用宏观方法考察碳碳单键体系,使用平均电势能密度守恒,将宏观方法计算氢分子键能的理论模型进行推广,即假定碳碳单键键能和结构之间存在联系,假定两个碳原子结合成碳碳单键体系后平均电势能密度守恒,得到了计算碳碳单键键能的方程式,进...用宏观方法考察碳碳单键体系,使用平均电势能密度守恒,将宏观方法计算氢分子键能的理论模型进行推广,即假定碳碳单键键能和结构之间存在联系,假定两个碳原子结合成碳碳单键体系后平均电势能密度守恒,得到了计算碳碳单键键能的方程式,进而近似计算了碳碳单键键能De=3. 77 e V,理论值与实验值基本吻合。成键模型直观,物理意义明确,且计算方法简单,计算过程不含任何人为定义的参数。展开更多
In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series o...In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series of results from the MD simulation are compared between two PBX models,which are represented by PBX1 and PBX2,respectively,including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units.It has been found that their structural,interaction energy and mechanical properties are basically consistent between the two models.A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures,i.e.,195 K,245 K,295 K,345 K,and 395 K.We have found that with the temperature increase,the maximum bond length(L max) of RDX N N trigger bond increases,and the interaction energy(E N-N) between two N atoms of the N-N trigger bond and the cohesive energy density(CED) decrease.These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases.Therefore,we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants.展开更多
文摘用宏观方法考察碳碳单键体系,使用平均电势能密度守恒,将宏观方法计算氢分子键能的理论模型进行推广,即假定碳碳单键键能和结构之间存在联系,假定两个碳原子结合成碳碳单键体系后平均电势能密度守恒,得到了计算碳碳单键键能的方程式,进而近似计算了碳碳单键键能De=3. 77 e V,理论值与实验值基本吻合。成键模型直观,物理意义明确,且计算方法简单,计算过程不含任何人为定义的参数。
基金supported by the National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics(076100-1197F)the Defence Industrial Technology Development Program(B1520110002)the State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology(KFJJ09-5)
文摘In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series of results from the MD simulation are compared between two PBX models,which are represented by PBX1 and PBX2,respectively,including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units.It has been found that their structural,interaction energy and mechanical properties are basically consistent between the two models.A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures,i.e.,195 K,245 K,295 K,345 K,and 395 K.We have found that with the temperature increase,the maximum bond length(L max) of RDX N N trigger bond increases,and the interaction energy(E N-N) between two N atoms of the N-N trigger bond and the cohesive energy density(CED) decrease.These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases.Therefore,we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants.
