针对航天嵌入式软件(aerospace embedded software,AES)时序需求复杂带来的时序需求定义不准确问题,提出一种基于MARTE(modeling and analysis of real-time and embedded systems)模型的数据流时序(data flow timing based on MARTE,DF...针对航天嵌入式软件(aerospace embedded software,AES)时序需求复杂带来的时序需求定义不准确问题,提出一种基于MARTE(modeling and analysis of real-time and embedded systems)模型的数据流时序(data flow timing based on MARTE,DFT-MARTE)模型,设计基于该模型的处理点缓存计算算法、时序偏离概率检测算法和时序序列分析算法。处理点缓存计算算法动态更新缓存空间,使后续时序检测正常执行;时序偏离概率检测算法利用多线程并发模拟时序特性,检测需求中时序偏离问题;时序序列分析算法是基于梯度下降算法,拟合时序序列,指导用户优化需求。该模型相比传统数据流模型更适用航天嵌入式软件,利于后续开发和维护,具有极高的应用价值。展开更多
Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions. Because of their many applications, they are produced on a massive scale and used in a number of environmental compartments. Their d...Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions. Because of their many applications, they are produced on a massive scale and used in a number of environmental compartments. Their discharge into water produces environmental problems, exposing our environment to public health problems. A solution that can contribute to their deterioration is becoming a necessity. For this reason, a conceptual analysis of the reactivity of benzothiazole and four of its compounds was undertaken in order to investigate certain aspects of their biodegradability. A theoretical investigations of the compounds studied were conducted in the gas and water phases with the most widely used density functional theory method, Becke-3-Parameter-Lee-Yang-Parr (B3LYP) with 6-31G+ (d, p) basis. Reactivity study calculated global indices of reactivity revealed that 2-SCH3_BTH is the most reactive. Dipole moment values analysis reveals that 2-NH2_BTH is the most soluble in water, while the lipophilicity shows that 2-NH2_BTH is the most hydrophilic compound. Thermodynamic parameters values reflect that reactions are respectively exothermic and spontaneous. By analyzing an Electrostatic Molecular Potential (EMP) map, researchers can pinpoint reactive sites on a molecule and anticipate its reactivity. This assessment is further enhanced by incorporating global and local reactivity descriptors. Additionally, an exploration of frontier molecular orbitals offers valuable insights into the molecule’s charge transfer characteristics. Moreover, a combined examination of internal and external molecular interactions unveils hyperconjugative interactions arising from charge delocalization, as elucidated through natural bond orbital (NBO) analysis.展开更多
Structural, electronic and optical properties of Sc-based aluminum-nitride alloy have been carried out with first-principles methods using both local density approximation (LDA) and Heyd-Scuseria-Ernzerhof (HSE) hybri...Structural, electronic and optical properties of Sc-based aluminum-nitride alloy have been carried out with first-principles methods using both local density approximation (LDA) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. This latter provides a more accurate description of the lattice parameters, enthalpy of formation, electronic and optical properties of our alloy than standard DFT. We found the transition from wurtzite to rocksalt structures at 61% of Sc concentration. By increasing the scandium concentration, the lattice parameters and the band gap decrease. The HSE band gap is in good agreement with available experimental data. The existence of the strong hybridization between Sc 3d and N 2p indicates the transport of electrons from Sc to N atoms. Besides, it is shown that the insertion of the Sc atom leads to the redshift of the optical absorption edge. The optical absorption of Sc<sub>x</sub>Al<sub>1-x</sub>N is found to decrease with increasing Sc concentrations in the low energy range. Because of this, Sc<sub>x</sub>Al<sub>1-x</sub>N have a great potential for applications in photovoltaics and photocatalysis.展开更多
The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice p...The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.展开更多
文摘针对航天嵌入式软件(aerospace embedded software,AES)时序需求复杂带来的时序需求定义不准确问题,提出一种基于MARTE(modeling and analysis of real-time and embedded systems)模型的数据流时序(data flow timing based on MARTE,DFT-MARTE)模型,设计基于该模型的处理点缓存计算算法、时序偏离概率检测算法和时序序列分析算法。处理点缓存计算算法动态更新缓存空间,使后续时序检测正常执行;时序偏离概率检测算法利用多线程并发模拟时序特性,检测需求中时序偏离问题;时序序列分析算法是基于梯度下降算法,拟合时序序列,指导用户优化需求。该模型相比传统数据流模型更适用航天嵌入式软件,利于后续开发和维护,具有极高的应用价值。
文摘Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions. Because of their many applications, they are produced on a massive scale and used in a number of environmental compartments. Their discharge into water produces environmental problems, exposing our environment to public health problems. A solution that can contribute to their deterioration is becoming a necessity. For this reason, a conceptual analysis of the reactivity of benzothiazole and four of its compounds was undertaken in order to investigate certain aspects of their biodegradability. A theoretical investigations of the compounds studied were conducted in the gas and water phases with the most widely used density functional theory method, Becke-3-Parameter-Lee-Yang-Parr (B3LYP) with 6-31G+ (d, p) basis. Reactivity study calculated global indices of reactivity revealed that 2-SCH3_BTH is the most reactive. Dipole moment values analysis reveals that 2-NH2_BTH is the most soluble in water, while the lipophilicity shows that 2-NH2_BTH is the most hydrophilic compound. Thermodynamic parameters values reflect that reactions are respectively exothermic and spontaneous. By analyzing an Electrostatic Molecular Potential (EMP) map, researchers can pinpoint reactive sites on a molecule and anticipate its reactivity. This assessment is further enhanced by incorporating global and local reactivity descriptors. Additionally, an exploration of frontier molecular orbitals offers valuable insights into the molecule’s charge transfer characteristics. Moreover, a combined examination of internal and external molecular interactions unveils hyperconjugative interactions arising from charge delocalization, as elucidated through natural bond orbital (NBO) analysis.
文摘Structural, electronic and optical properties of Sc-based aluminum-nitride alloy have been carried out with first-principles methods using both local density approximation (LDA) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. This latter provides a more accurate description of the lattice parameters, enthalpy of formation, electronic and optical properties of our alloy than standard DFT. We found the transition from wurtzite to rocksalt structures at 61% of Sc concentration. By increasing the scandium concentration, the lattice parameters and the band gap decrease. The HSE band gap is in good agreement with available experimental data. The existence of the strong hybridization between Sc 3d and N 2p indicates the transport of electrons from Sc to N atoms. Besides, it is shown that the insertion of the Sc atom leads to the redshift of the optical absorption edge. The optical absorption of Sc<sub>x</sub>Al<sub>1-x</sub>N is found to decrease with increasing Sc concentrations in the low energy range. Because of this, Sc<sub>x</sub>Al<sub>1-x</sub>N have a great potential for applications in photovoltaics and photocatalysis.
文摘The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.
