本文選題：COSMO + 狀態(tài)方程　； 參考：《華東理工大學》2015年碩士論文

【摘要】：流體的狀態(tài)方程是計算物質(zhì)熱力學性質(zhì)的主要工具,許多熱力學性質(zhì)如活度(逸度)系數(shù)、飽和蒸汽壓、溶解度、密度等都可以通過狀態(tài)方程計算得到。如何得到狀態(tài)方程中的模型參數(shù),特別是在不依賴實驗數(shù)據(jù)的情況下預測出模型參數(shù)一直是熱力學研究的重要課題之一。本文基于COSMO原理得到了各類有機化合物的變阱寬方阱鏈流體狀態(tài)方程(SWCF-VR)的模型參數(shù),并將模型參數(shù)應(yīng)用到了純流體有機物密度、二元有機混合物密度和相平衡計算中。最后考察了SWCF-VR方程在氨基酸水溶液的密度及氨基酸在水中的溶解度等熱力學性質(zhì)中的應(yīng)用效果。將COSMO預測模型參數(shù)的方法(COSMO+SWCF-VR)應(yīng)用到有機物模型參數(shù)的計算中,得到了烴類、鹵代烴、酮、醚、酯、醇等192種有機化合物的模型參數(shù)。隨后將得到的模型參數(shù)應(yīng)用到純流體有機化合物及其二元混合物密度的計算中,得到的直鏈烷烴、直鏈烯烴以及醇類密度的平均相對誤差分別為0.23%、0.17%、2.05%,計算得到的烷烴與芳香烴混合密度的總平均偏差為0.47%。除此之外,將模型參數(shù)用來計算了二元有機物氣液相平衡,計算時引入了一個與溫度無關(guān)的二元相互作用參數(shù)kij后,得到恒壓(恒溫)條件下的系統(tǒng)中氣相組成總的平均絕對偏差為3.08%。以上結(jié)果表明,COSMO方法獲取的模型參數(shù)用來計算有機物的熱力學性質(zhì)是比較可靠的。為了考察SWCF-VR方程在締合系統(tǒng)中的應(yīng)用,將SWCF-VR應(yīng)用到氨基酸水溶液熱力學性質(zhì)計算中,結(jié)合氨基酸水溶液的密度數(shù)據(jù)獲得了17種氨基酸分子的模型參數(shù)。方程關(guān)聯(lián)和預測氨基酸水溶液密度的總平均相對偏差分別為0.012%和0.43%,方程預測得到的四種氨基酸在水中溶解度的平均相對偏差分別為0.2%(甘氨酸)、0.30%(L-丙氨酸)、0.18%(L-精氨酸)和1.04%(L-脯氨酸)。預測結(jié)果令人滿意。
[Abstract]:The state equation of fluid is the main tool to calculate the thermodynamic properties of matter. Many thermodynamic properties such as activity (fugacity) coefficient saturated vapor pressure solubility density and so on can be calculated by the equation of state.How to obtain the model parameters of the equation of state, especially the prediction of the model parameters without the dependence of experimental data, has been one of the important topics in thermodynamics research.Based on the COSMO principle, the model parameters of the fluid state equation of variable well wide square well chain (SWCF-VR) for various organic compounds are obtained, and the model parameters are applied to the calculation of the density of pure fluid organic matter, the density of binary organic mixture and the phase equilibrium.Finally, the application of SWCF-VR equation to the thermodynamic properties of amino acid aqueous solution, such as the density of amino acid solution and the solubility of amino acid in water, was investigated.COSMO SWCF-VR) was applied to the calculation of the model parameters of organic compounds, and the model parameters of hydrocarbons, halocarbons, ketones, ethers, esters, alcohols and other organic compounds were obtained.The obtained model parameters are then applied to the calculation of the density of pure fluid organic compounds and their binary mixtures.The average relative error of the density of alkenes and alcohols is 0.230.170.17 and 2.05, respectively. The total average deviation of the mixed density of alkanes and aromatic hydrocarbons is 0.47.In addition, the model parameters are used to calculate the gas-liquid equilibrium of binary organic compounds, and a temperature independent binary interaction parameter kij is introduced in the calculation.The total mean absolute deviation of gas composition in the system under constant pressure (constant temperature) is 3.08.The above results show that the model parameters obtained by the COSMO method are reliable for calculating the thermodynamic properties of organic compounds.In order to investigate the application of SWCF-VR equation in association system, SWCF-VR was applied to the calculation of thermodynamic properties of amino acid aqueous solution. The model parameters of 17 amino acid molecules were obtained by combining the density data of amino acid solution.The average relative deviations of the total mean relative deviations for the densities of amino acids in aqueous solution were 0.012% and 0.43%, respectively. The average relative deviations for the solubility of the four amino acids in water were 0.2% and 0.18% and 1.04%, respectively.The forecast results are satisfactory.
【學位授予單位】：華東理工大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TQ019

【參考文獻】

相關(guān)期刊論文 前1條

1 劉洪來,周浩,胡英;MOLECULAR THERMODYNAMIC MODEL FOR FLUIDS CONTAINING ASSOCIATED MOLECULES[J];Chinese Journal of Chemical Engineering;1997年03期

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本文編號：1761858