scholarly journals A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength

2021 ◽  
Vol 23 (7) ◽  
pp. 4353-4364
Author(s):  
Qun Wei ◽  
Ying Yang ◽  
Alexander Gavrilov ◽  
Xihong Peng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Energy Density ◽  
Mechanical Strength ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
High Energy ◽  
High Energy Density ◽  
Two Dimensional ◽  
Functional Theory

The existence of a new two dimensional CN2 structure was predicted using ab initio molecular dynamics (AIMD) and density-functional theory calculations.

scholarly journals Density Functional Theory Calculations on Nitrated Boroxines as Possible High Energy-Density Materials

2017 ◽  
Vol 117 (2) ◽  
pp. 27 ◽  
Author(s):  
Lisa M. Ina ◽  
David W. Ball
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Minimum Energy ◽  
Normal Modes ◽  
Density Functional Theory Calculations ◽  
Combustion Products ◽  
High Energy ◽  
High Energy Density ◽  
Energy Materials ◽  
Functional Theory

Density functional theory calculations were performed on a series of nitroboroxine molecules (cyclo-[BO]3-[NO2]xH3-x, x = 1 – 3) to determine their thermodynamic properties and assess them as potential high energy materials.  Minimum-energy geometries of four boroxine molecules were determined, along with their normal modes of vibration.  Analysis of the energies of the molecules and their possible decomposition and combustion products suggests an energy contact comparable to that of TNT.

scholarly journals DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges

2020 ◽  
Vol 22 (19) ◽  
pp. 10412-10425 ◽  
Author(s):  
Kevin Leung
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Lithium Batteries ◽  
Material Properties ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
Storage Devices ◽  
Dft Modelling

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.

scholarly journals Combination High Energy with Stability: Polynitrogen Explosives N14 and N18

2018 ◽  
Author(s):  
Jifeng Chen ◽  
Yi Yu ◽  
Yuchuan Li ◽  
Siping Pang
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Performance ◽  
Functional Theory ◽  
Good Balance ◽  
Energy Gaps ◽  
High Energy Density Materials

Novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance and stabilities were calculated employing density functional theory (DFT). Calculations reveals that they have a good balance between high energy and stability. Their energy gaps between LUMO and HOMO are all lower than that of TATB, while their impact sensitivity h50% is estimated close to that of RDX. Concerning energy, detonation performance of the N14 (P = 43.6 GPa, D = 10040 m/s, Q = 2214 cal/g) and the N18 (P = 37.4 GPa, D = 9400 m/s, Q = 2114 cal/g) are comparable to CL-20.

scholarly journals Triaminotrinitrobenzene Isomers - A DFT Treatment

2018 ◽  
pp. 1-18
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
High Energy Density Material

1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.

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