Balanced design for the feasible super rocket fuels: A first-principle study on gauche CHN7 and CHN3

Tao Yu; Maohua Lin; Bo Wu; Jintian Wang; Chi-Tay Tsai

doi:10.1016/j.jmgm.2018.05.004

Balanced design for the feasible super rocket fuels: A first-principle study on gauche CHN₇ and CHN₃

J Mol Graph Model. 2018 Sep:84:10-17. doi: 10.1016/j.jmgm.2018.05.004. Epub 2018 May 16.

Authors

Tao Yu¹, Maohua Lin², Bo Wu³, Jintian Wang⁴, Chi-Tay Tsai⁵

Affiliations

¹ Colleges and Universities of Fujian Province Key Laboratory of Eco-Materials Advanced Technology, Fuzhou University, Fuzhou 350100, PR China; State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, PR China; Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, PR China. Electronic address: fischer@wo.cn.
² Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, PR China; Department of Ocean and Mechanical Engineering, Florida Atlantic University, Boca Raton, FL 33431, USA.
³ Colleges and Universities of Fujian Province Key Laboratory of Eco-Materials Advanced Technology, Fuzhou University, Fuzhou 350100, PR China; Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, PR China. Electronic address: wubo@fzu.edu.cn.
⁴ Colleges and Universities of Fujian Province Key Laboratory of Eco-Materials Advanced Technology, Fuzhou University, Fuzhou 350100, PR China; Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, PR China.
⁵ Department of Ocean and Mechanical Engineering, Florida Atlantic University, Boca Raton, FL 33431, USA.

PMID: 29793214
DOI: 10.1016/j.jmgm.2018.05.004

Abstract

On the basis of the framework of cubic gauche nitrogen (cg-N), six one-eighth methanetriyl groups (>CH-) substitutes and fifteen one-fourth >CH- substitutes were optimized using the first-principle calculations based on density functional theory (DFT). Both one-eighth and one-fourth substitutes still keep the gauche structures with the simple formula CHN₇ and CHN₃, respectively. The most thermodynamic stable gauche CHN₇ and CHN₃ are P2₁ qtg-C₂H₂N₁₄ I and P2₁ qtg-C₄H₄N₁₂ III, respectively. No probability density of C-C single bonds and high probability densities of C-N-C structures were found in the two substitutes. Although gauche CHN₇ and CHN₃ lose energy density in contrast to cg-N, they win kinetic stability and combustion temperature (T_c). Thus, they are more feasible than cg-N, and more effective than the traditional rocket fuels.

Keywords: Density functional theory; High energy density materials; Nitrogen-rich substances; Specific impulse.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Carbon / chemistry*
Hydrogen / chemistry*
Models, Molecular*
Molecular Conformation
Molecular Structure
Nitrogen / chemistry*
Organic Chemicals / chemistry*

Substances

Organic Chemicals
Carbon
Hydrogen
Nitrogen