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	1. Lattice Boltzmann simulation of the lateral migration of a particle in constant shear flow
	LIU Malin
	Chemical Engineering 01 May 2014
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	Abstract:The lateral migration of a particle in constant shear flow was investigated using the 3D lattice Boltzmann method. Relationships between particle rotation velocity, lateral velocity, equilibrium lateral position and wall velocity were analyzed and the slip velocity was discussed. Lateral forces, including shear lift force, rotational lift force and lateral drag force, were calculated from the simulation results. The total lateral force changed sign before reaching the equilibrium position. The shear lift force and lateral drag force were much larger than the rotation lift force. The balance between them determined the particle equilibrium lateral position. A new correlation for the shear lift force is proposed by analogy with Saffman's expression.
	TO cite this article:LIU Malin. Lattice Boltzmann simulation of the lateral migration of a particle in constant shear flow[OL].[ 1 May 2014] http://en.paper.edu.cn/en_releasepaper/content/4591622


	2. Quantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelle via Genetic Function Approximation
	Wen Sheng Wu,Can Yang Zhang,Quan Chen,Wen Jing Lin,Xin Dong Guo,Yu Qian,Li Juan Zhang
	Chemical Engineering 30 April 2014
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	Abstract:In this paper, we have developed the QSPR models about doxorubicin loading capacity of the four/six-arm star block polymer micelles using genetic function approximation (GFA) algorithm. The performances of the model, for example fitting ability, predictive ability, stability and generalization ability, have been confirmed by internal validation, external validation and Y- randomization test. The applicability domain of the optimization model also has been defined. The relationship of microstructure and drug loading capacity of polymeric micelles is analyzed. The QSPR model could be used to evaluate the drug loading capacity of polymeric micelles quantificationally, while simultaneously optimizing the design of formulation experiments.
	TO cite this article:Wen Sheng Wu,Can Yang Zhang,Quan Chen, et al. Quantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelle via Genetic Function Approximation[OL].[30 April 2014] http://en.paper.edu.cn/en_releasepaper/content/4594601

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	3. Drug Release from pH-Sensitive Micelles: Insight from Coarse-Grained Simulations
	NIE Shuyu,LIN Wenjign,YAO Na,GUO Xindong,ZHANG Lijuan
	Chemical Engineering 22 April 2014
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	Abstract:How to control the release of drugs is the precondition of the effectiveness of pH-sensitive micelles. Generally, the property of the polymers and the distribution of drugs in micelles can notably influence the drug release from micelles. On the other hand, the drug distribution inside micelles depends on the compatibilities between drugs and polymers. In this work, the dissipative particle dynamics simulation method is used to study the structural transformation of micelles during the protonation process and the drug release process from micelles with different drug distributions firstly. On this basis, the effect of polymer structures, including different lengths of hydrophilic, pH-sensitive and hydrophobic blocks, on drug release are also studied. In the end, several corresponding design principles of pH-sensitive polymers for drug delivery are proposed according to the simulation results. This work is in favor of understanding the drug release mechanism of pH-sensitive micelles, and is of great significance to the development of new multiblock pH-sensitive polymeric micelles.
	TO cite this article:NIE Shuyu,LIN Wenjign,YAO Na, et al. Drug Release from pH-Sensitive Micelles: Insight from Coarse-Grained Simulations[OL].[22 April 2014] http://en.paper.edu.cn/en_releasepaper/content/4593308


	4. Slip velocity of a buoyantly neutral particle in shear flow:a mathematical explanation
	LIU Malin
	Chemical Engineering 02 April 2014
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	Abstract:A calculation of the lateral migration of a buoyantly neutral particle in shear flow using the minimum disturbance principle showed that the slip velocity is important in determining the lateral equilibrium position. A mathematical analysis of the slip velocity using simulation and experimental results is given, which indicated that three factors: particle size, particle initial position and wall effect should be also taken into account in calculating the effective fluid velocity. The analysis, confirmed by lattice Boltzmann method (LBM) simulation, showed that the Segre-Silberberg effect exists in constant shear flow. The validity of the minimum disturbance principle for constant shear flow was verified by the agreement in the particle velocities calculated from the minimum disturbance principle and LBM simulation.
	TO cite this article:LIU Malin. Slip velocity of a buoyantly neutral particle in shear flow:a mathematical explanation[OL].[ 2 April 2014] http://en.paper.edu.cn/en_releasepaper/content/4591625


	5. Nitrogen-Reduced Graphene Oxide Modification for Improving Energy Conversion Efficiency of Dye-Sensitized Solar Cells
	Zhonghua Xiang,Xing Zhou,Dapeng Cao
	Chemical Engineering 24 March 2014
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	Abstract:As potential third generation photovoltaic cells, the dye-sensitized solar cells (DSSCs) have attracted extensive research interests and have become one of hot topics in current research. In this work, a series of the DSSCs based on the TiO2 photoanodes modified by graphene oxide (GO) and nitrogen reduced graphene oxide (N-rGO) were fabricated. Results indicated that N-rGO is a better TiO2 photoanode modifier of the DSSC, compared to GO. With the increase of addition amount of N-rGO, the open circuit voltage increases, while both the short circuit current and power conversion efficiency (PCE) of the DSSCs exhibit a maximum at the content of 0.2 wt% N-rGO. In particular, the maximum PCE of the DSSCs reaches 7.19% in this work, which gains a 13.23% enhancement compared to the PCE of 6.42% of conventional TiO2 DSSCs. The enhancement of the PCE of the DSSCs with N-rGO was mainly attributed to the reduction of electron recombination and the increase of electron transfer efficiency after incorporating N-rGO into TiO2 photoanodes.
	TO cite this article:Zhonghua Xiang,Xing Zhou,Dapeng Cao. Nitrogen-Reduced Graphene Oxide Modification for Improving Energy Conversion Efficiency of Dye-Sensitized Solar Cells[J].


	6. Optimization of Fermentation Medium of K.rhizophila.H5401 for Producing (R)-Adrenaline Using Response Surface Methodology
	CHEN Bingmei,XU Xiaoping
	Chemical Engineering 18 February 2014
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	Abstract:A bacterium strain Kocuria rhizophila.XL11 capable of producing (R)-adrenaline ((R)-epinephrine) with high optical purity (enantiomeric excess > 99%) was firstly isolated. Optimization of the fermentation medium was performed by using response surface methodology. Critical nutrients were initially selected according to a Plackett-Burman design, followed by an application of steepest ascent method to approach the optimal response area. The optimized medium composition for maximum adrenaline production by the mutant strain Kocuria rhizophila.H5401 was obtained based on a three-level three-factor Box-Behnken design, and the optimum concentrations of the critical factors were obtained as follows: glycerol 8.61 goL-1, peptone 7.22 goL-1 and NH4H2PO4 5.65 goL-1. The maximum yield of adrenaline was found to be 61.14%, which is an increase of 25.0% compared to that obtained from the original fermentation medium.
	TO cite this article:CHEN Bingmei,XU Xiaoping. Optimization of Fermentation Medium of K.rhizophila.H5401 for Producing (R)-Adrenaline Using Response Surface Methodology[OL].[18 February 2014] http://en.paper.edu.cn/en_releasepaper/content/4583994


	7. Study on the Cu species over chlorine-free CuY catalyst for oxidative carbonylation of methanol to dimethyl carbonate
	Zheng Huayan,Wang Jiazhen,Li Zhong
	Chemical Engineering 17 December 2013
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	Abstract:Three different preparation methods: liquid-phase ion exchange, incipient-wetness- impregnation and the novel method adopted by firstly ion exchange together with Cu(NO3)2- impregnated, are employed to prepare the CuHY catalysts, which are applied in oxidative carbonylation of methanol to dimethyl carbonate (DMC). Characterization of samples by XRD, H2-TPR, DIRFTS of CO adsorption, XPS, AAS and TEM, reveal that the catalyst prepared by liquid-phase ion exchange exhibits low catalytic activity because of the low content of copper and most of Cu species located in the sodalite units or hexagonal prisms, which are difficult to contact with reagent CO and O2. Dispersion of crystalline CuO is the main Cu species of the catalyst prepared by incipient-wetness-impregnation, while 30 percent of Cu2+ of the total amount of Cu is located in the sodalite units or hexagonal prisms, which is not helpful for catalytic activity. However, the catalyst, which is prepared by the novel method, exhibits the remarkable advantages that covers both preparation methods of liquid-phase ion exchange and incipient-wetness-impregnation. This novel method not only obtains CuO species that is beneficial to oxidative carbonylation of methanol to DMC, but also adjusts the location of Cu ions, which makes more Cu2+ locate in the supercages, as a result, Cu2+ can contact with CO and O2. Moreover, Cu2+ located in the supercages have shown the better catalytic performance for oxidative carbonylation compared with CuO species on the surface of the Y zeolites.
	TO cite this article:Zheng Huayan,Wang Jiazhen,Li Zhong. Study on the Cu species over chlorine-free CuY catalyst for oxidative carbonylation of methanol to dimethyl carbonate[OL].[17 December 2013] http://en.paper.edu.cn/en_releasepaper/content/4576209


	8. 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


	9. Synthesis of a novel alkenyl oxime and its response to metal ions
	Xu Haifeng,Zhong Hong,Wang Shuai
	Chemical Engineering 14 November 2013
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	Abstract:A novel collector 2-ethyl-2-hexenal oxime was synthesized using 2-ethyl-2-hexenal and hydroxylamine hydrochloride as raw materials. The yield of oxime was above 78% under the optimum conditions. This product was characterized by elemental analysis, infrared spectrum, mass spectrum, and NMR spectroscopy. The results of ultraviolet spectrum showed that the oxime exhibited stronger reaction ability with Cu(II) than with Ni(II), Fe(III), Ag(I), Co(II) and Zn(II) ions. Infrared spectroscopic analysis implicated that the oxime bound to Cu(II) ions through C=C and C=N groups.
	TO cite this article:Xu Haifeng,Zhong Hong,Wang Shuai. Synthesis of a novel alkenyl oxime and its response to metal ions[OL].[14 November 2013] http://en.paper.edu.cn/en_releasepaper/content/4569822


	10. The roles of iron-based addtives on the formation of NH3 and HCN during brown coal pyrolysis
	FU Chunhui,WANG Meijun,REN Xiurong,CHANG Liping
	Chemical Engineering 18 June 2013
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	Abstract:Pyrolysis of a Chinese lignite with high organic sulfur has been studied with a fixed bed quartz reactor to examine the effects of iron-based additive on the release of NH3 and HCN. During the pyrolysis of this low rank coal, the yield of HCN is dramatically increased through demineralization by HCl/HF washing, the release amount of NH3 is slightly increased and the content of nitrogen in char nearly unchanged, indicating that the inherent minerals influence significantly the secondary reactions of volatiles rather than the breakage of nitrogen species with large ring structure in char. 3wt% Fe with different precursors was added to the raw and demineralized coal by mechanical mixing method, and the effect of iron additive on the nitrogen transferring routes during coal pyrolysis varies with the precursors of additive. Both the additions of ferric acetate and ferrous oxalate in coal with and without demineralization decrease the release of HCN apparently during pyrolysis due to catalyze the secondary reactions of volitiles. But the ferrous oxalate decreases also the yield of NH3, which should be because the carbon dioxide from the decomposition of oxalate groups in the heating process can be adsorbed on the active sites relative to nitrogen and hydrogen to restrain the combination of nitrogen and hydrogen and make the nitrogen-containing species transforming to macromolecule structure in char.
	TO cite this article:FU Chunhui,WANG Meijun,REN Xiurong, et al. The roles of iron-based addtives on the formation of NH3 and HCN during brown coal pyrolysis[OL].[18 June 2013] http://en.paper.edu.cn/en_releasepaper/content/4548346

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