研究提出一种通过化学键键能差进行能量密度快速估算的方法,和一种利用拉普拉斯键级和分子片段键离解能相结合快速判断笼型结构稳定性的方法。通过穷举法构建了基于Noradamantane的所有富氮骨架及其435种硝基衍生物,应用上述计算方法筛...研究提出一种通过化学键键能差进行能量密度快速估算的方法,和一种利用拉普拉斯键级和分子片段键离解能相结合快速判断笼型结构稳定性的方法。通过穷举法构建了基于Noradamantane的所有富氮骨架及其435种硝基衍生物,应用上述计算方法筛选兼具高能量密度和稳定性的分子结构,并采用量子化学能量计算和过渡态反应势垒计算验证筛选结果的可靠性。计算发现了两种兼顾高能量密度和结构稳定性的硝基化合物,其爆热、爆速、爆压和金属加速能力的理论计算最大值分别达到7.77 k J·g^(-1)、10.1 km·s^(-1)、47 GPa和1.14倍HMX的金属加速能力,且结构分解反应势垒≥96 k J·mol^(-1)。本研究所建立的含能分子能量密度和稳定性快速筛选方法,可为高能稳定的含能分子设计提供参考。展开更多
This work studies large deflections of slen- der, non-prismatic cantilever beams subjected to a combined loading which consists of a non-uniformly distributed con- tinuous load and a concentrated load at the free end ...This work studies large deflections of slen- der, non-prismatic cantilever beams subjected to a combined loading which consists of a non-uniformly distributed con- tinuous load and a concentrated load at the free end of the beam. The material of the cantilever is assumed to be non- linearly elastic. Different nonlinear relations between stress and strain in tensile and compressive domain are considered. The accuracy of numerical solutions is evaluated by com- paring them with results from previous studies and with a laboratory experiment.展开更多
文摘研究提出一种通过化学键键能差进行能量密度快速估算的方法,和一种利用拉普拉斯键级和分子片段键离解能相结合快速判断笼型结构稳定性的方法。通过穷举法构建了基于Noradamantane的所有富氮骨架及其435种硝基衍生物,应用上述计算方法筛选兼具高能量密度和稳定性的分子结构,并采用量子化学能量计算和过渡态反应势垒计算验证筛选结果的可靠性。计算发现了两种兼顾高能量密度和结构稳定性的硝基化合物,其爆热、爆速、爆压和金属加速能力的理论计算最大值分别达到7.77 k J·g^(-1)、10.1 km·s^(-1)、47 GPa和1.14倍HMX的金属加速能力,且结构分解反应势垒≥96 k J·mol^(-1)。本研究所建立的含能分子能量密度和稳定性快速筛选方法,可为高能稳定的含能分子设计提供参考。
文摘This work studies large deflections of slen- der, non-prismatic cantilever beams subjected to a combined loading which consists of a non-uniformly distributed con- tinuous load and a concentrated load at the free end of the beam. The material of the cantilever is assumed to be non- linearly elastic. Different nonlinear relations between stress and strain in tensile and compressive domain are considered. The accuracy of numerical solutions is evaluated by com- paring them with results from previous studies and with a laboratory experiment.
