本文選題：理論計算　切入點：高氯酸胺鹽　出處：《南京理工大學(xué)》2015年碩士論文　論文類型：學(xué)位論文

【摘要】：本文介紹了兩種高氯酸胺鹽類含能材料,包括了它們的理論計算、制備工藝、結(jié)構(gòu)表征和基本性能的研究。制備高氯酸胺鹽的過程中,會產(chǎn)生含C104-的廢液,為此文章給出了一種簡單而行之有效的廢液處理方法。通過Gaussian03軟件計算了高氯酸、胍、三聚氰胺和高氯酸胍的鍵長、鍵角。利用分子動力學(xué)模擬技術(shù),計算了兩種模型下高氯酸和胍之間的分子間作用力,初步估算了它們形成共價鍵的可能性。運用Molekel軟件計算了高氯酸、胍、三聚氰胺的電子密度,還生成了靜電勢能表面圖,推測了容易形成新的價鍵的原子或者基團(tuán)。常溫下以水作為溶劑,碳酸胍和高氯酸發(fā)生中和反應(yīng),經(jīng)過冰水浴冷卻結(jié)晶制得高氯酸胍。由于胍中有2個-NH2,如果高氯酸與胍的-NH2發(fā)生反應(yīng)成鍵,可能會生成胍的高氯酸一鹽和二鹽,因此設(shè)計了碳酸胍和HClO4投料比為1：2或1：4的反應(yīng)。兩種反應(yīng)的產(chǎn)物經(jīng)XRD、紅外光譜、元素分析、核磁共振’H譜和質(zhì)譜分析測試,結(jié)果表明為同一物質(zhì),均為[C(NH2)3]+[ClO4]-。利用TGA和DSC對產(chǎn)物進(jìn)行了熱分解性和熱安定性研究,升降法測試了撞擊感度,結(jié)果表明,高氯酸胍是一種比較鈍感的炸藥,它的感度明顯低于SY和PETN。純品的高氯酸胍流散性很差,加入Al粉后高氯酸胍流散性顯著增加。不同密度下的純品和加入A1粉的高氯酸胍的爆速均為5500m/s左右,’加入5%A1粉對爆速的影響較小。三聚氰胺中含有三個-NH2,六元環(huán)上也含有三個低靜電勢的N原子。高氯酸可能分別與三聚氰胺生成一鹽、二鹽、三鹽或者它們的混合物。所以,設(shè)計了反應(yīng)物投料比分別為1：1、1：2和1：3的三個反應(yīng)。對三種產(chǎn)物進(jìn)行了XRD、元素分析、紅外光譜分析、液相色譜分析、核磁共振1H譜等測試,證明三種不同投料比下反應(yīng)均生成三聚氰胺的一高氯酸鹽。對產(chǎn)物進(jìn)行了TG、DSC等性能測試,還用掃描電子顯微鏡觀察了產(chǎn)物形貌。在DMF和乙醇的混合溶液中,培養(yǎng)出了三聚氰胺一高氯酸鹽和DMF的單晶,進(jìn)行了晶胞參數(shù)測試。高氯酸鹽在水中的溶解度極大、擴(kuò)散速度快、化學(xué)性質(zhì)穩(wěn)定且具有一定的毒性,它的環(huán)境污染問題是分析化學(xué)和環(huán)境科學(xué)研究的新熱點。針對高濃度(30g/L)的C104-含能材料廢水,用大量KCl處理。針對低濃度(5g/L)的C104-,采用強(qiáng)堿性大孔陰離子樹脂(D201)處理,進(jìn)行了靜態(tài)吸附、動態(tài)吸附以及樹脂再生實驗。結(jié)果表明,無論針對高濃度還是低濃度的C1O4-廢水,處理效果都較好。
[Abstract]:In this paper, two kinds of perchlorate energetic materials are introduced, including their theoretical calculation, preparation process, structure characterization and basic properties. In this paper, a simple and effective method for treating waste liquid is presented. The bond length and angle of perchloric acid, guanidine, melamine and guanidine perchlorate are calculated by Gaussian03 software. The intermolecular forces between perchloric acid and guanidine were calculated and the possibility of covalent bonding between perchloric acid and guanidine was preliminarily estimated. The electron densities of perchloric acid, guanidine and melamine were calculated by Molekel software. The neutralization reaction between guanidine carbonate and perchloric acid was carried out at room temperature using water as solvent. Guanidine perchlorate was prepared by cooling crystallization in an ice bath. Since there are two -NH _ 2 in guanidine, if perchloric acid reacts with -NH _ 2 of guanidine, it may produce mono- and disalt of guanidine. Therefore, the reaction of guanidine carbonate and HClO4 feed ratio of 1: 2 or 1: 4 was designed. The products of the two reactions were tested by XRD, IR, elemental analysis, nuclear magnetic resonance spectroscopy and mass spectrometry, and the results showed that the products were the same substance. The thermal decomposition and thermal stability of the products were studied by TGA and DSC. The impact sensitivity of the products was measured by means of lifting method. The results show that guanidine perchlorate is a relatively blunt explosive. Its sensitivity was significantly lower than that of sy and PETN.The pure guanidine perchlorate had poor fluidity. The dispersity of guanidine perchlorate increased significantly after adding Al powder. The detonation velocity of guanidine perchlorate at different densities and that of guanidine perchlorate added with A1 powder was about 5500 m / s or so. The effect of addition of 5 powders on detonation velocity was small. Melamine contained three -NH _ 2 and six components. The ring also contains three low-potential N atoms. Perchloric acid may form a salt with melamine, Two salts, three salts, or their mixtures. Therefore, three reactions with reactant feed ratios of 1: 1: 1: 2 and 1: 3 were designed. The three products were tested by XRD, elemental analysis, infrared spectroscopy, liquid chromatography, 1H NMR, etc. It was proved that three kinds of reaction under different feed ratio gave rise to a perchlorate of melamine. The properties of the product were tested by TG-DSC, and the morphology of the product was observed by scanning electron microscope. In the mixed solution of DMF and ethanol, the morphology of the product was observed by scanning electron microscope (SEM). The single crystals of melamine perchlorate and DMF were cultured, and the unit cell parameters were tested. The problem of environmental pollution is a new focus in analytical chemistry and environmental science. C104- containing material wastewater with high concentration of 30g / L is treated with a large amount of KCl. For C104-with low concentration of 5g / L, it is treated with strong alkaline macroporous anion resin D201. Static adsorption, dynamic adsorption and resin regeneration experiments were carried out. The results showed that the treatment effect of C1O4- wastewater with high concentration or low concentration was better.
【學(xué)位授予單位】：南京理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：X789;TB34

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相關(guān)期刊論文 前1條

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本文編號：1618195