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

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
Mechanism of Chemically Induced Structural Evolution of Lead Azide under Hygrothermal Condition DOI
Chuan Hu, Yuewen Lu, Qian Yu

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 4, 2025

Aging behavior of pyrotechnic agents is a serious threat to the reliability practical application products, while multiple environmental factors make it challenging characterize aging mechanism agents. This paper explored process LA in four hygrothermal environments with morphology and structure analysis techniques. underwent three stages: rapid surface reaction H2O CO2, interior hydrolysis by H2O, CO2 lead oxides. The cavity structures formed during LA's structural evolution reduced its energy density, causing increased dissipation under mechanical stimuli preventing ignition. Further, reactions inert compounds resisted electrostatic ignition, leading agent failure. comprehensive study provided solid foundation for understanding multistress environments, offering valuable insights into safe storage handling.

Language: Английский

Citations

0
Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules DOI Creative Commons

Peihao Cheng,

Yunhe Jin, Dongqi Wang

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(15), P. 11645 - 11654

Published: Jan. 1, 2025

This study combined quantum chemical calculations and machine learning models to identify three bistetrazole-based energetic molecules with high potential from a set of 35 322 molecules.

Language: Английский

Citations

0
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