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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

Naserifar, Saber and Zybin, Sergey and Ye, Cai-Chao and Goddard, William A., III (2016) 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. Journal of Materials Chemistry A, 4 (4). pp. 1264-1276. ISSN 2050-7488. https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615

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Abstract

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) were suggested by Klapötke et al. as candidates for green high energy density materials (HEDM), but a successful synthesis has not yet been reported. In order to predict the properties of these systems, we used quantum mechanics (PBE flavor of density functional theory) to predict the most stable conformations of MTO and MTO3N and their optimum packing into the most stable crystal structures. We found that MTO has the P2_1 space-group with a density of ρ = 1.92 g cm^(−3) while MTO3N has the P2_1/c space-group with a density of ρ = 2.10 g cm^(−3). The heats of reaction (ΔH_(rxn)) were computed to be 1036 kcal kg^(−1) for MTO, 1412 kcal kg^(−1) for MTO3N, and 1653 kcal kg^(−1) for a mixture of them. These properties are comparable to those of such other useful energetic materials as RDX (ρ = 1.80 g cm^(−3), ΔH_(rxn) = 1266 kcal kg^(−1)), HMX, and PETN, making MTO and MTO3N excellent candidates for environmentally friendly HEDMs. In addition, we predicted the stability of –NH_2, –NO, and –NO_2 groups in water solution. We also show that the ReaxFF-lg reactive FF leads to an accurate description of the structural properties of MTO and MTO3N crystals making it practical to carry out large-scale reactive molecular dynamics simulations practical for these systems to determine the sensitivity and performance (CJ point calculation and velocity) under shear, shock, and thermal loads.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1039/C5TA06426KDOIArticle
http://pubs.rsc.org/en/Content/ArticleLanding/2016/TA/c5ta06426kPublisherArticle
http://www.rsc.org/suppdata/c5/ta/c5ta06426k/c5ta06426k1.pdfPublisherSupplementary Information
ORCID:
AuthorORCID
Naserifar, Saber0000-0002-1069-9789
Ye, Cai-Chao0000-0002-9197-8922
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2015 The Royal Society of Chemistry. Received 15 Aug 2015, Accepted 02 Nov 2015. First published online 09 Nov 2015. This work was supported by the ONR (N00014-12-1-0538, Dr Cliff Bedford).
Funders:
Funding AgencyGrant Number
Office of Naval Research (ONR)N00014-12-1-0538
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1202
Issue or Number:4
Record Number:CaltechAUTHORS:20160105-103711615
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615
Official Citation: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 Saber Naserifar, Sergey Zybin, Cai-Chao Ye and William A. Goddard III J. Mater. Chem. A, 2016,4, 1264-1276 DOI: 10.1039/C5TA06426K, Paper First published online : 09 Nov 2015
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:63376
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:05 Jan 2016 20:03
Last Modified:03 Oct 2019 09:27

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