基團貢獻方阱鏈流體狀態(tài)方程的開發(fā)與應用
發(fā)布時間：2018-11-02 15:25
【摘要】：化工過程設計、模擬、優(yōu)化等方面均離不開流體的熱物理性質(zhì)和相平衡數(shù)據(jù)。利用狀態(tài)方程模擬流體的熱物理性質(zhì)和相平衡數(shù)據(jù)對于指導實際工業(yè)生產(chǎn)、優(yōu)化操作條件、完善工藝過程具有極其重要的作用。在缺乏實驗數(shù)據(jù)情況下,開發(fā)具有預測功能的狀態(tài)方程對于拓展理論模型在寬廣范圍內(nèi)的應用具有十分重要的現(xiàn)實意義。本文將基團貢獻法的思路引入到變阱寬方阱鏈流體狀態(tài)方程(SWCF-VR)中,構(gòu)建了基團貢獻方阱鏈流體狀態(tài)方程(GC-SWCF),力求通過基團參數(shù)獲得狀態(tài)方程的模型參數(shù),以期使狀態(tài)方程具備預測功能。利用純物質(zhì)密度的實驗數(shù)據(jù)得到了8種有機基團和16種金屬基團對GC-SWCF方程中模型參數(shù)的貢獻值,為預測由這些基團構(gòu)建的物質(zhì)的熱力學性質(zhì)奠定了基礎。研究發(fā)現(xiàn),GC-SWCF方程能滿意預測高碳直鏈烷烴和1-醇的密度,其總的平均偏差分別為2.39%和2.03%。在較寬的溫度和壓力范圍內(nèi),GC-SWCF方程能令人滿意的預測16種液態(tài)金屬的密度,總體平均偏差僅為0.16%。不僅如此,在遠離臨界點時,GC-SWCF方程還能較好預測有機物的蒸發(fā)焓,對烯烴和酮類蒸發(fā)焓預測的平均誤差分別為4.80%和4.88%。采用一個與溫度無關(guān)的可調(diào)參數(shù),GC-SWCF方程能在較寬溫度范圍內(nèi)計算二元烷烴混合物以及二元烷烴-醇混合物的密度,其平均誤差分別為0.59%和1.16%,并可預測不同溫度、壓力以及組成下的合金的密度。對于由分子結(jié)構(gòu)比較簡單且差異不大的有機物所構(gòu)成的二元系統(tǒng),GC-SWCF方程可滿意計算氣液相平衡,其關(guān)聯(lián)計算得到的溫度平均偏差為1.84K,壓力平均偏差為3.20kPa,總體氣相平均偏差為1.98%。對于存在締合作用的系統(tǒng),GC-SWCF方程的計算效果稍差,但能再現(xiàn)實驗現(xiàn)象。
[Abstract]:The design, simulation and optimization of chemical processes can not be separated from the thermo-physical properties and phase equilibrium data. It is very important to simulate the thermo-physical properties and phase equilibrium data of the fluid by using the equation of state for guiding the actual industrial production, optimizing the operating conditions and perfecting the technological process. In the absence of experimental data, the development of state equations with predictive function is of great practical significance in expanding the application of the theoretical model in a wide range. In this paper, the group contribution method is introduced into the variable well wide square well chain fluid state equation (SWCF-VR), and the group contribution square well chain fluid state equation (GC-SWCF) is constructed. The model parameters of the equation of state are obtained by the group parameters. It is expected that the equation of state can be predicted. The contribution values of 8 organic groups and 16 metal groups to the model parameters in the GC-SWCF equation were obtained by using the experimental data of pure matter density, which laid a foundation for predicting the thermodynamic properties of the substances constructed from these groups. It is found that the GC-SWCF equation can predict the density of high carbon alkanes and 1-alcohols satisfactorily, and the total average deviations are 2.39% and 2.03%, respectively. In a wide range of temperature and pressure, the GC-SWCF equation can satisfactorily predict the density of 16 liquid metals, and the overall average deviation is only 0.16. Moreover, the GC-SWCF equation can well predict the enthalpy of evaporation of organic matter when it is far away from the critical point. The average error for the prediction of enthalpy of evaporation of olefins and ketones is 4.80% and 4.88%, respectively. Using a temperature-independent adjustable parameter, the GC-SWCF equation can calculate the densities of binary alkane mixtures and binary alkane alcohol mixtures in a wide range of temperatures. The average errors are 0.59% and 1.16%, respectively. The density of alloys at different temperatures, pressures and compositions can be predicted. For the binary system composed of organic compounds with relatively simple molecular structure and little difference, the GC-SWCF equation can satisfactorily calculate the vapor-liquid equilibrium. The average deviation of temperature and pressure is 1.84 KA and 3.20 KPA respectively, and the correlation calculation results show that the average deviation of temperature and pressure are 1.84 KA and 3.20 KPA, respectively. The average deviation of the total gas phase is 1.98. For the system with association interaction, the GC-SWCF equation is less effective, but it can reproduce the experimental phenomena.
【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】：TQ021
本文編號：2306182
[Abstract]:The design, simulation and optimization of chemical processes can not be separated from the thermo-physical properties and phase equilibrium data. It is very important to simulate the thermo-physical properties and phase equilibrium data of the fluid by using the equation of state for guiding the actual industrial production, optimizing the operating conditions and perfecting the technological process. In the absence of experimental data, the development of state equations with predictive function is of great practical significance in expanding the application of the theoretical model in a wide range. In this paper, the group contribution method is introduced into the variable well wide square well chain fluid state equation (SWCF-VR), and the group contribution square well chain fluid state equation (GC-SWCF) is constructed. The model parameters of the equation of state are obtained by the group parameters. It is expected that the equation of state can be predicted. The contribution values of 8 organic groups and 16 metal groups to the model parameters in the GC-SWCF equation were obtained by using the experimental data of pure matter density, which laid a foundation for predicting the thermodynamic properties of the substances constructed from these groups. It is found that the GC-SWCF equation can predict the density of high carbon alkanes and 1-alcohols satisfactorily, and the total average deviations are 2.39% and 2.03%, respectively. In a wide range of temperature and pressure, the GC-SWCF equation can satisfactorily predict the density of 16 liquid metals, and the overall average deviation is only 0.16. Moreover, the GC-SWCF equation can well predict the enthalpy of evaporation of organic matter when it is far away from the critical point. The average error for the prediction of enthalpy of evaporation of olefins and ketones is 4.80% and 4.88%, respectively. Using a temperature-independent adjustable parameter, the GC-SWCF equation can calculate the densities of binary alkane mixtures and binary alkane alcohol mixtures in a wide range of temperatures. The average errors are 0.59% and 1.16%, respectively. The density of alloys at different temperatures, pressures and compositions can be predicted. For the binary system composed of organic compounds with relatively simple molecular structure and little difference, the GC-SWCF equation can satisfactorily calculate the vapor-liquid equilibrium. The average deviation of temperature and pressure is 1.84 KA and 3.20 KPA respectively, and the correlation calculation results show that the average deviation of temperature and pressure are 1.84 KA and 3.20 KPA, respectively. The average deviation of the total gas phase is 1.98. For the system with association interaction, the GC-SWCF equation is less effective, but it can reproduce the experimental phenomena.
【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】：TQ021
【參考文獻】
相關(guān)期刊論文 前3條
1 ;Density Measurement of Liquid Metals Using Dilatometer[J];Journal of Materials Science & Technology;2006年04期
2 馬沛生;徐明;許文;張建侯;;NEW GROUP-CONTRIBUTION CORRELATIONS FOR ESTIMATION OF CRITICAL PROPERTIES[J];Journal of Chemical Industry and Engineering;1990年02期
3 Fakhri Yousefi;Hajir Karimi;Mohammad Mehdi Papari;;Tao-Mason狀態(tài)方程擴展用于重正烷烴(英文)[J];Chinese Journal of Chemical Engineering;2013年08期
，本文編號：2306182
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