本文選題：共沸物 + QSPR�。� 參考：《青島科技大學(xué)》2017年碩士論文

【摘要】：本文從熱力學(xué)分析、過程設(shè)計(jì)和強(qiáng)化、動(dòng)態(tài)控制三個(gè)不同的方面對(duì)變壓精餾開展研究,提出運(yùn)用定量構(gòu)效關(guān)系(QSPR,即quantitative structure-property relationship)方法來探究共沸物的共沸特性、熱力學(xué)性質(zhì)、變壓精餾最佳操作參數(shù)以及最佳動(dòng)態(tài)控制結(jié)構(gòu)與共沸物組分分子結(jié)構(gòu)之間的關(guān)系。計(jì)算了80種含低碳醇二元共沸混合物的組成描述符、拓?fù)涿枋龇�、空間描述符等336種結(jié)構(gòu)參數(shù),應(yīng)用遺傳算法從中優(yōu)化篩選出密切相關(guān)的7種分子描述符,確立了含低碳醇二元共沸物共沸溫度和共沸組成的模型。對(duì)模型進(jìn)行了內(nèi)部及外部驗(yàn)證來檢驗(yàn)?zāi)Ｐ偷目煽啃?最優(yōu)共沸溫度模型的決定系數(shù)(R~2)和交叉驗(yàn)證系數(shù)(R~2CV)均在0.90以上,最優(yōu)共沸組成模型R~2為0.87,R~2CV為0.82。研究表明,本文所建模型的穩(wěn)定性和預(yù)測(cè)能力較好。借助Aspen Plus軟件內(nèi)置數(shù)據(jù)庫(kù)獲取汽液平衡數(shù)據(jù),通過定性判斷選取了1,2-丙二醇、二甲基亞砜(DMSO)、N-甲基吡咯烷酮(NMP)作為萃取精餾分離異丁醇和正庚烷體系的備選萃取劑。比較了不同萃取劑對(duì)異丁醇和正庚烷體系相對(duì)揮發(fā)度的影響,并分析了異丁醇/正庚烷/NMP三元體系的剩余曲線圖,結(jié)果表明:NMP為最佳的萃取劑。通過靈敏度分析確定了最小溶劑/進(jìn)料比(S/F)為0.95。以年度總費(fèi)用(TAC,即total annual cost)最小為目標(biāo)函數(shù),采用基于序貫迭代法的Visual Basic優(yōu)化工具,對(duì)萃取精餾工藝進(jìn)行了優(yōu)化,確定出工藝的最佳操作參數(shù)以及最小TAC(1.08′106$/y)。在最優(yōu)TAC工藝的基礎(chǔ)上,利用Aspen Plus Dynamics軟件,開發(fā)了基于溫度和組成控制器的控制方案。通過比較不同S/F(1.0-1.3)下萃取精餾工藝的控制性能,發(fā)現(xiàn)了盡管增加S/F會(huì)導(dǎo)致TAC的增加,但是工藝的控制性能卻得到提高。
[Abstract]:In this paper, three different aspects of thermodynamics analysis, process design and strengthening, dynamic control were carried out to study pressure swing distillation. A quantitative structure-activity relationship (QSP) method was proposed to study the azeotropic properties and thermodynamic properties of azeotropic compounds. The optimal operating parameters and the relationship between the optimal dynamic control structure and the molecular structure of azeotropic compounds. The composition descriptors, topological descriptors and space descriptors of 80 binary azeotropic mixtures containing low carbon alcohols were calculated, and 7 molecular descriptors were optimized by genetic algorithm. The model of azeotropic temperature and azeotropic composition of binary azeotrope containing low carbon alcohols was established. The reliability of the model was verified by internal and external verification. The determination coefficients of the optimal azeotropic temperature model were above 0.90) and the cross validation coefficient was 0.90, and the optimal azeotropic composition model was 0.87g / Rn2CV (0.82CV). The results show that the stability and prediction ability of the model are good. The data of vapor-liquid equilibrium were obtained by Aspen Plus software. By qualitative analysis, 1h2- propanediol and dimethyl sulfoxide DMSO-N- methyl pyrrolidone were selected as alternative extractants for the separation of isobutanol and n-heptane by extractive distillation. The effects of different extractants on the relative volatility of isobutanol and n-heptane systems were compared, and the residual curves of isobutanol / n-heptane / NMP ternary system were analyzed. The results showed that: NMP was the best extractant. According to the sensitivity analysis, the minimum solvent / feed ratio (S / F) is 0.95. Taking the annual total cost (TAC), that is, the minimum of total annual cost), as the objective function, and using the Visual Basic optimization tool based on sequential iteration method, the extraction distillation process was optimized, and the optimum operating parameters and the minimum TACN 1.08106g / yr / yr were determined. Based on the optimal TAC process, a control scheme based on temperature and component controller is developed by using Aspen Plus Dynamics software. By comparing the control performance of extraction distillation process with different S / F (1.0-1.3), it is found that the control performance of the process is improved even though the increase of S / F leads to the increase of TAC.
【學(xué)位授予單位】：青島科技大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：TQ028.31

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本文編號(hào)：1956722