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	1. Li-doped Copper-based Metal-organic Frameworks for Methanol Adsorption: A computational study
	WU Ying,LIU Defei,XI Hongxia
	Chemical Engineering 03 September 2014
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	Abstract:GCMC simulations combined with density functional theory (DFT) calculations were performed to evaluate the functionality effect of Li-doping on methanol adsorption over copper-based metal-organic frameworks (MOFs). Compared to the original Cu-BTC, Cu-BTC-Li shows higher methanol capacity and more continuous adsorption behavior in the measured pressure range. It can be attributed to the new adsorption sites (Li-sites) created by Li atoms, which turn to be the first preferential adsorption sites instead of Cu-sites. Li-doping also shows varied effects on methanol adsorption at different pressures. The electrostatic interaction between methanol-framework plays predominant role (with contribution over 95%) in the adsorption at low pressures, and Li-doping enhances adsorption by increasing the electrostatic potential of the framework. Whereas the adsorption is governed by dispersive interactions at high pressures, which can be improved by Li-doping through sterically compressing the adsorption space in the cages.?????
	TO cite this article:WU Ying,LIU Defei,XI Hongxia. Li-doped Copper-based Metal-organic Frameworks for Methanol Adsorption: A computational study[J].


	2. Solid-Liquid Extraction Kinetics of Phenolic Compounds from Chinese Green Tea
	Xi Jun
	Chemical Engineering 16 November 2013
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	Abstract:In this paper, the solid-liquid extraction kinetics of phenolic compounds from Chinese green tea using 50% ethanol at different extraction pressures was studied. The mechanism of extraction process was assumed to occur in two stages. The first step corresponds to a simple washing of the active ingredients from the particle surface. In the second step, the extraction is controlled by diffusion from within the solid particles to the solvent. The Kadi's model had been applied to estimate the ultrahigh pressure extraction kinetic. The kinetic coefficients of this mathematical model were calculated using the experimental results obtained from ultrahigh pressure extraction and conventional solvent extraction. The results showed a good prediction of Kadi's model for extraction kinetics in all experiments (R2≥0.996), which gave the possibility for estimation of the extraction rate and extent of ultrahigh pressure extraction.
	TO cite this article:Xi Jun. Solid-Liquid Extraction Kinetics of Phenolic Compounds from Chinese Green Tea[OL].[16 November 2013] http://en.paper.edu.cn/en_releasepaper/content/4570439

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	3. Correlation of solubility and Prediction of the Mixing Properties of Ginsenoside Compound K in various solvents
	LI Runyan,YAN Hao,WANG Zhao,GONG Junbo
	Chemical Engineering 25 July 2012
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	Abstract:The solubilities of ginsenoside compound K in pure solvents and binary mixture solvents were determined at several temperatures from 278.15 K to 318.15 K by a static analytical method. The experimental solubility data in pure solvents were correlated by the van't Hoff plot, modified Apelblat equation, λh (Buchowski) equation, Wilson model and NRTL model, with the Wilson model giving the best correlation results. Based on the Wilson model and experimental data, the mixing Gibbs free energies, enthalpies and entropies of solutions and activity coefficients in pure solvents were predicted, and other thermodynamic properties (infinite-dilution activity coefficients and excess enthalpies) were calculated as well. In addition, the solubility was maximal at a certain water mole fraction in acetone + water mixture and acetonitrile + water mixture, whereas in methanol + water system, the solubility decreases with the water concentration increases monotonically. The solubilities in mixture solvents were correlated by the components of solvent using Wilson model. The partial molar Gibbs free energies with negative values were obtained, which indicates the changing of the solubility.
	TO cite this article:LI Runyan,YAN Hao,WANG Zhao, et al. Correlation of solubility and Prediction of the Mixing Properties of Ginsenoside Compound K in various solvents[OL].[25 July 2012] http://en.paper.edu.cn/en_releasepaper/content/4485546


	4. Correlation of Solubility and Prediction of the Mixing Properties of Capsaicin in Different Pure Solvents
	YAN Hao,WANG Zhao,WANG Jingkang
	Chemical Engineering 25 July 2012
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	Abstract:Using a static analytical model, experimental solubility data were obtained for capsaicin in n-hexane, cyclohexane, carbon disulfide, butyl ether, and isopropyl ether at temperatures ranging from 278.15 K to 323.15 K. The melting temperature and fusion enthalpy of capsaicin were measured using differential scanning calorimetry. The measured solubility data were well correlated by the van't Hoff, modified Apelblat, λh (Buchowski), Wilson, and NRTL models, with the Wilson model showing the best agreement. The activity coefficients of capsaicin and the mixing Gibbs free energies, enthalpies, and entropies of the resulting solutions were predicted based on the Wilson model parameters at measured solubility points. In addition, the infinite-dilution activity coefficients and excess enthalpies of capsaicin were estimated. Finally, the effects of solute-solvent intermolecular repulsive interactions on the solubility behavior and the values of mixing Gibbs free energy were discussed.
	TO cite this article:YAN Hao,WANG Zhao,WANG Jingkang. Correlation of Solubility and Prediction of the Mixing Properties of Capsaicin in Different Pure Solvents[OL].[25 July 2012] http://en.paper.edu.cn/en_releasepaper/content/4485567


	5. Extraction of Polyphenolic Antioxidants from Green Tea by Ultrahigh Pressure Technique
	XI Jun
	Chemical Engineering 08 May 2012
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	Abstract:A new extraction technique, ultrahigh pressure extraction, was used to obtain antioxidants from green tea. The response surface methodology was employed to optimize the extraction process. The effects of ethanol concentration (33.2-66.8 %), pressure (281.8-618.2 MPa) and liquid/solid ratio (11.6-28.4 mL/g) on the total phenolic content and DPPH free radical scavenging activity were investigated. ANOVA showed that second order polynomial models produced a satisfactory fitting of the experimental data with regard to total phenolic content (R2 = 0.9996, P<0.0001) and antioxidant capacity (R2 = 0.9986, P<0.0001). The optimal condition determined was as follows: ethanol concentration 50%, pressure 490 MPa and liquid/solid ratio 20 mL/g. Under this condition, the maximum total phenolic content and antioxidant activity of 583.8±0.9 mg/g DW and 85.6±0.7% could be achieved, respectively, which were well matched with the predicted value.
	TO cite this article:XI Jun. Extraction of Polyphenolic Antioxidants from Green Tea by Ultrahigh Pressure Technique[OL].[ 8 May 2012] http://en.paper.edu.cn/en_releasepaper/content/4477883


	6. Phase Equilibrium of Ternary System NH4Cl-CaCl2-H2O at 25℃, 50℃ and 75℃
	Yuan Junsheng,Zhang Jijun,Li Xia,Chen Jianxin
	Chemical Engineering 31 January 2012
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	Abstract:The equilibrium data on the ternary system of NH4Cl-CaCl2-H2O at 25℃, 50℃ and 75℃ were investigated using the wet-residue method. The experimental results show that there are two pure phase crystal areas of NH4Cl and CaCl2•6H2O and their mixture phase crystal areas at 25℃. There are three pure phase crystal areas of NH4Cl, 2NH4Cl•CaCl2•3H2O and CaCl2•2H2O, two mixture phase crystal areas of NH4Cl and 2NH4Cl•CaCl2•3H2O, and 2NH4Cl•CaCl2•3H2O and CaCl2•2H2O in the system at 50℃ and 75℃. A new hydration double salt (2NH4Cl•CaCl2•3H2O) was found in the ternary equilibrium system for the first time.
	TO cite this article:Yuan Junsheng,Zhang Jijun,Li Xia, et al. Phase Equilibrium of Ternary System NH4Cl-CaCl2-H2O at 25℃, 50℃ and 75℃[OL].[31 January 2012] http://en.paper.edu.cn/en_releasepaper/content/4462577


	7. Supports Effect in Nickel Phosphide Hydrodesulfurization Catalyst
	Teng Yang ,Wang Anjie ,Li Xiang ,Lu Mohong ,Hu Yongkang
	Chemical Engineering 08 November 2006
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	Abstract:Six kinds of materials (MCM-41, HY, mechanically mixed HY/MCM-41, SiO2, TiO2 and Al2O3) supported nickel phosphide catalysts were prepared by co-impregnation method and characterized by N2 BET specific surface area measurements, temperature-programmed reduction (TPR) and X-ray diffraction (XRD). Dibenzothiophene hydrodesulfurization (HDS) activities of these catalysts were measured at 553-613K and 4MPa in a three-phase fixed-bed reactor. Among these supports, siliceous MCM-41-supported nickel phosphide catalyst showed the best HDS activities because of its high surface area and week interaction with active compositions. Nickel phosphide supported on all aluminum containing supports showed lower activities, especially for Al2O3, as the aluminum in the support interacts strongly with phosphorous. An in-depth study on mechanically mixed HY/MCM-41-supported nickel phosphide showed that the properties of both HY and phosphide was destroyed with the aluminum phosphates formation, which reduced the HDS activities for catalysts.
	TO cite this article:Teng Yang ,Wang Anjie ,Li Xiang , et al. Supports Effect in Nickel Phosphide Hydrodesulfurization Catalyst[OL].[ 8 November 2006] http://en.paper.edu.cn/en_releasepaper/content/9385


	8. Modeling and Simulation of Extraction of Acetic Acid from Water
	Xiao Xianjiang ,Ding Ganhong ,Wang Lijun,Li Xi
	Chemical Engineering 11 May 2006
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	Abstract:Acetic acid extraction is an important operation in industrial field. This paper focuses on the modeling and simulation of the extraction tower. To simulate the column correctly, the liquid phase non-idealities were described by UNIQUAC model. The binary parameters were regressed from liquid-liquid equilibria experiment data. The model of the column was built by considering mass balance, equilibrium balance and summation equations. Newton-Raphson method was used to solve the non-linear equations. Model results agreed well with the industrial data
	TO cite this article:Xiao Xianjiang ,Ding Ganhong ,Wang Lijun, et al. Modeling and Simulation of Extraction of Acetic Acid from Water[OL].[11 May 2006] http://en.paper.edu.cn/en_releasepaper/content/6561


	9. Recent Developments in Asymmetric Diels-Alder Reaction
	Wang Xuejun
	Chemical Engineering 28 November 2005
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	Abstract:The Diels-Alder cycloaddition reaction’s widespread application is the introduction of up to four new contiguous asymmetric centers with good yields, high selectivity and predictability. 65 references were cited to review the recent developments in asymmetric Diels-Alder reaction, including the mechanism, the new catalysts and ligands, and the new applications.
	TO cite this article:Wang Xuejun. Recent Developments in Asymmetric Diels-Alder Reaction[OL].[28 November 2005] http://en.paper.edu.cn/en_releasepaper/content/3798


	10. Selective adsorption property of collagen fibre adsorbent for tea polyphenols
	Liao Xue-pin,Lu Zhong-bing,Deng Hui, Du Xiao,DU Xiao
	Chemical Engineering 04 April 2005
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	Abstract:A novel adsorbent was prepared based on cattle hide collagen fibres. It was found that the collagen fibre adsorbent can selectively adsorb galloylated catechins (EGCG, GCG and ECG) from tea polyphenols (TP) with the extent of adsorption higher than 90%. The extent of adsorption for C, EGC and EC was relatively lower. In case of caffeine, the extent of adsorption was only 11.2%, imply that most of caffeine was left in residual solution. Eluted by acetone-water solution, the purified TP was obtained in which the total content of EGCG, GCG and ECG was 93.8% whilst the content of caffeine was decreased from 9.7% in original TP to 0.04%. The recovery rates of EGCG, GCG and ECG were higher than 80%. Further studies showed that the adsorption selectivity of hide collagen fibre adsorbent to the components of TP is related with their molecular structures.
	TO cite this article:Liao Xue-pin,Lu Zhong-bing,Deng Hui, Du Xiao, et al. Selective adsorption property of collagen fibre adsorbent for tea polyphenols[OL].[ 4 April 2005] http://en.paper.edu.cn/en_releasepaper/content/1783

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