欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
为了寻找兼具优异爆轰性能和良好热力学及动力学稳定性的高能材料，本文设计了15个硝基尿酸化合物，运用密度泛函理论，对其性质进行了研究．通过半经验的K—J方程和比冲量预测了其爆炸性能，结果表明，所设计分子的爆热、分子密度、爆炸速率和爆炸压强同硝基取代基数目之间存在较强的线性关系．三硝基尿酸和四硝基尿酸衍生物的爆炸速率超过了8．0km／s，爆炸压强超过了30GPa，并且大多数衍生物的比冲量要高于目前经常使用的炸药黑索金．通过计算N—NO2键的解离能、特征落高、分子的自由空间预判了衍生物的稳定性和撞击感度，结果显示，绝大多数分子有大于80kJ／mol的键解离能．本文的理论结果可以为实验上设计合成新的高能材料提供一些有用的信息．
英文摘要：
To search for potential energetic materials with large energy density and acceptable thermodynamics and kinetics stability, fifteen nitro uric acid derivatives were investigated by density functional theory. The detonation properties of all the molecules were evaluated according to Kamlet-Jacobs equations and specific impulses. Calculated results show that there are good linear relationships between detonation heat, densities, detonation velocities, detonation pressures and the numbers of nitro groups, respectively. It is found that tri-nitro and tetra-nitro uric acid derivatives show detonation velocity of about 8.0 km/s, and a detonation pressure of 30 GPa, and most of the investi- gated molecules have higher specific impulse than hexahydro-1,3,5-trinitro-s-triazine（RDX）. By analyzing bond dis- sociation energies（BDEs） of N--NO2 bonds, impact sensitivity, and the free space per molecule in the unit cell, most of the investigated molecules exhibit satisfactory stability（ BDEs 〉 80 kJ/mol）. The results of this study may provide basic information for the further study of this kind of compounds and the molecular design of novel energetic materials.
同期刊论文项目
同项目期刊论文
Kinetics of Heterogeneous Reaction of Ozone with Linoleic Acid and its Dependence on Temperature, Ph
Probing the Time Scale for Bulk Equilibration and Mass Transport of Water in Amorphous Inorganic Aer
Investigation of Selectivity over HDS Catalysts by in situ IR Spectra of Adsorbed CO and Molecular S
Confocal Raman Spectroscopy Studies on the Interactions between NH4+, NO3- and H2O in Supersaturated
Raman Spectral Investigations on the Phase Transition Behaviors of MgSO(4) center dot 7H(2)O Crystal
Measurement of the association constants through micro-Raman spectra of supersaturated lithium perch
First-principles study of dopants and defects in S-doped ZnO and its effect on photocatalytic activi
Measurements of the Equilibrium Size of Supersaturated Aqueous Sodium Chloride Droplets at Low Relat
Fabrication of superhydrophobic surfaces on zinc substrates and their application as effective corro
One-step controllable fabrication of superhydrophobic surfaces with special composite structure on z
coordinate space translation technique for simulation of electronic process in the ion-atom collisio
Drawing Out the Structural Information About the First Hydration Layer of the Isolated Cl - Anion Th
Adsorption and Desorption Kinetics of Water in Lysozyme Crystal Investigated by Confocal Raman Spect
Direct Comparison of the Hygroscopic Properties of Ammonium Sulfate and Sodium Chloride Aerosol at R
Observation of the Crystallization and Supersaturation of Mixed Component NaNO(3)-Na(2)SO(4) Droplet
Effect of Alumina Supports on the Formation of Active Phase of Selective Hydrodesulfurization Cataly
Investigation on the active phase of CoMo catalyst for selective HDS by low temperature in situ FT-I
Preliminary Assessment of Evaporating Supersaturated MgSO4 Droplet at Low Relative Humidity with Cav
Synthesis With Microwave-assisted Sol-gel Method and Photocatalytic Activity of Quantum-sized TiO2 U
Photocatalytic degradation in aqueous solution using quantum-sized ZnO particles supported on sepiol
Suppression of NaNO3 Crystal Nucleation by Glycerol: Micro-Raman Observation on the Efflorescence Pr
In-situ confocal Raman observation of structural changes of insulin crystals in sequential dehydrati
Intermolecular Vibration Coupling between Libration of Water and nu(2)-SOH for Clusters HSO4-(H2O)(n
期刊信息
位置：