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Potentialytan av N8: En kvantkemisk studie
KTH, School of Chemical Science and Engineering (CHE).
2015 (Swedish)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Potential Energy Surface of N8: A Quantum Chemical Study (English)
Abstract [en]

In this study, quantum chemical methods have been used to study two isomers of the proposed high energy density material N8. It has been suggested as a green substitute for conventional solid rocket fuel. Several techniques were used to study the barrier height towards decomposition along reaction path of four N8 isomers. The potential energy surfaces around the transition states of two of the isomers were further investigated. Results show that the bond length of the isomers may have been overestimated, and one of the isomers has a lower barrier and may have a more complicated reaction route. Furthermore, there is a rather large difference in barrier height between calculations at the CCSD and CCSD(T) levels of theory

Abstract [sv]

I den här studien har kvantkemiska beräkningsmetoder använts för att studera två isomerer av N8. På grund av sitt höga energiinnehåll har N8 föreslagits som ett grönt alternativ till konventionellt fast racketbränsle. Flera tekniker har använts för att studera barriären för nedbrytning utefter reaktionskoordinaten för fyra N8-isomerer. Potentialytan runt aktiveringstillståndet för två av isomererna studerades närmare. Resultaten visar att bindningslängden hos isomererna kan ha överskattats och en av isomererna har en lägre barriär samt kan ha en mer komplicerad reaktionsväg. Vidare är det en tämligen stor skillnad i aktiveringsenergi mellan CCSD- och CCSD(T)- nivåerna.

Place, publisher, year, edition, pages
2015. , 24 p.
Keyword [en]
N8, Polynitrogen, High energy density material, HDEM, Diazidyldiazene, Extrapolation, Unrestricted, Gaussian 09, IRC
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-172362OAI: oai:DiVA.org:kth-172362DiVA: diva2:849437
Available from: 2015-08-28 Created: 2015-08-19 Last updated: 2015-08-28Bibliographically approved

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