Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity

2014 ◽  
Vol 118 (41) ◽  
pp. 23487-23498 ◽  
Author(s):  
Xiangyu Liu ◽  
Zhiyong Su ◽  
Wenxin Ji ◽  
Sanping Chen ◽  
Qing Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Physicochemical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
High Energy Density Materials ◽  
Theory Calculation

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 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 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.

Sign in / Sign up

Export Citation Format

Share Document