本文選題：CL-20/HMX共晶炸藥 + CL-20/DNB共晶炸藥��； 參考：《南京理工大學(xué)》2015年碩士論文

【摘要】：本文采用分子動(dòng)力學(xué)(MD)模擬方法,對(duì)CL-20/HMX與CL-20/DNB共晶及其復(fù)合體系,在COMPASS力場(chǎng)和不同溫度下進(jìn)行NPT-MD模擬。對(duì)于CL-20/HMX共晶及其復(fù)合體系,首先對(duì)ε-CL-20、β-HMX、CL-20/HMX混合與共晶體系進(jìn)行不同溫度下MD模擬。結(jié)果表明,隨溫度升高,ε-CL-20、CL-20/HMX混合與共晶體系中引發(fā)鍵(N-N02)最大鍵長(zhǎng)Lmax顯著增大,且Lmax值滿足CL-20/HMX(共晶)CL-20/HMX(混合)ε-CL-20；混合與共晶體系內(nèi)聚能密度CED、 CL-20與HMX之間結(jié)合能Ebind均隨溫度單調(diào)遞減,并且CL-20/HMX共晶CED和Ebind均高于對(duì)應(yīng)混合體系CED、Ebind值,表明共晶較簡(jiǎn)單混合體系更能顯著降低體系感度、提高安全性和熱力學(xué)穩(wěn)定性。其主要?dú)w因于CL-20/HMX共晶體系不同組分之間存在強(qiáng)相互作用(氫鍵和vdW)。對(duì)相關(guān)函數(shù)g(r)揭示氫鍵作用主要由CL-20中H與HMX中O以及HMX中H與CL-20中O構(gòu)成。與ε-CL-20和β-HMX相比,CL-20/HMX混合與共晶體系剛性減小、延展性均得到改善,但CL-20/HMX共晶仍屬脆性,不能直接付諸實(shí)用,預(yù)示高聚物粘結(jié)炸藥(PBXs)的必要性。隨后分別添加Estane 5703和HTPB粘結(jié)劑構(gòu)建PBXs模型,進(jìn)行295 K MD模擬。發(fā)現(xiàn)含Estane 5703PBX穩(wěn)定性和相容性更佳,g(r)揭示了粘結(jié)劑與基炸藥界面相互作用的方式。添加少量粘結(jié)劑Estane 5703或HTPB,均使體系力學(xué)性能得到改善,并揭示其致鈍機(jī)理。對(duì)于CL-20/DNB共晶及其復(fù)合體系,首先對(duì)ε-CL-20與DNB晶體、CL-20/DNB混合與共晶,進(jìn)行不同溫度下MD模擬研究,得出與CL-20/HMX共晶類似的結(jié)論,再次說(shuō)明形成共晶要比簡(jiǎn)單將兩種單體炸藥混合更加鈍感。與8-CL-20與DNB晶體相比,CL-20/DNB共晶與混合體系力學(xué)性能均得到改善。為提高CL-20/DNB共晶炸藥的實(shí)際使用價(jià)值,改善其安全性和力學(xué)性能,首先以Lmax關(guān)聯(lián)感度,預(yù)測(cè)CL-20/DNB共晶不同晶面的感度相對(duì)大小。隨后選擇HTPB和PEG作為粘結(jié)劑,沿其敏感晶面(001)面構(gòu)建兩種PBXs模型進(jìn)行295 K MD模擬研究。結(jié)果表明PEG與共晶基炸藥的相容性優(yōu)于HTPB;與CL-20/DNB共晶相比,PBXs體系剛性減小,延展性增強(qiáng),且粘結(jié)劑HTPB比PEG在改變共晶炸藥力學(xué)性能進(jìn)而致鈍的效果較好。
[Abstract]:The NPT-MD simulation of CL-20 / HMX and CL-20 / DNB eutectic and its composite system is carried out by using molecular dynamics (MD) simulation under different temperature and force field. For CL-20 / HMX eutectic and its composite system, MD simulation of 蔚 -CL-20, 尾 -HMXCL-20 / HMXCL-20 / HMX mixed and eutectic system was carried out at different temperatures. The results show that with the increase of temperature, the maximum bond length Lmax of 蔚 -CL-20 / CL-20 / HMX and eutectic system increases significantly, and the Lmax value of CL-20 / HMX (mixed) 蔚 -CL-20; the binding energy Ebind between CL-20 and HMX decreases monotonously with the temperature. The CED and Ebind values of CL-20 / HMX eutectic are higher than those of the corresponding mixed system, which indicates that eutectic can significantly reduce the sensitivity of the system and improve the safety and thermodynamic stability compared with the simple mixed system. It is mainly attributed to the strong interaction between different components of CL-20 / HMX eutectic system (hydrogen bond and vdWN). The hydrogen bond is mainly composed of H and HMX in CL-20 and O in H and CL-20 in HMX. Compared with 蔚 -CL-20 and 尾 -HMX, the rigidity and ductility of CL-20 / HMX / HMX mixed and eutectic system decreased and the ductility was improved. However, CL-20 / HMX eutectic was still brittle and could not be directly applied, indicating the necessity of polymer bonded explosive (PBXs). Then the PBXs model was constructed by adding Estane 5703 and HTPB binder respectively and simulated with 295K MD. It is found that the better stability and compatibility of PBX containing Estane 5703 reveal the mode of interaction between binder and base explosive. The mechanical properties of the system were improved by adding a small amount of binder Estane 5703 or HTPB, and the mechanism of its obtuse was revealed. For CL-20 / DNB eutectic and its composite system, the mixing and eutectic of 蔚 -CL-20 and DNB crystal CL-20 / DNB are studied by MD simulation at different temperatures, and the results are similar to those of CL-20 / HMX eutectic. Again, the formation of eutectic is more obtuse than simply mixing two monomers. Compared with 8-CL-20 and DNB crystals, the mechanical properties of CL-20 / DNB eutectic and mixed systems are improved. In order to improve the practical use value of CL-20 / DNB eutectic explosive and improve its safety and mechanical properties, the relative sensitivity of CL-20 / DNB eutectic surface was predicted by using the Lmax correlation sensitivity. Then HTPB and PEG were selected as binders and two PBXs models were constructed along their sensitive crystal planes to simulate 295K MD. The results show that the compatibility of PEG with eutectic explosive is better than that of HTPB.The rigidity of PBXs system decreases and the ductility is enhanced compared with CL-20 / DNB eutectic system, and the binder HTPB is better than PEG in changing the mechanical properties of eutectic explosives and resulting in obtuse.
【學(xué)位授予單位】：南京理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2015
【分類號(hào)】：TB33

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本文編號(hào)：2007144