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Chinese Journal of Chemical Engineering 2020年第7期28卷 1805-1808页

作者： shuguang xiang Jiye Wang Institute of Process Systems Engineering Qingdao University of Science&TechnologyQingdao 266042China

Based on the quantum chemical descriptors and the activities for isoprene polymerization of 12 neodymium carboxylates obtained by authors’earlier work,statistical analysis of data was made and a QSAR model correlating the quantum chemical descriptors and the activity was built with the partial least square(PLS)*** model is:A=51602εHOMO+6σ+12546,which indicates that the catalytic activity A is positively correlated with the HOMO energyεHOMOand the ligand polarizabilityσ,with the contribution ofσbeing larger,εHOMO *** model’s coefficient of determination r^2=0.96 and that of cross validation q^2=0.94,both being close to 1,which means that its quality is well and its predictive power is *** of the modeling process and the resulted QSAR model,together with the interpretation of the model’s mechanism,also shows that the model obtained from this study is valid and *** to the QSAR model,the mechanism of catalyst activity can be interpreted as that neodymium carboxylates with higher HOMO energy and larger ligand polarizability are easier to react with the co-catalysts so as to produce more active and stable centers of catalyst,resulting in a higher activity.

关键词： Neodymium carboxylate QSAR modeling Isoprene coordination polymerization Catalyst

Design of heat exchanger network based on entransy theory

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Chinese Journal of Chemical Engineering 2018年第8期26卷 1692-1699页

作者： Li Xia Yuanli Feng Xiaoyan Sun shuguang xiang Institute of Process System Engineering Ojngdao University of Sdence and Technology Qingdao 266042China

The heat exchanger network(HEN) synthesis problem based on entransy theory is analyzed. According to the characteristics of entransy representation of thermal potential energy, the entransy dissipation represents the irreversibility of the heat transfer process, the temperature difference determines the entransy dissipation, and four HEN design steps based on entransy theory are put forward. The present study shows how it is possible to set energy targets based on entransy and achieve them with a network of heat exchangers by an example of heat exchanger network design for four streams. In order to verify the correctness of the heat exchanger networks design method based on entransy theory, the synthesis of the HEN for the diesel hydrogenation unit is studied. Using the heat exchange networks design method based on entransy theory, the HEN obtained is consistent with energy targets. The entransy transfer efficiency of HEN based on entransy theory is 92.29%, higher than the entransy transfer efficiency of the maximum heat recovery network based on pinch technology.

关键词： Process systems Heat exchanger network synthesis Heat transfer Entransy Energy target Pinch

A novel method based on entransy theory for setting energy targets of heat exchanger network

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Chinese Journal of Chemical Engineering 2017年第8期25卷 1037-1042页

作者： Li Xia Yuanli Feng Xiaoyan Sun shuguang xiang Institute of Process System Engineering Qingdao University of Science and Technology

A T-Q diagram based on entransy theory is applied to graphically and quantitatively describe the irreversibility of the heat transfer *** hot and cold composite curves can be obtained in the T-Q *** entransy recovery and entransy dissipation that are affected by temperature differences can be obtained through the shaded area under the composite *** method for setting the energy target of the HENs in T-Q diagram based on entransy theory is proposed.A case study of the diesel oil hydrogenation unit is used to illustrate the application of the *** results show that three different heat transfer temperature differences is 10 K,15 K and 20 K,and the entransy recovery is 5.498×10~7k W·K,5.377×10~7k W·K,5.257×10~7k W·K,*** the entransy transfer efficiency is 92.29%,91.63%,90.99%.Thus,the energy-saving potential of the HENs is obtained by setting the energy target based on the entransy transfer efficiency.

关键词： Heat transfer Process systems Entransy Energy target T-Qdiagram

A projected Newton algorithm based on chemically allowed interval for chemical equilibrium computations

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Frontiers of Chemical Science and Engineering 2024年第3期18卷 25-37页

作者： Hongbin Lu Shaohui Tao Xiaoyan Sun Li Xia shuguang xiang Institute of Process Systems Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao266042China

The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson *** this algorithm is known for its quadratic convergence near the solution,it is less effective far from the solution,especially for ill-conditioned *** such cases,the algorithm may fail to converge or require excessive *** address these limitations,a projected Newton method is introduced to incorporate the concept of *** method constrains the Newton step by utilizing a chemically allowed interval that generates feasible descending ***,we utilize the positive continuous fraction method as a preconditioning technique,providing reliable initial values for solving the *** numerical results are compared with those derived using the regular Newton-Raphson method,the Newton-Raphson method based on chemically allowed interval updating rules,and the bounded variable least squares method in six different test *** numerical results highlight the robustness and efficacy of the proposed algorithm.

关键词： chemical equilibrium reactive transport modeling numerical methods projected Newton method

A generalized alpha function of Peng-Robison equation of state for non-polar,weakly polar and polar compounds

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Chinese Journal of Chemical Engineering 2023年第6期58卷 234-243页

作者： Wenying Zhao Yuxiang Ge Xuxue Zhang Xiaoyan Sun shuguang xiang Faculty of Chemistry and Chemical Engineering Qilu Normal UniversityJinan 250200China Faculty of Chemical Engineering Qingdao University of Science&TechnologyQingdao 266042China

A novel alpha function for Peng-Robinson equation of state was proposed and generalized with acentric factor and dipole moment for predicting thermodynamic properties of non-polar,weakly polar,and polar *** parameters of new alpha function were fitted with vapor pressures of 70 *** different methods were investigated for the correlation of parameters of new alpha function and Heyen alpha *** generalized new alpha function passed the consistency *** results indicated that the predictive accuracy of generalized new alpha function and generalized Heyen alpha function was improved for the estimation of vapor pressure of 11 kinds of compounds,with the average relative deviations(ARDs)being 2.60%and 2.76%.The ARDs of the two generalized alpha functions were 2.04%and 2.09%for the enthalpy of ***,the generalized new alpha function and the other alpha functions had great deviations for the prediction of liquid volumes and isobaric heat *** alpha function that was generalized with acentric factor and reduced dipole moment was more accurate than that was generalized with acentric factor,especially for the prediction of vapor pressure and enthalpy of vaporization of polar compounds.

关键词： PR EoS Alpha function Acentric factor Reduced dipole moment

The extraction of aromatics using N-methylpyrrolidone: Liquid-liquidequilibrium determination and mechanism exploration

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Chinese Journal of Chemical Engineering 2023年第12期64卷 117-127页

作者： Yanjing Li Shilong Dong Lili Wang Xiaoyan Sun Wenying Zhao shuguang xiang College of Chemical Engineering Qingdao University of Science and TechnologyQingdao 266042China College of Chemistry and Chemical Engineering Qilu Normal UniversityJinan 250200China

LLE data of cyclooctane/3-methylpentane + benzene/toluene + N-methylpyrrolidone (NMP) at 298.15 Kand 313.15 K under a pressure of 101.3 kPa were measured in this work. The Othmer-Tobias and Handequations were adopted to validate the reliability of LLE data, where the correlation coefficients (R2) wereclose to unity, indicating the high reliability of the experimental data. The experimental data were analyzed using the distribution coefficient (D) and separation factor (S), and the effect of NMP extracting benzene and toluene from aromatics was explored. Meanwhile, the reason for the different extractionefficiencies of benzene and toluene using NMP was analyzed by quantum chemical calculations. TheNRTL and UNIQUAC thermodynamic models were used to correlate the liquid–liquid equilibrium data,and the relevant binary interaction parameters were obtained. The calculated root mean square deviation(RMSD) were all less than 0.0063, indicating that the obtained binary interaction parameters can be usedto simulate and calculate the extraction of aromatics using NMP.

关键词： Extraction Liquid-liquid equilibrium Thermodynamic models Quantum chemistry calculation

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

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Chinese Journal of Chemical Engineering 2023年第5期57卷 30-38页

作者： Li Xia Yule Pan Tingting Zhao Xiaoyan Sun Shaohui Tao Yushi Chen shuguang xiang Institute of Process System Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Petro-Cyber Works Information Technology Company Limited Shanghai Branch Shanghai 200120China

Molecular property depends on the property, the number of the elements, and the interaction between elements(such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound *** new methods can be used to estimate the liquid heat capacity of silicon-containing compounds,which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects.

关键词： Thermodynamic Properties Model Prediction Elements and Chemical Bonds

Design method of extractant for liquid-liquid extraction based on elements and chemical bonds

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Chinese Journal of Chemical Engineering 2024年第4期68卷 193-202页

作者： Yuwen Wei Chunling Zhang Yue Zhang Lili Wang Li Xia Xiaoyan Sun shuguang xiang Institute of Process System Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Yantai Guobang Chemical Machinery Technology Co. Ltd.Yantai 264002China

In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value.

关键词： Molecular design Element and chemical bonds Molecular simulation Thermodynamics Solvent extraction

A review of low-temperature heat recovery technologies for industry processes

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Chinese Journal of Chemical Engineering 2019年第10期27卷 2227-2237页

作者： Li Xia Renmin Liu Yiting Zeng Peng Zhou Jingjing Liu Xiaorong Cao shuguang xiang College of Chemical Engineering Qingdao University of Science and TechnologyQingdao 266042China Chemistry and Chemistry Engineering Faculty Qilu Normal UniversityJinan 250013China

The amount of low-temperature heat generated in industrial processes is high,but recycling is limited due to low grade and low recycling efficiency,which is one of the reasons for low energy *** implies that there is a great potential for low-temperature heat recovery and *** article provided a detailed review of recent advances in the development of low-temperature thermal upgrades,power generation,refrigeration,and thermal energy *** detailed description will be given from the aspects of system structure improvement,work medium improvement,and thermodynamic and economic performance *** also pointed out the development bottlenecks and future development trends of various *** low-temperature heat combined utilization technology can recover waste heat in an all-round and effective manner,and has great development prospects.

关键词： Low-temperature heat Heat pump Power generation Heat storage Refrigeration

Phase equilibrium data prediction and process optimizationin butadiene extraction process

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Chinese Journal of Chemical Engineering 2024年第7期71卷 1-12页

作者： Baowei Niu Yanjie Yi Yuwen Wei Fuzhen Zhang Lili Wang Li Xia Xiaoyan Sun shuguang xiang Institute of Process System Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China

In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by *** accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium *** results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing ***-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS *** predicted phase equilibrium data were checked for *** NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium *** device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction *** simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2%compared to that using the commercial simulation software,Aspen Plus and its *** average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and *** best phase equilibrium data and thermodynamic model parameters for butadiene extraction are *** improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.

关键词： Butadiene extraction Phase equilibrium data Prediction methods Thermodynamic modeling Process simulation