Two-dimensional energetic materials(2DEMs),characterized by their exceptional interlayer sliding properties,are recognized as exemplar of low-sensitivity energetic materials.However,the diversity of available 2DEMs is...Two-dimensional energetic materials(2DEMs),characterized by their exceptional interlayer sliding properties,are recognized as exemplar of low-sensitivity energetic materials.However,the diversity of available 2DEMs is severely constrained by the absence of efficient methods for rapidly predicting crystal packing modes from molecular structures,impeding the high-throughput rational design of such materials.In this study,we employed quantified indicators,such as hydrogen bond dimension and maximum planar separation,to quickly screen 172DEM and 16 non-2DEM crystal structures from a crystal database.They were subsequently compared and analyzed,focusing on hydrogen bond donor-acceptor combinations,skeleton features,and intermolecular interactions.Our findings suggest that theπ-πpacking interaction energy is a key determinant in the formation of layered packing modes by planar energetic molecules,with its magnitude primarily influenced by the strongest dimericπ-πinteraction(π-π2max).Consequently,we have delineated a critical threshold forπ-π2max to discern layered packing modes and formulated a theoretical model for predictingπ-π2max,grounded in molecular electrostatic potential and dipole moment analysis.The predictive efficacy of this model was substantiated through external validation on a test set comprising 31 planar energetic molecular crystals,achieving an accuracy of 84%and a recall of 75%.Furthermore,the proposed model shows superior classification predictive performance compared to typical machine learning methods,such as random forest,on the external validation samples.This contribution introduces a novel methodology for the identification of crystal packing modes in 2DEMs,potentially accelerating the design and synthesis of high-energy,low-sensitivity 2DEMs.展开更多
Methodology for the reliability analysis of hydraulic gravity dam is the key technology in current hydropower construction.Reliability analysis for the dynamical dam safety should be divided into two phases:failure mo...Methodology for the reliability analysis of hydraulic gravity dam is the key technology in current hydropower construction.Reliability analysis for the dynamical dam safety should be divided into two phases:failure mode identification and the calculation of the failure probability.Both of them are studied based on the mathematical statistics and structure reliability theory considering two kinds of uncertainty characters(earthquake variability and material randomness).Firstly,failure mode identification method is established based on the dynamical limit state system and verified through example of Koyna Dam so that the statistical law of progressive failure process in dam body are revealed; Secondly,for the calculation of the failure probability,mathematical model and formula are established according to the characteristics of gravity dam,which include three levels,that is element failure,path failure and system failure.A case study is presented to show the practical application of theoretical method and results of these methods.展开更多
基金support from National Natural Science Foundation of China(Grant Nos.22275145,22305189and 21875184)Natural Science Foundation of Shaanxi Province(Grant Nos.2022JC-10 and 2024JC-YBQN-0112).
文摘Two-dimensional energetic materials(2DEMs),characterized by their exceptional interlayer sliding properties,are recognized as exemplar of low-sensitivity energetic materials.However,the diversity of available 2DEMs is severely constrained by the absence of efficient methods for rapidly predicting crystal packing modes from molecular structures,impeding the high-throughput rational design of such materials.In this study,we employed quantified indicators,such as hydrogen bond dimension and maximum planar separation,to quickly screen 172DEM and 16 non-2DEM crystal structures from a crystal database.They were subsequently compared and analyzed,focusing on hydrogen bond donor-acceptor combinations,skeleton features,and intermolecular interactions.Our findings suggest that theπ-πpacking interaction energy is a key determinant in the formation of layered packing modes by planar energetic molecules,with its magnitude primarily influenced by the strongest dimericπ-πinteraction(π-π2max).Consequently,we have delineated a critical threshold forπ-π2max to discern layered packing modes and formulated a theoretical model for predictingπ-π2max,grounded in molecular electrostatic potential and dipole moment analysis.The predictive efficacy of this model was substantiated through external validation on a test set comprising 31 planar energetic molecular crystals,achieving an accuracy of 84%and a recall of 75%.Furthermore,the proposed model shows superior classification predictive performance compared to typical machine learning methods,such as random forest,on the external validation samples.This contribution introduces a novel methodology for the identification of crystal packing modes in 2DEMs,potentially accelerating the design and synthesis of high-energy,low-sensitivity 2DEMs.
基金Projects(51021004,51379141)supported by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China
文摘Methodology for the reliability analysis of hydraulic gravity dam is the key technology in current hydropower construction.Reliability analysis for the dynamical dam safety should be divided into two phases:failure mode identification and the calculation of the failure probability.Both of them are studied based on the mathematical statistics and structure reliability theory considering two kinds of uncertainty characters(earthquake variability and material randomness).Firstly,failure mode identification method is established based on the dynamical limit state system and verified through example of Koyna Dam so that the statistical law of progressive failure process in dam body are revealed; Secondly,for the calculation of the failure probability,mathematical model and formula are established according to the characteristics of gravity dam,which include three levels,that is element failure,path failure and system failure.A case study is presented to show the practical application of theoretical method and results of these methods.
