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Development of a bifurcation analysis approach based on gPROMS platform

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中国化学工程学报：英文版 2016年第12期24卷 1742-1749页

作者： Xueqing Kang hongye cheng Liwei Tong Lifang Chen Zhiwen Qi Max Planck Partner Group at the State Key Laboratory of Chemical Engineering School of Chemical Engineering East China University of Science and Technology

A bifurcation analysis approach is developed based on the process simulator gPROMS platform, which can automatically trace a solution path, detect and pass the bifurcation points and check the stability of solutions. The arclength continuation algorithm is incorporated as a process entity in gPROMS to overcome the limit of turning points and get multiple solutions with respect to a user-defined parameter. The bifurcation points are detected through a bifurcation test function τ which is written in C ++ routine as a foreign object connected with gPROMS through Foreign Process Interface. The stability analysis is realized by evaluating eigenvalues of the Jacobian matrix of each steady state solution. Two reference cases of an adiabatic CSTR and a homogenous azeotropic distillation from literature are studied, which successfully validate the reliability of the proposed approach. Besides the multiple steady states and Hopf bifurcation points, a more complex homoclinic bifurcation behavior is found for the distillation case compared to literature.

关键词：多重稳定的状态分叉分析继续算法 gPROMS

Reactive extraction for intensifying 2-ethylhexyl acrylate synthesis using deep eutectic solvent [Im:2PTSA]

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Green Energy & Environment 2021年第3期6卷 405-412页

作者： Ruizhuan Wang Hao Qin Jingwen Wang hongye cheng Lifang Chen Zhiwen Qi State Key Laboratory of Chemical Engineering and School of Chemical Engineering East China University of Science and Technology130 Meilong RoadShanghai200237China

2-Ethylhexyl acrylate(2-EHA)is one of the most widely used acrylates in the polymer industry,which is synthesized via Fisher esterification that is limited by chemical equilibrium.To intensify the esterification process,in this work,reactive extraction concept is proposed,with halogen-free deep eutectic solvent(DES[Im:2PTSA])as dual solvent-catalyst that consists of imidazole(Im)and p-toluenesulfonamide(PTSA).The bifunctional effects of the DES[Im:2PTSA]are evaluated by thermodynamic analysis and experimental study.Favorable phase splitting is verified byσ-potential analysis predicted by COSMO-RS theory,combined with experiments,and the optimal acid-to-alcohol molar ratio is set to 1.2.The esterification kinetics is then experimentally determined and fitted using the molar-based and activity-based pseudo-homogeneous(PH)models,respectively.The activity-based PH model,that considers the bifunctional roles of the DES,proves to be more accurate with small RMSD of 0.0344.The stability of DES after recycling is validated to further confirm the industrial prospects of DES[Im:2PTSA]in 2-EHA production.

关键词： 2-Ethylhexyl acrylate Deep eutectic solvent Reactive extraction Esterification kinetics COSMO-RS

A rate-based method for dynamic analysis and optimal design of reactive extraction: n-Hexyl acetate esterification as an example

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Chinese Journal of Chemical Engineering 2020年第1期28卷 76-83页

作者： Xutao Hu Hao Qin Biao Hu hongye cheng Lifang Chen Zhiwen Qi Max Planck Partner Group at the State Key Laboratory of Chemical Engineering School of Chemical Engineering East China University of Science and Technology

The dynamic analysis and optimal design of reactive extraction are challenging due to high nonlinearity of model equations and tough decision of judging criteria. In this work, a dynamic rate-based method is developed on g PROMS platform to get easy access to the solutions of reactive extraction with phase splitting. Based on rigorous criteria, dynamic analysis from initial state to final equilibrium(e.g., evolution of phase composition, mass transfer rate and reaction rate) and optimal design of operating conditions(e.g., extractant dosage and feed molar ratio) are achieved. To illustrate the method, the esterification of n-hexyl acetate is taken as an example. The approach proves to be reliable in the analysis and optimization of the exemplified system, which provides instructive reference for further process design and simulation of reactive extraction.

关键词： Reactive extraction Dynamic rate-based method Optimal design Process simulation n-Hexyl acetate esterification

Reactive extraction for synthesizing long chain ester butyl hexanoate intensified by deep eutectic solvent

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Chinese Journal of Chemical Engineering 2021年第8期34卷 120-127页

作者： Yishan Zhou Hao Qin hongye cheng Lifang Chen Bingjian Zhang Zhiwen Qi State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China Key Laboratory of Low-carbon Chemistry&Energy Conservation of Guangdong Province Sun Yat-sen UniversityGuangzhou 510275China

Butyl hexanoate(BuHE)is an important long-chain ester that is widely used in the food,beverage and cosmetic industries.In this work,reactive extraction concept was proposed to intensify the BuHE formation in a biphasic system,in which deep eutectic solvent(DES)comprising 2-methylimidazole(2-MIm)and p-toluenesulfonic acid(PTSA)was used as dual solvent-catalyst.First,the effect of 2-MIm to PTSA molar ratio on esterification was investigated to determine the optimum DES of[2-MIm:2PTSA],which was characterized by FT-IR and TGA.Then,the liquid–liquid equilibrium(LLE)and esterification experiments were carried out to confirm the extraction and catalytic effect of[2-MIm:2PTSA],respectively.Afterwards,the pseudo-homogeneous kinetic model was employed to describe the esterification kinetics.Finally,the intensification mechanism of reactive extraction for BuHE formation was proposed according to the experiments and interaction effect analysis.

关键词： Esterification Reactive extraction Deep eutectic solvent Catalysis effect Solvent effect Pseudo-homogeneous kinetic model

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新型内啮合S型齿轮啮合效率计算与分析

机械传动 2024年第3期48卷 59-66页

作者：程洪业贾超方宗德福州大学机械工程及自动化学院福建福州350108 西北工业大学机电学院陕西西安710072

为了准确计算新型内啮合S型齿轮的啮合效率,引入了考虑轮齿表面滑差、润滑油状况及时变载荷等因素的弹流润滑时变摩擦模型;分析啮合齿面润滑机制,通过轮齿接触分析(Tooth ContactAnalysis,TCA)及轮齿承载接触分析,计算了啮合齿面滑动摩... 详细信息

为了准确计算新型内啮合S型齿轮的啮合效率,引入了考虑轮齿表面滑差、润滑油状况及时变载荷等因素的弹流润滑时变摩擦模型;分析啮合齿面润滑机制,通过轮齿接触分析(Tooth ContactAnalysis,TCA)及轮齿承载接触分析,计算了啮合齿面滑动摩擦因数及摩擦损失功率;在此基础上,获得内啮合S型齿轮啮合周期内的瞬时啮合效率和平均啮合效率,并给出了计算实例。研究结果表明,在相同设计参数下,新型内啮合S型齿轮较渐开线齿轮有更高的啮合效率;经螺旋线修形后,新型内啮合S型齿轮的啮合效率有所提高且随修形量的增大而增大。

关键词：新型内啮合S型齿轮轮齿接触分析轮齿承载接触分析啮合效率

Overview of acidic deep eutectic solvents on synthesis,properties and applications

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Green Energy & Environment 2020年第1期5卷 8-21页

作者： Hao Qin Xutao Hu Jingwen Wang hongye cheng Lifang Chen Zhiwen Qi Max Planck Partner Group at the State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and Technology

This review divides the acidic deep eutectic solvents(ADES) into Br?nsted and Lewis DES according to their diversity of acidic character.The hydrogen bond donors and halide salts for formulating an ADES are classified, the synthesis methods are described, and the physicochemical properties including freezing point, acidity, density, viscosity and conductivity are presented. Furthermore, the applications of Br?nsted acidic deep eutectic solvents(BADES) and Lewis acidic deep eutectic solvents(LADES) are overviewed, respectively, covering the fields in dissolution, extraction, organic reaction and metal electrodeposition. It is expected that the ADES has great potential to replace the pollutional mineral acid, expensive and unstable solid acid, and costly ionic liquid in many acid-employed chemical processes, thus meeting the demands of green chemistry.

关键词： Acidic deep eutectic solvent Brφnsted acidity Lewis acidity Green chemistry

Efficient Knoevenagel condensation catalyzed by imidazole-based halogenfree deep eutectic solvent at room temperature

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Green Energy & Environment 2020年第2期5卷 124-129页

作者： Hao Qin Yishan Zhou Qian Zeng hongye cheng Lifang Chen Bingjian Zhang Zhiwen Qi Max Planck Partner Group at the State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and Technology130 Meilong RoadShanghai200237China School of Chemical Engineering and Technology Sun Yat-Sen University135 Xingang West RoadGuangzhou510275China

For the first time,we employed the halogen-free deep eutectic solvent(DES)into the Knoevenagel condensation between aromatic aldehydes and active methylene compounds at room temperature.The DESs[3Im:PTSA]and[4Im:PTSA]were prepared by imidazole(Im)and p-tol-uenesulfonic acid(PTSA),which were experimentally screened from a series of organic acids with imidazole.a,b-Unsaturated carbonyl compounds were obtained in good to excellent yields under solvent-free conditions with fast reaction rate.These two DESs can be reused for multiple times with no loss of catalytic activity.

关键词： Halogen-free DES Knoevenagel condensation Room temperature Recyclable catalyst Solvent-free condition

Effect of water on extractive desulfurization of fuel oils using ionic liquids： A COSMO-RS and experimental study

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Chinese Journal of Chemical Engineering 2017年第2期25卷 159-165页

作者： Zhen Song Dian Yu Qian Zeng Jingjing Zhang hongye cheng Lifang Chen Zhiwen Qi Max Planck Partner Group at the State Key Laboratory of Chemical Engineering School of Chemical Engineering East Chino University of Sdence and Technology Shanghai 200237 China

When evaluating ionic liquids(ILs) for extractive desulfurization(EDS) of fuel oils, the inevitable presence of water in the system may have a significant and in many cases strongly negative effect. However, few studies have considered this particular issue and a promoted water effect on EDS is scarcely reported. In this work,COSMO-RS was firstly employed to calculate the capacity and selectivity for EDS of various IL/H_2 O mixtures,which cover different IL characters and a wide water concentration range. Experiments were then conducted with a representative IL [C_4MIM][H_2PO_4], whose stable and even promoted extraction performance with a small amount of water was suggested by COSMO-RS. Through analyses of the desulfurization ratio, the crosssolubility and the water content in the desulfurized fuel, the promoted effect of water within a certain range(b 10 wt%) was experimentally demonstrated. Moreover, such effect of water was explained combining the viscosity, the solvent–solute interactions and the COSMO-RS based analysis.

关键词：脱硫效果离子液体液体萃取燃料油进水实验浓度范围萃取性能

COSMO-RS prediction and experimental verification of 1,5-pentanediamine extraction from aqueous solution by ionic liquids

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Green Energy & Environment 2021年第3期6卷 422-431页

作者： Chenhao Jiang hongye cheng Zexian Qin Ruizhuan Wang Lifang Chen Chen Yang Zhiwen Qi Xiucai Liu State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and Technology130 Meilong RoadShanghai200237China Institute of Biobased Materials East China University of Science and Technology130 Meilong RoadShanghai200237China Cathay Biotech Inc. 1690 Cailun RoadShanghai201203China

1,5-Pentanediamine(PDA)produced by biological fermentation becomes popular,but the separation of PDA from the broth is a typical difficult problem.In this work,the performance of 200 ionic liquids(ILs),formed by combining 25 cations and 8 anions,in the extraction of PDA from aqueous solution were evaluated using COSMO-RS model.The extraction mechanism was investigated with the help ofσ-profile and interaction energy analyses.Both the cation and anion have impacts on the extraction efficiency,where cation mainly influences the interaction of IL with PDA and anion affects the hydrophobicity of IL.The IL composed of long alkyl-chain in cation and the anion of[PF6]-or[TF2 N]-,which has theσ-profile more likely distributed in the nonpolar region but less distributed in the polar region,is favorable for extraction.The experimental liquid-liquid equilibrium demonstrated the effects of cation and anion on extraction performance,which validated the reliability of COSMO-RS model in IL screening for PDA extraction.The IL[IM-1,8][PF6]could serve as a promising extractant for the downstream separation process of the biological production of PDA.

关键词： 1,5-Pentanediamine Ionic liquids Aqueous solution Extraction COSMO-RS model