Accelerating the Design of High-Energy-Density Hydrocarbon Fuels by Learning from the Data DOI Creative Commons
Linyuan Wen,

Shiqun Shan,

Weipeng Lai

et al.

Molecules, Journal Year: 2023, Volume and Issue: 28(21), P. 7361 - 7361

Published: Oct. 31, 2023

In the ZINC20 database, with aid of maximum substructure searches, common substructures were obtained from molecules high-strain-energy and combustion heat values, further provided domain knowledge on how to design high-energy-density hydrocarbon (HEDH) fuels. Notably, quadricyclane syntin could be topologically assembled through these substructures, corresponding schemes guided 20 fuel (ZD-1 ZD-20). The properties evaluated by using group-contribution methods density functional theory (DFT) calculations, where ZD-6 stood out due high volumetric net combustion, specific impulse, low melting point, acceptable flash point. Based neural network model for evaluating synthetic complexity (SCScore), estimated value was close that syntin, indicating comparable syntin. This work not only provides as a potential HEDH fuel, but also illustrates superiority learning strategies data in increasing understanding structure performance relationships accelerating development novel

Language: Английский

Advancements in methodologies and techniques for the synthesis of energetic materials: A review DOI Creative Commons
Wei Du, Lei Yang, Jing Feng

et al.

Energetic Materials Frontiers, Journal Year: 2024, Volume and Issue: unknown

Published: June 1, 2024

Recent years have witnessed significant advancements in methodologies and techniques for the synthesis of energetic materials, which are expected to shape future manufacturing applications. Techniques including continuous flow chemistry, electrochemical synthesis, microwave-assisted biosynthesis been extensively employed pharmaceutical fine chemical industries and, gratifyingly, found broader This review comprehensively introduces recent utilization these emerging techniques, aiming provide a catalyst development novel green methods synthesizing materials.

Language: Английский

Citations

6
A Novel Bipolar Surfactant, BETX, for Selective Flotation of Chalcopyrite: Folding-Synergistic Mechanism Based on Intramolecular Weak Interactions DOI
Qiyang Lin, Jia Yang, Shuai Wang

et al.

Industrial & Engineering Chemistry Research, Journal Year: 2024, Volume and Issue: 63(7), P. 3114 - 3126

Published: Feb. 7, 2024

Surfactants with multiple polar groups have shown promising applications, while the molecular mechanism that distinguishes them from conventional surfactants remains unclear. Herein, a novel surfactant, BETX, which contains two was designed, and effect of intramolecular interaction on its elucidated. MD simulations, DFT calculations, UV spectroscopy revealed BETX molecules fold due to π–π stacking various other weak interactions, enhances binding ability Cu2+ reducing Fe3+. Interestingly, synergism ionic xanthate nonionic thionocarbamate enables react in aqueous solutions. This selective synergistic behavior endowed excellent flotation for chalcopyrite, dosage an order magnitude lower than traditional collectors. ToF-SIMS, FTIR, XPS demonstrated interacts chalcopyrite through group deprotonated group. Each N S atom molecule can form chemical bonds copper sites. Comparative assessments between unfolded bipolar rigid structures confirmed reinforcing folding molecules. The revelation this folding-synergistic holds profound significance, offering crucial insights into operational mechanisms multipolar facilitating precise design future advancements.

Language: Английский

Citations

5
The influence of the number of fluorine atoms on the properties of energetic materials DOI
Cong Li, Zujia Lu,

Shao-qun Li

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139246 - 139246

Published: July 14, 2024

Language: Английский

Citations

1
Data-Driven Combinatorial Design of Highly Energetic Materials DOI Creative Commons
Linyuan Wen, Yinglei Wang, Yingzhe Liu

et al.

Accounts of Materials Research, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 4, 2024

ConspectusIn this Account, we present a comprehensive overview of recent advancements in applying data-driven combinatorial design for developing novel high-energy-density materials. Initially, outline the progress energetic materials (EMs) development within framework four scientific paradigms, with particular emphasis on opportunities afforded by evolution computer and data science, which has propelled theoretical EMs into new era development. We then discuss structural features typical such as TNT, RDX, HMX, CL-20, namely, "scaffolds + functional groups" characteristic, underscoring efficacy approach constructing EMs. It been discerned that those modifications to scaffolds are primary driving force behind enhancement EMs' properties.Subsequently, introduce three distinct strategies EMs, each different scaffold construction. These follows: (1) known strategy identify fused cyclic containing oxazole or oxadiazole structures from other fields via database screening employ high-throughput groups (and oxadiazole)-based EMs; (2) semiknown construct integrating realize bridged through combination groups; (3) unknown build caged models quantitative characterization, database, substituting atoms substructures, combine zero oxygen balance Employing proposed strategies, capacity reaches an impressive scale 107 molecules, significantly increasing probability obtaining high-performance Furthermore, incorporation property assessment based machine learning density theory achieved between computational accuracy speed. Statistical analysis virtual revealed advantages bicyclic tri- tetrasubstituted position construction high-energy easily synthesizable Additionally, have successfully applied multifunctional modular materials, resulting successful synthesis target compounds, validating effectiveness approaches.Lastly, current state and, light multifaceted criteria required explore feasibility multiobjective optimization methods Pareto optimization. Moreover, envision application generative subsequent anticipate Account will provide valuable insights integration technologies methodologies could play increasingly significant role future discovery

Language: Английский

Citations

1
Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2 DOI
Andrew L. Ferguson, Jim Pfaendtner

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(27), P. 6435 - 6438

Published: July 11, 2024

Language: Английский

Citations

1
Expanding the π -conjugate structures: Synthesis of High-Energy and Insensitive Tricyclic Fused Energetic Material DOI

Ruyi Lu,

Guangyuan Zhang,

Shuaijie Jiang

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139551 - 139551

Published: Aug. 8, 2024

Language: Английский

Citations

0
Thermal and Pyrolysis Research on the Super Heat‐Resistant Energetic Structure of Bis[1,2,4]triazolo[1,5‐b;5’,1’‐f][1,2,4,5]tetrazine‐2,7‐diamine DOI
Jing Zhou,

Xiaochen Bu,

Jun-Lin Zhang

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 19, 2024

Abstract Thermal stability of energetic materials determines their applicability under high temperature conditions, while few could achieve thermal decomposition peak temperatures above 450°C. Based on a novel nitrogen‐rich fused heterocyclic skeleton, bis[1,2,4]triazolo[1,5‐b;5’,1’‐f][1,2,4,5]tetrazine‐2,7‐diamine (DATC) demonstrated super compared to traditional heat‐resistant structures. Herein, detailed exploration was conducted the behaviors and properties DATC through conventional methods combined with tandem techniques, including in‐situ FTIR DSC/TG‐FTIR‐MS quadruple analysis. The experimental results were those 2,2’,4,4’,6,6’‐hexanitrostilbene (HNS) 3,5‐dinitro‐N,N’‐bis(2,4,6‐trinitrophenyl)pyridine‐2,6‐diamine (PYX), two famous widely applied. major exothermic found around 479°C heating rate 10°C ⋅min −1 corresponding onset 430°C. process most likely initiated from decompositions amino groups further destructed molecular which lead series fragments NH 2 (m/z=16), CN (m/z=26), HCN (m/z=27), N (m/z=28), H (m/z=30), (m/z=42), HN 3 (m/z=43), C (m/z=52). Obviously, do not contribute much DATC's performances, condensation triazole moieties result in great skeleton. Both mechanism different HNS PYX.

Language: Английский

Citations

0
Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2 DOI
Andrew L. Ferguson, Jim Pfaendtner

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(27), P. 5225 - 5228

Published: July 11, 2024

Language: Английский

Citations

0
Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2 DOI
Andrew L. Ferguson, Jim Pfaendtner

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(27), P. 11079 - 11082

Published: July 11, 2024

Language: Английский

Citations

0
High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties DOI Creative Commons
Youhai Liu, Fusheng Yang, Wenquan Zhang

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(33), P. 23672 - 23682

Published: Jan. 1, 2024

Finding novel energetic materials with good comprehensive performance has always been challenging because of the low efficiency in conventional trial and error experimental procedure. In this paper, we established a deep learning model high prediction accuracy using embedded features Directed Message Passing Neural Networks. The combined high-throughput screening was shown to facilitate rapid discovery fused [5,5] biheterocyclic energy excellent thermal stability. Density Functional Theory (DFT) calculations proved that performances targeting molecules are consistent predicted results from model. Furthermore, 6,7-trinitro-3H-pyrrolo[1,2-b][1,2,4]triazo-5-amine both detonation properties stability screened out, whose crystal structure intermolecular interactions were also analyzed.

Language: Английский

Citations

0