High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties-Reference-Cited by-同舟云学术

High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties

Published:2024 Issue:33 Volume:14 Page:23672-23682
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Liu Youhai¹,Yang Fusheng¹^ORCID,Zhang Wenquan²^ORCID,Xia Honglei²,Wu Zhen¹,Zhang Zaoxiao¹

Affiliation:

1. School of Chemical Engineering and Technology, Xi'an Jiaotong University, Xi'an 710049, China

2. Research Center of Energetic Material Genome Science, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, P. R. China

Abstract

In this study, we used D-MPNN embedded with features to rapid discovery of 6,7-trinitro-3H-pyrrolo[1,2-b][1,2,4]triazo-5-amine with high energy and excellent thermal stability. DFT calculations prove the performances of the targeting molecule.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/RA/D4RA03233K

Reference57 articles.

1. 1,3-Bis(nitroimido)-1,2,3-triazolate Anion, theN-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials

2. Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C–N linked bistetrazolate energetic materials

3. Synthesis and Investigation of Advanced Energetic Materials Based on Bispyrazolylmethanes

4. 3,3′-Azobis(6-amino-1,2,4,5-tetrazine): A Novel High-Nitrogen Energetic Material

5. 3,3′-Dinitroamino-4,4′-azoxyfurazan and Its Derivatives: An Assembly of Diverse N–O Building Blocks for High-Performance Energetic Materials