Directional Interactions of alpha-Particles with FOX-7. A DFT Study

Date

2015-04-01

Author

Türker, Burhan Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

44
views

0
downloads

FOX-7 is exposed to the effects of -particles from selected directions of approach. Various energies and properties of these composite FOX-7 systems (FOX-7+-particle) are obtained. The effect of -particles on FOX-7 is drastic. The CC double bond turns into a single bond and one of the CNO2 bonds highly elongates. The approach from the side of amino groups results more stable composite system compared to the approach from the side of nitro groups.

Subject Keywords

Fox-7, Diamino-dinitroethene, -Particle, Explosives, Density functional calculations (DFT)

URI

https://hdl.handle.net/11511/57346

Journal

PROPELLANTS EXPLOSIVES PYROTECHNICS

DOI

https://doi.org/10.1002/prep.201400178

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study Kizilkaya, Ali Can; Senkan, Selim; Önal, Işık (2010-09-01) Propylene epoxidation reactions are carried out on Ru-Cu(1 1 1) and Cu(1 1 1) surfaces with periodic density functional theory (DFT) calculations. Ru-Cu(1 1 1) surface is modeled as Cu(1 1 1) monolayer totally covering the Ru(0 0 0 1) surface underneath, in accordance with the literature. It is shown that the Ru-Cu(1 1 1) surface is ineffective for propylene oxide formation since it has a lower energy barrier (0.48 eV) for the stripping of the allylic hydrogen of propylene and a higher energy barrier (0.92 ...
Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods Marıon, Antoıne; Ruiz-Lopez, Manuel F.; Ingrosso, Francesca (2014-07-21) In this work, we present a study of the ability of different semiempirical methods to describe intermolecular interactions in water solution. In particular, we focus on methods based on the Neglect of Diatomic Differential Overlap approximation. Significant improvements of these methods have been reported in the literature in the past years regarding the description of non-covalent interactions. In particular, a broad range of methodologies has been developed to deal with the properties of hydrogen-bonded s...
An ab initio surface study of FeTi for hydrogen storage applications Izanlou, Afshin; Aydınol, Mehmet Kadri; Department of Metallurgical and Materials Engineering (2009) In this study, the effect of surface crystallography on hydrogen molecule adsorption properties on FeTi surfaces is presented. Furthermore, the substitutional adsorption of 3d-transition metals on (001), (110) and (111) surfaces of FeTi is studied. Using ab initio pseudopotential methods, the adsorption energies of hydrogen and 3d-transition metals are calculated. In substitutional adsorption of 3d-transition metals, Fe-terminated (111) and Ti-terminated (001) surfaces, are found to express the lowest adsor...
A density functional theory study of propylene epoxidation on RuO2(110) surface Atmaca, Deniz Onay; Duzenli, Derya; Ozbek, M. Olus; Önal, Işık (2016-11-01) Propylene epoxidation is investigated on RuO2(110) and oxygen added RuO2-O-ot(110) surfaces by periodic DFT computational method. The desired product propylene oxide (PO) as well as the undesired products acetone (AC) or propionaldehyde (PA) form on both surfaces through either surface intermediate oxometallopropylene (OMMP) or direct oxygen insertion mechanisms. On RuO2(110) surface, nucleophilic lattice oxygen at bridge position (O-br) favors the stable surface intermediate mechanism where high energy req...
Critical behavior of the spontaneous polarization and the dielectric susceptibility close to the cubic-tetragonal transition in BaTiO3 Yurtseven, Hasan Hamit (2015-09-01) Using Landau mean field model, the spontaneous polarization and the dielectric susceptibility are analyzed as functions of temperature and pressure close to the cubic-tetragonal (ferroelectric-paraelectric) transition in BaTiO3. From the analysis of the dielectric susceptibility and the spontaneous polarization, the critical exponents are deduced in the classical and quantum limits for BaTiO3. From the critical behavior of the dielectric susceptibility, the spontaneous polarization can be described for the ...

Citation Formats

B. L. Türker, “Directional Interactions of alpha-Particles with FOX-7. A DFT Study,” PROPELLANTS EXPLOSIVES PYROTECHNICS, pp. 180–184, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57346.