제올라이트 표면에서의 탄화수소 흡착 특성 및 PMD용 화약 노화 특성에 대한 계산화학적 해석

Abstract

Computational chemistry assist the understanding of the molecular structures of chemical compounds and various reaction and it is gradually getting expanded, such as improving the performance of enzymes and catalysts or discovering new candidate substances. It has become an important research area itself today. In this study, we investigate the adsorption characteristics on surface of ZSM-5 and OMS-2 zeolite, and analyze the aging characteristics of explosive charges in PMDs.

1) Adsorption on surface of ZSM-5 zeolite Hydrocarbon emissions are gradually elevated worldwide and there are extensive studies to remove hydrocarbons in the exhaust gas. In this study, we aimed to develop adsorbents providing efficient adsorption of hydrocarbons during the cold-emission period at HC trap using zeolites with exchanged cations. Zeolites with exchanged cations such as lanthanum (La) potassium (K), and silver (Ag) are thus used because of their hydrothermal stability to the zeolite structure and avoiding the dealumination which is detrimental to the performance of HC traps. As a result, it is supported that the result of the experiments for binding energy of propylene and toluene.

2) Aging of explosive charges in PMDs Pyrotechnic mechanical devices (PMDs) convert the explosive power of the explosive charges into mechanical force to ignite the serial explosion of the bomb or rocket. The pre-oxidation of metal constituents in pyrotechnic mechanical devices (PMDs) is by the exposure to extra oxygen sources is the key of aging mechanism of explosive charges. To support the experimental results, molecular modeling calculations using the vacuum slab model were employed and the energy of oxygen diffusion from the surface into the bulk were obtained. As a result, we found that THPP is highly robust to the aging among three explosive charges.