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
Vertical hot ring rolling(VHRR) process has the characteristics of nonlinearity,time-variation and being susceptible to disturbance.Furthermore,the ring's growth is quite fast within a short time,and the rolled ri...Vertical hot ring rolling(VHRR) process has the characteristics of nonlinearity,time-variation and being susceptible to disturbance.Furthermore,the ring's growth is quite fast within a short time,and the rolled ring's position is asymmetrical.All of these cause that the ring's dimensions cannot be measured directly.Through analyzing the relationships among the dimensions of ring blanks,the positions of rolls and the ring's inner and outer diameter,the soft measurement model of ring's dimensions is established based on the radial basis function neural network(RBFNN).A mass of data samples are obtained from VHRR finite element(FE) simulations to train and test the soft measurement NN model,and the model's structure parameters are deduced and optimized by genetic algorithm(GA).Finally,the soft measurement system of ring's dimensions is established and validated by the VHRR experiments.The ring's dimensions were measured artificially and calculated by the soft measurement NN model.The results show that the calculation values of GA-RBFNN model are close to the artificial measurement data.In addition,the calculation accuracy of GA-RBFNN model is higher than that of RBFNN model.The research results suggest that the soft measurement NN model has high precision and flexibility.The research can provide practical methods and theoretical guidance for the accurate measurement of VHRR process.展开更多
土壤是具有高度异质性的复合体。早期的数字土壤制图研究主要关注水平方向的土壤空间变异和制图,对垂直方向空间变异和土壤三维制图考虑较少。近年来,三维地理信息技术和对地观测与探测技术的快速发展,极大地促进了土壤三维空间数据获...土壤是具有高度异质性的复合体。早期的数字土壤制图研究主要关注水平方向的土壤空间变异和制图,对垂直方向空间变异和土壤三维制图考虑较少。近年来,三维地理信息技术和对地观测与探测技术的快速发展,极大地促进了土壤三维空间数据获取、三维空间推测、三维数据模型、三维模型构建和可视化方法等方面的研究。本文对三维空间土壤推测与土壤模型构建的已有方法进行梳理和评述,以期为三维数字土壤制图的应用和发展提供建议。以三维土壤制图、三维GIS、三维数据模型、三维地质建模、三维可视化、土壤空间变异、空间推测、克里格插值、土壤-景观分析、深度函数、机器学习、地统计学、随机模拟等为关键词检索Web of Science数据库,基于相关度、引用率和文献来源等因素进一步筛选出重点文献进行分析。归纳整理了土壤空间变异性、三维空间土壤推测、三维空间数据模型和三维模型构建等关键技术的现有研究体系,对各种三维推测和建模方法的优缺点和适用场景作出评价。针对目前研究中存在的垂直方向土壤数据稀少、土壤三维推测精度低、三维模型质量待提高等问题,提出一些可行的研究思路。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Project(51205299)supported by the National Natural Science Foundation of ChinaProject(2015M582643)supported by the China Postdoctoral Science Foundation+2 种基金Project(2014BAA008)supported by the Science and Technology Support Program of Hubei Province,ChinaProject(2014-IV-144)supported by the Fundamental Research Funds for the Central Universities of ChinaProject(2012AAA07-01)supported by the Major Science and Technology Achievements Transformation&Industrialization Program of Hubei Province,China
文摘Vertical hot ring rolling(VHRR) process has the characteristics of nonlinearity,time-variation and being susceptible to disturbance.Furthermore,the ring's growth is quite fast within a short time,and the rolled ring's position is asymmetrical.All of these cause that the ring's dimensions cannot be measured directly.Through analyzing the relationships among the dimensions of ring blanks,the positions of rolls and the ring's inner and outer diameter,the soft measurement model of ring's dimensions is established based on the radial basis function neural network(RBFNN).A mass of data samples are obtained from VHRR finite element(FE) simulations to train and test the soft measurement NN model,and the model's structure parameters are deduced and optimized by genetic algorithm(GA).Finally,the soft measurement system of ring's dimensions is established and validated by the VHRR experiments.The ring's dimensions were measured artificially and calculated by the soft measurement NN model.The results show that the calculation values of GA-RBFNN model are close to the artificial measurement data.In addition,the calculation accuracy of GA-RBFNN model is higher than that of RBFNN model.The research results suggest that the soft measurement NN model has high precision and flexibility.The research can provide practical methods and theoretical guidance for the accurate measurement of VHRR process.
文摘土壤是具有高度异质性的复合体。早期的数字土壤制图研究主要关注水平方向的土壤空间变异和制图,对垂直方向空间变异和土壤三维制图考虑较少。近年来,三维地理信息技术和对地观测与探测技术的快速发展,极大地促进了土壤三维空间数据获取、三维空间推测、三维数据模型、三维模型构建和可视化方法等方面的研究。本文对三维空间土壤推测与土壤模型构建的已有方法进行梳理和评述,以期为三维数字土壤制图的应用和发展提供建议。以三维土壤制图、三维GIS、三维数据模型、三维地质建模、三维可视化、土壤空间变异、空间推测、克里格插值、土壤-景观分析、深度函数、机器学习、地统计学、随机模拟等为关键词检索Web of Science数据库,基于相关度、引用率和文献来源等因素进一步筛选出重点文献进行分析。归纳整理了土壤空间变异性、三维空间土壤推测、三维空间数据模型和三维模型构建等关键技术的现有研究体系,对各种三维推测和建模方法的优缺点和适用场景作出评价。针对目前研究中存在的垂直方向土壤数据稀少、土壤三维推测精度低、三维模型质量待提高等问题,提出一些可行的研究思路。
