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动力学 6

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&alpha 1

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Thermal decomposition mechanism of ammonium sulfate catalyzed by ferric oxide

Xingfu SONG, Jingcai ZHAO, Yunzhao LI, Ze SUN, Jianguo YU

《化学科学与工程前沿（英文）》 2013年第7卷第2期页码 210-217 doi: 10.1007/s11705-013-1320-y

摘要： The decomposition mechanism of ammonium sulfate catalyzed by ferric oxide was investigated in this paper. The decomposition kinetics parameters were determined via a global optimization of the Kissinger iterative method using the non-isothermal thermogravimetric analysis data. The products and intermediates were synchronously characterized by X-ray diffraction and mass spectrometry. The obtained results indicate that the decomposition process of ammonium sulfate catalyzed by ferric oxide can be divided into four stages of which the activation energies are 123.64, 126.58, 178.77 and 216.99 kJ·mol respectively. The decomposition mechanisms at the first and the fourth stage both belong to Mample power theorem, the second stage belongs to Avrami-Erofeev equation and the third belongs to contracting sphere (volume) equation. The corresponding pre-exponential factors ( ) are calculated simultaneously.

关键词： ammonium sulfate decomposition kinetics ferric oxide thermogravimetric analysis

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碱式碳酸锌热分解机理及动力学

马正先,韩跃新,刘春生,郑龙熙,王泽红

《中国工程科学》 2003年第5卷第10期页码 78-82

摘要：

采用TG、DTA、DTG等热分析手段研究了碱式碳酸锌热分解过程，热分析研究结果显示, Zn₅(CO₃)₂·(OH)₆为一步分解而得到纳米氧化锌，研究得到的机理模型证明其热分解过程符合随机核化机理。利用XRD，TEM等测试手段对纳米氧化锌的结构和形貌进行了表征，结果表明，通过Zn₅(CO₃)₂·(OH)₆热分解方法可以获得结晶性及分散性良好、粒径分布窄、粒度约为10nm左右的纳米氧化锌。

关键词：纳米氧化锌碱式碳酸锌机理动力学热分解

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Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

《化学科学与工程前沿（英文）》 doi: 10.1007/s11705-022-2294-4

摘要： In this work, the influence of the initial chemical potential gradient, stirring speed, and polymer type on sulfamethoxazole (SMX) crystal growth kinetics was systematically investigated through density functional theory (DFT) calculations, experimental measurements and the two-step chemical potential gradient model. To investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth, SMX solubilities in different polymer solutions were studied. Four model polymers effectively improved SMX solubility. It was further found that polyvinylpyrrolidone (PVP) and hydroxypropyl methyl cellulose (HPMC) played a crucial role in inhibiting SMX crystal growth. However, polyethylene glycol (PEG) promoted SMX crystal growth. The effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient model. In the system containing PEG 6000, crystal growth is dominated by the surface reaction. However, in the system containing PEG 20000, crystal growth is dominated by both the surface reaction and diffusion. In addition, DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX, indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth.

关键词： insoluble drugs polymer inhibition crystallization crystal growth kinetics DFT calculations

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Catalytic decomposition of low level ozone with gold nanoparticles supported on activated carbon

Pengyi ZHANG , Bo ZHANG , Rui SHI ,

《环境科学与工程前沿（英文）》 2009年第3卷第3期页码 281-288 doi: 10.1007/s11783-009-0032-5

摘要： Highly dispersed gold nanoparticles were supported on coal-based activated carbon (AC) by a sol immobilization method and were used to investigate their catalytic activity for low-level ozone decomposition at ambient temperature. Nitrogen adsorption-desorption, scanning electron microscope (SEM), and X-ray photoelectron spectroscopy (XPS) were used to characterize the catalysts before and after ozone decomposition. The results showed that the supported gold nanoparticles prepared with microwave heating were much smaller and more uniformly dispersed on the activated carbon than those prepared with traditional conduction heating, exhibiting higher catalytic activity for ozone decomposition. The pH values of gold precursor solution significantly influenced the catalytic activity of supported gold for ozone decomposition, and the best pH value was 8. In the case of space velocity of 120000h, inlet ozone concentration of 50mg/m, and relative humidity of 45%, the Au/AC catalyst maintained the ozone removal ratio at 90.7% after 2500min. After being used for ozone decomposition, the surface carbon of the catalyst was partly oxidized and the oxygen content increased accordingly, while its specific surface area and pore volume only decreased a little. Ozone was mainly catalytically decomposed by the gold nanoparticles supported on the activated carbon.

关键词： ozone decomposition activated carbon gold nanoparticles catalysis sodium citrate microwave

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Product decomposition strategy for optimization of supply chain planning

Braulio BRUNAUD, Maria Paz OCHOA, Ignacio E. GROSSMANN

《工程管理前沿（英文）》 2018年第5卷第4期页码 466-478 doi: 10.15302/J-FEM-2018059

摘要：

Optimization of large-scale supply chain planning models requires the application of decomposition strategies to reduce the computational expense. Two major options are to use either spatial or temporal Lagrangean decomposition. In this paper, to further reduce the computational expense a novel decomposition scheme by products is presented. The decomposition is based on a reformulation of knapsack constraints in the problem. The new approach allows for simultaneous decomposition by products and by time periods, enabling the generation of a large number of subproblems, that can be solved by using parallel computing. The case study shows that the proposed product decomposition exhibits similar performance as the temporal decomposition, and that selecting different orders of products and aggregating the linking constraints can improve the efficiency of the algorithm.

关键词： supply chain planning Lagrangean decomposition mixed-integer programming

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Combustion characteristics and kinetics of bio-oil

Ruixia ZHANG, Zhaoping ZHONG, Yaji HUANG

《化学科学与工程前沿（英文）》 2009年第3卷第2期页码 119-124 doi: 10.1007/s11705-009-0068-x

摘要： The combustion characteristics of bio-oils derived from rice husk and corn were studied by thermogravimetry analysis. According to the thermogravimetry (TG), differential thermogravimetry (DTG) and differential thermal analysis (DTA) curves of bio-oils in air and nitrogen atmosphere, we analyzed the combustion characteristics of different kinds of bio-oils in different atmospheres and worked out the combustion kinetics parameters of the bio-oil, providing reliable base data for the burning of bio-oil. The thermogravimetry indicated that the combustion process of bio-oil was divided into three stages. At the same time, the combustion process can be described by different order reaction models, and with the method of Coats-Redfern, the activation energy and frequency factor of different kinds of bio-oils were obtained.

关键词： bio-oil combustion characteristics combustion kinetics

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Variational mode decomposition based modal parameter identification in civil engineering

Mingjie ZHANG, Fuyou XU

《结构与土木工程前沿（英文）》 2019年第13卷第5期页码 1082-1094 doi: 10.1007/s11709-019-0537-3

摘要： An out-put only modal parameter identification method based on variational mode decomposition (VMD) is developed for civil structure identifications. The recently developed VMD technique is utilized to decompose the free decay response (FDR) of a structure into to modal responses. A novel procedure is developed to calculate the instantaneous modal frequencies and instantaneous modal damping ratios. The proposed identification method can straightforwardly extract the mode shape vectors using the modal responses extracted from the FDRs at all available sensors on the structure. A series of numerical and experimental case studies are conducted to demonstrate the efficiency and highlight the superiority of the proposed method in modal parameter identification using both free vibration and ambient vibration data. The results of the present method are compared with those of the empirical mode decomposition-based method, and the superiorities of the present method are verified. The proposed method is proved to be efficient and accurate in modal parameter identification for both linear and nonlinear civil structures, including structures with closely spaced modes, sudden modal parameter variation, and amplitude-dependent modal parameters, etc.

关键词： modal parameter identification variational mode decomposition civil structure nonlinear system closely spaced modes

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Thermal degradation kinetics and lifetime estimation for polycarbonate/polymethylphenylsilsesquioxane

Jiangbo WANG, Zhong XIN

《化学科学与工程前沿（英文）》 2009年第3卷第2期页码 167-171 doi: 10.1007/s11705-009-0006-y

摘要： The thermal degradation behaviors of polycarbonate/polymethylphenylsilsesquioxane (FRPC) composites were investigated by thermogravimetric analysis (TGA) under isothermal conditions in nitrogen atmosphere. The isothermal kinetics equation was used to describe the thermal degradation process. The results showed that activation energy ( ), in the case of isothermal degradation, was a quick increasing function of conversion (α) for polycarbonate (PC) but was a strong and decreasing function of conversion for FRPC. Under the isothermal condition, the addition of polymethylphenylsilsesquioxane (PMPSQ) retardanted the thermal degradation and enhanced the thermal stability of PC during the early and middle stages of thermal degradation. It also indicated a possible existence of a difference in nucleation, nuclei growth, and gas diffusion mechanism in the thermal degradation process between PC and FRPC. Meanwhile, the addition of PMPSQ influenced the lifetime of PC, but the composite still met the demand in manufacturing and application.

关键词： polycarbonate polymethylphenylsilsesquioxane thermal degradation kinetics activation energy lifetime

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Mechanism of methanol decomposition on the Pd/WC(0001) surface unveiled by first-principles calculations

Jinhua Zhang, Yuanbin She

《化学科学与工程前沿（英文）》 2020年第14卷第6期页码 1052-1064 doi: 10.1007/s11705-019-1908-y

摘要： In this study, the decomposition of methanol into the CO and H species on the Pd/tungsten carbide (WC)(0001) surface is systematically investigated using periodic density functional theory (DFT) calculations. The possible reaction pathways and intermediates are determined. The results reveal that saturated molecules, i.e., methanol and formaldehyde, adsorb weakly on the Pd/WC(0001) surface. Both CO and H prefer three-fold sites, with adsorption energies of ‒1.51 and ‒2.67 eV, respectively. On the other hand, CH O stably binds at three-fold and bridge sites, with an adsorption energy of ‒2.58 eV. However, most of the other intermediates tend to adsorb to the surface with the carbon and oxygen atoms in their sp and hydroxyl-like configurations, respectively. Hence, the C atom of CH OH preferentially attaches to the top sites, CHOH and CH O adsorb at the bridge sites, while COH and CHO occupy the three-fold sites. The DFT calculations indicate that the rupture of the initial C–H bond promotes the decomposition of CH OH and CH OH, whereas in the case of CHOH, O–H bond scission is favored over the C–H bond rupture. Thus, the most probable methanol decomposition pathway on the Pd/WC(0001) surface is CH OH → CH OH → -CHOH → CHO → CO. The present study demonstrates that the synergistic effect of WC (as carrier) and Pd (as catalyst) alters the CH OH decomposition pathway and reduces the noble metal utilization.

关键词： density functional theory methanol direct methanol fuel cells WC(0001)-supported Pd monolayer decomposition mechanism

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Modeling the aqueous reaction kinetics of estriol with ferrate

Cong LI, Naiyun GAO

《化学科学与工程前沿（英文）》 2009年第3卷第1期页码 39-45 doi: 10.1007/s11705-009-0098-4

摘要： In this study the aqueous oxidation kinetics of estriol (E3) by potassium ferrate (K FeO ), a chemical for its strong oxidizing power and for producing a coagulant from its reduced state (i.e. Fe(III)), was evaluated in the range of pH 8-12 with different molar ratios of the reactants. As the degree of Fe(VI) protonation varies with the solution pH, it was found that a first order model was not suitable to describe the oxidation reaction. This paper describes a theoretical representation that closely models the reaction kinetics of E3 and ferrate. From this modeling, the reaction rates of HFe and Fe with E3 have been determined. The results show that the reactivity of HFe with dissociated and undissociated E3 is greater than that of Fe , and that E3 is more reactive in its dissociated state.

关键词： ferrate estriol endocrine disruptor kinetics oxidation

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Dielectric barrier micro-plasma reactor with segmented outer electrode for decomposition of pure CO

Baowei Wang, Xiaoxi Wang, Bo Zhang

《化学科学与工程前沿（英文）》 2021年第15卷第3期页码 687-697 doi: 10.1007/s11705-020-1974-1

摘要： Four coaxial cylinder dielectric barrier discharge micro-plasma reactors were designed for the non-catalytic decomposition of pure CO into CO and O at low temperature and ambient pressure. The influence of segmented outer electrodes on the electrical characteristics and the reaction performance was investigated. Experimental results indicated that the introduction of segmented outer electrodes can significantly promote the decomposition of CO . Encouragingly, the highest conversion of 13.1% was obtained at an applied voltage of 18 kV, which was a substantial increase of 39.4% compared to the traditional device. Compared with other types of dielectric barrier discharge plasma reactors, the proposed segmented outer electrode micro-plasma reactor can give a higher CO conversion and acceptable energy efficiency. The increase in conversion can be attributed mainly to the enhanced corona discharge caused by the fringe effect at electrode edges, the increase in energy density and the increase in the number of micro-discharges. In addition, detailed electrical characterization was performed to reveal some trends in the electrical behavior of proposed reactors.

关键词： CO₂ decomposition dielectric barrier discharge segmented outer electrodes electrical analysis reactor design

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Influence of extracellular polymeric substances from activated sludge on the aggregation kinetics of

《环境科学与工程前沿（英文）》 2022年第16卷第2期 doi: 10.1007/s11783-021-1450-2

摘要：

• The NPs aggregation in the electrolyte solution is consistent with the DLVO theory.

关键词： Silver nanoparticles Silver sulfide nanoparticles Extracellular polymeric substances Aggregation kinetics Influence mechanisms

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Intrinsic kinetics and external diffusion of catalytic steam gasification of fine coal char particles

Xuantao Wu, Jie Wang

《化学科学与工程前沿（英文）》 2019年第13卷第2期页码 415-426 doi: 10.1007/s11705-018-1725-8

摘要： Catalytic steam gasification of fine coal char particles was carried out using a self-made laboratory reactor to determine the intrinsic kinetics and external diffusion under varying pressures (0.1–0.5 MPa) and superficial gas flow velocities (GFVs) of 13.8–68.8 cm?s . In order to estimate the gas release rate at a low GFV, the transported effect of effluent gas on the temporal gasification rate pattern was simulated by the Fluent computation and verified experimentally. The external mass transfer coefficients ( ) and the effectiveness factors were determined at lower GFVs, based on the intrinsic gasification rate obtained at a high GFV of 55.0 cm?s . The was found to be almost invariable in a wider carbon conversion of 0.2–0.7. The variations of at a median carbon conversion with GFV, temperature and pressure were found to follow a modified Chilton-Colburn correlation: (0.04< <0.19), where is total pressure and is atmospheric pressure. An intrinsic kinetics/external diffusion integrating model could well describe the gasification rate as a function of GFV, temperature and pressure over a whole gasification process.

关键词： coal char catalytic steam gasification pressure kinetics diffusion

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Preparation and crystallization kinetics of micron-sized Mg(OH)

Xingfu SONG, Kefeng TONG, Shuying SUN, Ze SUN, Jianguo YU

《化学科学与工程前沿（英文）》 2013年第7卷第2期页码 130-138 doi: 10.1007/s11705-013-1332-7

摘要： Magnesium hydroxide is an important chemical, and is usually obtained from seawater or brine via precipitation process. The particle size distribution of magnesium hydroxide has great effects on the subsequent filtration and drying processes. In this paper, micron-sized magnesium hydroxide with high purity, large particle size and low water content in filter cake was synthesized via simple wet precipitation in a mixed suspension mixed product removal (MSMPR) crystallizer. The effects of reactant concentration, residence time and impurities on the properties of magnesium hydroxide were investigated by X-Ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Malvern laser particle size analyzer. The results show that NaOH concentration and residence time have great effects on the water content and particle size of Mg(OH) . The spherical Mg(OH) with uniform diameter of about 30 μm was obtained with purity higher than 99% and water content less than 31%. Furthermore, the crystallization kinetics based on the population balance theory was studied to provide the theoretical data for industrial enlargement, and the simulation coefficients ( ) based on ASL model and C-R model are 0.9962 and 0.9972, respectively, indicating that the crystal growth rate of magnesium hydroxide can be well simulated by the size-dependent growth models.

关键词： magnesium hydroxide precipitation micron-sized crystallization kinetics