本文選題：硝基胍 + B3LYP　； 參考：《中北大學(xué)》2017年碩士論文

【摘要】：近年來(lái),硝基胍炸藥需求量的激增和工業(yè)生產(chǎn)的擴(kuò)張,造成了嚴(yán)重的的硝基胍炸藥廢水,已引起人們廣泛的關(guān)注。炸藥廢水中各物質(zhì)的存在形態(tài)以及它們之間的相互作用對(duì)于炸藥廢水的處理至關(guān)重要,而量子化學(xué)方法在研究物質(zhì)的存在形態(tài)、各物質(zhì)分子之間的協(xié)同效應(yīng)及其動(dòng)力學(xué)過(guò)程方面具有優(yōu)勢(shì)。鑒于目前仍然沒(méi)有能夠有效去除硝基胍炸藥廢水的廢水處理劑,本課題擬進(jìn)行四氟乙烯/四氟化碳作用下硝基胍存在形態(tài)及其動(dòng)力學(xué)密度泛函理論研究,探索聚四氟乙烯廢水處理劑作用機(jī)理。同時(shí),考慮到火炸藥廢水處理的安全性問(wèn)題,本文對(duì)感度進(jìn)行了預(yù)估。首先,為了探索硝基胍炸藥感度的計(jì)算方法,我們以實(shí)驗(yàn)上已經(jīng)合成并且有實(shí)驗(yàn)感度的八類化合物作為研究對(duì)象,從這些化合物的實(shí)驗(yàn)感度和理論方法入手,探索一種行之有效的、簡(jiǎn)單的、可預(yù)估炸藥感度的理論方法。我們進(jìn)行了硝基環(huán)丁烷炸藥及其衍生物表面靜電勢(shì)與感度理論研究。在DFT-B3LYP/6-311++G**水平上,研究了硝基環(huán)丁烷及其衍生物和硝基環(huán)己烷N-NO2和C-NO2鍵的中點(diǎn)、環(huán)上方分子表面靜電勢(shì)及其統(tǒng)計(jì)量,建立了三種標(biāo)題化合物實(shí)驗(yàn)撞擊感度h50與分子表面靜電勢(shì)及其統(tǒng)計(jì)量之間的定量關(guān)系。其次,借助于B3LYP/6-311++G(2df,2p)方法分別對(duì)α型硝基胍???C2F4/CF4???H2O和β型硝基胍???C2F4/CF4???H2O中所有單體及復(fù)合物結(jié)構(gòu)進(jìn)行優(yōu)化,并得到了穩(wěn)定的結(jié)構(gòu)。對(duì)復(fù)合物結(jié)構(gòu)進(jìn)行分析,研究了氫鍵鍵長(zhǎng)、分子間相互作用能的變化,以及協(xié)同效應(yīng)或反協(xié)同效應(yīng)的發(fā)生。為了驗(yàn)證上述結(jié)論,我們對(duì)各種復(fù)合物結(jié)構(gòu)進(jìn)行AIM分析,通過(guò)分析鍵長(zhǎng)、電子密度的變化,進(jìn)一步證明了關(guān)于協(xié)同效應(yīng)的結(jié)論。最后,借助于MP2/6-311++g(d,p)方法對(duì)β型硝基胍單體、β型硝基胍???C2F4以及β型硝基胍???H2O進(jìn)行了動(dòng)力學(xué)研究,分析了反應(yīng)物、過(guò)渡態(tài)以及生成物的結(jié)構(gòu)變化,對(duì)反應(yīng)焓變進(jìn)行了計(jì)算。利用Multiwfn軟件,對(duì)β型硝基胍???C2F4/CF4???H2O三聚體復(fù)合物的靜電勢(shì)統(tǒng)計(jì)量進(jìn)行分析,找出了靜電勢(shì)的相關(guān)統(tǒng)計(jì)量與三聚體相互作用能的關(guān)系。選取前文線性關(guān)系較好的感度公式對(duì)β型NQ???C2F4/CF4???H2O三聚體復(fù)合物進(jìn)行了感度預(yù)估。研究發(fā)現(xiàn),硝基胍分子、四氟乙烯/四氟化碳分子以及水分子之間可以形成較強(qiáng)的分子間相互作用和協(xié)同效應(yīng),在硝基胍廢水當(dāng)中放入聚四氟乙烯,它有可能將硝基胍廢水當(dāng)中的硝基胍萃取、富集,從而達(dá)到硝基胍廢水處理的目的。同時(shí)通過(guò)感度的計(jì)算,研究了炸藥廢水處理的安全性,這些都為炸藥廢水的實(shí)驗(yàn)研究提供了理論依據(jù)和技術(shù)支持。
[Abstract]:In recent years, explosive nitroguanidine demand surge and the expansion of industrial production, causing serious nitroguanidine explosive wastewater, has aroused widespread concern. Critical treatment interactions between species of the different substances in wastewater and their explosive for explosive wastewater, and quantum chemical methods in forms of substance the advantages of synergy and dynamic processes among molecules. Since there is still no waste water can effectively remove the nitroguanidine explosive wastewater treatment agent, this thesis intends to make a tetrafluoroethylene / four carbon fluoride under the action of nitroguanidine morphology and dynamic density functional theory study, to explore the mechanism of wastewater treatment agent of PTFE. At the same time and considering the explosive safety problems of wastewater treatment, this paper estimates of sensitivity. First of all, in order to explore the explosive nitroguanidine Sense degree calculation method, we have to experiment and experimental synthesis of eight compounds of sense as the research object, sensitivity and theoretical methods of these compounds from the experiment starting, to explore an effective, simple, can be used to estimate sensitivity theory. We have studied the theory of sense nitro explosives and cyclobutane derivatives of surface electrostatic potential. At the level of DFT-B3LYP/6-311++G**, the midpoint of nitro cyclobutane derivatives and Nitrocyclohexane N-NO2 and C-NO2 key ring, above the molecular surface electrostatic potential and statistics, set up three kinds of the title compound experiment the quantitative relationship between the impact sensitivity of H50 with a molecular surface electrostatic potential and statistics. Secondly, with the help of B3LYP/6-311++G (2DF, 2P) methods were used to alpha nitroguanicline??? C2F4/CF4??? H2O and beta type nitroguanicline??? C2F4/CF4??? All the monomers and composites H2O The structure optimization, and obtain a stable structure. The complex structure analysis of hydrogen bond length, intermolecular interaction energy changes and synergistic effect or antagonistic effects. In order to verify the above conclusions, we conducted AIM analysis on various kinds of complex structure, through the analysis of the bond length, the change of electron the density, further proof of the synergy conclusion. Finally, with the help of MP2/6-311++g (D, P) method of beta type nitroguanidine monomer, beta type nitroguanicline??? C2F4 and betaammonium nitroguanicline??? H2O studied dynamics analysis of reactants, transition states and structure generation the changes of reaction enthalpies were calculated. By using Multiwfn software, the beta type nitroguanicline??? C2F4/CF4??? Electrostatic potential statistics H2O trimer complex analysis, find out the relationship between the electrostatic potential measurement system and trimer interaction energy of the selection. This linear relationship between the sensitivity formula of beta NQ better??? C2F4/CF4??? H2O trimer complex sensitivity were estimated. The study found that nitroguanidine molecules can form strong intermolecular interactions and synergies between tetrafluoroethylene / four fluorinated carbon molecules and water molecules in nitroguanidine from waste water in the PTFE, it is possible to make nitroguanidine extraction, the enrichment of nitroguanidine wastewater, so as to achieve the purpose of nitroguanidine wastewater treatment. At the same time by calculating the sensitivity, on the safety of explosive wastewater treatment, the experimental study on explosive wastewater to provide a theoretical basis and technical support.

【學(xué)位授予單位】：中北大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：X789

【參考文獻(xiàn)】

相關(guān)期刊論文 前10條

1 宋宛桐;;我國(guó)農(nóng)業(yè)土壤污染現(xiàn)狀及其成因[J];農(nóng)業(yè)與技術(shù);2016年08期

2 陳文瑞;;國(guó)內(nèi)外環(huán)境保護(hù)的經(jīng)驗(yàn)、做法以及給我國(guó)的啟示[J];中國(guó)市場(chǎng);2016年12期

3 楊文升;茍瑞君;張樹(shù)海;丁雄;武學(xué);劉平;林文祿;;HMX/NQ共晶分子間相互作用的密度泛函理論研究[J];火炸藥學(xué)報(bào);2015年06期

4 陳芳;張紅;段美玲;王建龍;陳麗珍;;高溫下黑索金(RDX)熱分解動(dòng)力學(xué)模擬[J];原子與分子物理學(xué)報(bào);2013年06期

5 周婷婷;石一丁;黃風(fēng)雷;;高壓下β-HMX熱分解機(jī)理的ReaxFF反應(yīng)分子動(dòng)力學(xué)模擬[J];物理化學(xué)學(xué)報(bào);2012年11期

6 張震;;我國(guó)城市大氣污染特征及防治對(duì)策[J];經(jīng)營(yíng)管理者;2011年06期

7 況守龍;;水污染的途徑及危害[J];科技資訊;2008年02期

8 田濤;辛寶平;李玉平;牟敬海;焦宏春;;火炸藥廢水處理技術(shù)綜述[J];安全與環(huán)境學(xué)報(bào);2007年05期

9 杜文霞,劉亞杰,吳瓊,楊曦,李良;硝基胍的毒性研究[J];工業(yè)衛(wèi)生與職業(yè)病;2003年03期

10 丁建剛,張振江;硝基胍的量子化學(xué)研究[J];蘇州大學(xué)學(xué)報(bào)(自然科學(xué)版);2003年01期

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