Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling-Reference-Cited by-同舟云学术

Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

Published:2016 Issue:4 Volume:4 Page:1264-1276
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Naserifar Saber¹²³⁴,Zybin Sergey¹²³⁴,Ye Cai-Chao¹²³⁴⁵^ORCID,Goddard III William A.¹²³⁴

Affiliation:

1. Materials and Process Simulation Center

2. California Institute of Technology

3. Pasadena

4. California 91125

5. Key Laboratory of Soft Chemistry and Functional Materials of MOE

Abstract

Structures and properties of new green energetic materials: I. MTO (P2₁): ρ=1.92 g cm^-3, ΔH_rxn = 1036 kcal kg^-1 II. MTO3N (P2₁/c): ρ=2.1 g cm^-3, ΔH_rxn =1412 kcal kg^-1.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/TA/C5TA06426K

Reference53 articles.

1. J. Akhavan , The Chemistry of Explosives, Royal Society of Chemistry, 2011

2. R. Meyer , J.Köhler and A.Homburg, Explosives, John Wiley & Sons, 2008

3. Theoretical ab Initio Study of CN2O3 Structures: Prediction of New High-Energy Molecules

4. T. M. Klapötke , personal communication, 2014

5. Crystal structure prediction from first principles

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