximilians-Universität
DepartmentofChemistry/
EnergeticMaterialsResearch
Butenandstr.5–13
81377Munich,Germany
[email protected]
ISBN978-3-11-052187-0
e-ISBN(PDF)978-3-11-052188-7
e-ISBN(EPUB)978-3-11-052195-5
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Preface
Forachemistwhoisconcernedwiththesynthesisofnewenergeticcompounds,it
is essentialto be able to assessphysical and thermodynamicproperties, as well as
the sensitivity of possible new energetic compounds before synthesis is attempted.
Variousapproacheshavebeendevelopedtopredictimportantaspectsofthephysical
andthermodynamicpropertiesofenergeticmaterialsincluding(butnotexclusively):
crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy
ofsublimationofanorganicenergeticcompound.Sinceanorganicenergeticmate-
rial consists of metastable molecules capable of undergoing very rapid and highly
exothermicreactions,manymethodshavebeendevelopedtoestimatethesensitivity
ofanenergeticcompoundwithrespecttodetonation-causingexternalstimulisuchas
heat,friction,impact,shock,andelectrostaticdischarge.Thisbookintroducesthese
methodsanddemonstratesthosemethodswhichcanbeeasilyapplied.
https://doi.org/10.1515/9783110521887-001

About the authors
MohammadHosseinKeshavarz,bornin1966,studiedchemistryatShirazUniver-
sityandreceivedhisBScin1988.HealsoreceivedaMScandPhDatShirazUniversity
in1991and1995.From1997until2008,hewasAssistantProfessor,AssociateProfessor
andProfessorofPhysicalChemistryattheUniversityofMalek-ashtarinShahin-shahr
of Iran. Since 1997 he is Lecturer and researcher at the Malek-ashtar University of
Technology,Iran.HeistheeditoroftworesearchjournalsinthePersianlanguage.
Keshavarz has published over 250 scientific papers in international peer reviewed
journals,3bookchaptersandfivebooksinthefieldoftheassessmentofenergetic
materials(fourbooksinPersianlanguageandonebookinEnglishlanguage).
ThomasM.KlapötkereceivedhisPhDin1986(TUBerlin),post-docinFredericton,
NewBrunswick,habilitationin1990(TUBerlin).From1995until1997Klapötkewas
RamsayProfessorofChemistryattheUniversityofGlasgowinScotland.Since1997
hehasheldtheChairofInorganicChemistryatLMUMunich.In2009Klapötkewas
appointedaVisitingProfessoratCECD,UniversityofMarylandandin2014hewas
appointedaAdjunctProfessorattheUniversityofRhodeIsland.KlapötkeisaFellow
oftheRSC(C.Sci.,C.Chem.F.R.S.C.),amemberoftheACSandtheFluorineDivision
oftheACS,amemberoftheGDCh,andaLifeMemberofboththeIPSandtheNa-
tionalDefenseIndustrialAssociation.MostofKlapötke’sscientificcollaborationsare
betweenLMUandARL(USArmyResearchLaboratory)inAberdeen,MDandARDEC
(ArmamentResearchDevelopmentandEngineeringCenter)inPicatinny,NJ.Klapötke
alsocollaborateswithERDCinChampaign,IL.AndProfAng,How-Ghee(NTU,Sin-
gapore). He is the executive editor of Zeitschrift für Anorganische und Allgemeine
Chemie, the Subject Editor in the area of explosives synthesis of the Central Euro-
pean Journal of Energetic Materials and an editorial board member of Propellants,
Explosives and Pyrotechnics (PEP), Journal of Energetic Materials, the Engineering
JournalofTheMilitaryTechnicalCollege(EJMTC),theChineseJournalofExplosives
and Propellants and the International Journal of Energetic Materials and Chemical
Propulsion(IJEMCP).Klapötkehaspublishedover750papers,30bookchaptersand
12books.

Contents
Preface|v
Abouttheauthors|vii
1 Crystaldensity|1
1.1 Quantummechanicalapproach|2
1.2 Empiricalmethodsforthecalculationofthecrystaldensity
ofdifferentclassesofenergeticmaterials|3
1.2.1 Nitroaromaticenergeticcompounds|3
1.2.2 Acyclicandcyclicnitramines,nitrateestersandnitroaliphatic
compounds|5
1.2.3 Improvedmethodforthepredictionofthecrystaldensities
ofnitroaliphatics,nitrateestersandnitramines|6
1.2.4 Reliablecorrelationforthepredictionofthecrystaldensities
ofpolynitroarenesandpolynitroheteroarenes|8
1.2.5 Theextendedcorrelationforthepredictionofthecrystaldensity
ofenergeticcompounds|9
1.2.6 Energeticazidocompounds|11
1.3 Empiricalmethodsfortheassessmentofthecrystaldensity
ofhazardousionicmolecularenergeticmaterialsusingthe
molecularstructures|13
1.3.1 Twogeneralempiricalmethods|13
1.3.2 Theeffectsofvarioussubstituentsonthedensityoftetrazoliumnitrate
salts|14
2 Heatofformation|17
2.1 Condensedandgasphaseheatsofformation
ofenergeticcompounds|17
2.1.1 QM,MMandGAapproaches|17
2.1.2 EmpiricalapproachesorQSPRmethodsonthebasis
ofstructuralparameters|19
2.2 Energeticcompoundswithhighnitrogencontents|31
2.2.1 Usingthemolecularstructure|31
2.2.2 Gasphaseinformation|32
3 Meltingpoint|35
3.1 GAV,QSPRandquantummechanicalmethods|35
3.2 Simpleempiricalmethodsonthebasisofmolecularstructure|36
3.2.1 Nitroaromaticcompounds|37