Metal-organic frameworks（MOFs）are a new family of nanoporous materials that have shown potential applications in many areas，such as adsorption，separation，catalysis，biochemistry，and pharmacy，due to their unique structural characteristicsIn this paper，the progress in applying the methods of computational chemistry to studying MOFs’ structure-property relationships is reviewed，and particular attention is paid to the work carried out in the authors’ laboratory.

The characteristics of flow-versus-condensing pressure in electronic expansion valve（EEV）with R410A，a new environment-friendly refrigerant as working fluid were experimentally investigated.The tests of flow characteristics with changing condensing pressure were performed under different given running conditions，including inlet temperatures，subcoolings and evaporating pressures.The test results were compared and analyzed，and a new feature when choking occurred was found.Flow choking was triggered by the increase of condensing pressure and the decrease of back pressure，and the choking characteristics resulting from condensing and evaporating pressure respectively were identical.The flow characteristics with changing condensing pressure were analyzed and summarized according to the tests so as to provide the flow characteristics of EEV for the matching design and running characteristics study of the refrigeration system.

A low-temperature solar-thermal-electric power generation system，which uses HCFC123 as the working fluid of the organic Rankine cycle（ORC）and compound parabolic concentrator（CPC）as the solar collectors，was analyzed.In order to enhance the stability and continuance of the power output by ORC and decrease the temperature difference between the heat transferring fluid and the organic fluid，a novel design for the system was proposed.The heat transfer and thermodynamic processes were discussed and the mathematical models were built.Based on the authors’local weather condition，the simulation results indicated that the evaporation temperature of organic fluid，times of tilt adjustments and the number of evaporator stages played an important role in the annual output of the system.The optimized system can generate electric about 87.1 kW•h•m^-2 per year when the evaporation temperature was 119℃ with a two-stage evaporator and 6 times annual tilt adjustments.

Diffusion of magnetic fluid and energy transport in the tumor are crucial processes for magnetic fluid hyperthermia and play an important role in tumor treatment.A coupled numerical simulation，including a fluid transport model，a solute transport model and a heat transfer model，was developed to investigate the diffusion process of magnetic fluid and the temperature rise in the tumor tissue in alternating magnetic field.The finite element method was applied to the calculations，and the pressure distribution，concentration distribution，and temperature distribution were obtained.Moreover，the effects of the diffusion time of the magnetic fluid，the number of injection points and the specific absorption rate（SAR）on temperature distributions were analyzed.The results showed that the increases of the diffusion time and the number of injection points caused the volume of tumor tissues with the desired necrosis temperature to increase，and decrease the highest heating temperature of the tumor tissue as well.An increase in the SAR always resulted in an obvious increase in the volume of tumor tissues with the desired necrosis temperature.However，the temperature of the normal tissue also increased with the increase of SAR，which might cause dangers in clinical treatments when it was higher than the safety temperature.

Pinch point and maximum temperature difference may occur in heat exchanger because of the non-linear relationship between the temperature and enthalpy of the zeotropic refrigerant mixtures in the two-phase region.The discriminant used to identify the pinch point or maximum temperature difference was presented by Venkatarathnam，but the discriminant can not be used to identify all the kinds of zeotropic refrigerant mixtures.The modified discriminant used to identify the pinch point and maximum temperature difference was obtained in this paper，which was proved by analyzing two zeotropic refrigerant mixtures.The results showed the possible concurrence of pinch point and maximum temperature difference in the heat exchanger.

Aimed at the nonlinear and non-Gaussian characteristics of differential pressure fluctuation signals of gas-liquid two-phase flow，a flow regime identification method based on bispectrum and kernel principal component analysis（KPCA）was proposed.The non-Gaussian characteristics of differential pressure fluctuation signals of different flow regimes were extracted by using the bispectrum method.Then the kernel principal component numerical characteristics technology based on bispectrum analysis was used to extract flow regime characteristics.At last，least square support vector machine（LS-SVM）was introduced to intelligently identify flow regimes.The test results showed that bispectrum analysis was an extremely powerful tool for the analysis of nonlinear and non-Gaussian signals，and the extracted KPCA characteristics could reflect the flow state of two-phase flow.The LS-SVM could accurately identify four typical flow regimes of gas-water two-phase flow in the horizontal pipe.The whole identification accuracy was 95% for flow regime identification by using the new effective method.

To investigate the behavior of gas-particle two-phase flow in the impinging streams gasifier，a 3D numerical model was used to simulate the flow field characteristics inside the gasifer.The model was based on the Euler-Lagrange concept.The gas flow was treated as continuous phase with an Euler frame of reference，while the Lagrange method was used to trace the particles.The behavior of inter-particle collision and its effects on particle dispersion were presented.The predicted results agreed well with cold-model and hot-model experimental data.In order to investigate the influence factors on the flow field that might have a significant effect on the coal gasification process，some parametric studies were performed by changing the gas-solid flow inlet velocity，size of particle distribution，and gasifier geometry.The results showed that the residence time of particles increased with the straight section height above the burner，and the deposition flux increased with the inlet velocity.The model and experiment results showed that the highest turbulence intensity and flame of collision converged near the center of the impinging zone.The inter-particle collision led to particle agglomeration，but the holistic distribution of particle concentration was reasonable.Finally，the parameter of particle size was also investigated，and the particles with a smaller Stokes number had weaker influence on the flow field.

Turbulent bubbly mixing layer was experimentally investigated by PIV and analyzed by using the swirling strength method.The velocity ratio between high speed and low speed was 4∶1 and the Reynolds number based on the velocity difference of two streams and hydraulic channel diameter ranged from 4400 to 132000.Bubbles with a diameter from 0.5 mm to 2 mm were injected into the flow field at the end of the splitter and in the low speed side separately.By using the swirling strength method，the vortex structures excluded the effect of shear were shown clearly，and were concentrated in the coniform area of the central mixing flow field.With increasing Reynolds number，swirling strength increased and the coniform area became narrow.Swirling strength first increased and then decreased along the downstream direction at the same Reynolds number.When injected at the end of the splitter，most of the bubbles were distributed in the downstream [JP2]area of the mixing layer where swirling strength was larger.However，when the bubbles were injected in the low speed side，bubbles were mainly concentrated in the low speed side，but some of them could also be trapped by the vortex structures and move to the central part of the mixing layer.Compared with the single phase case，the results indicated that swirling strength was strengthened when the bubbles were injected at a low Reynolds number，while it was weakened at a high Reynolds number.

A fluid dynamics model of volume of fluid（VOF）was proposed to simulate the flow behavior in an Erlenmeyer shake flask with a volume of 250 ml liquid in combination with the RNG k-ε turbulence model.The numerical simulation was carried out by using a commercial computational fluid dynamics software，FLUENT，with the dynamic mesh（DM）technique.The effects of operation conditions of 5 different rotation speeds and 3 liquid loading volumes on the flow including liquid shape，height of liquid surface，gas-liquid interfacial area and the total surface area of liquid were investigated in the simulation.The effects of operation conditions on turbulent parameters（e.g.turbulent intensity，turbulent kinetic energy and turbulent dissipation rate），and on oxygen liquid-phase mass transfer coefficient，were also discussed.The results suggested that the parameters correlated to liquid shape were significantly influenced by rotation speed（N），and that the values of turbulent parameters increased with the increase of rotation speed（N），and decreased with the increase of liquid loading volume（V）in flask.The correlation between ε and N with V was obtained by non-linear regression.

Experiments were performed on the breakup of water droplets in a coaxial twin-fluid air-blast atomizer by a high-speed gas stream.With the measurements of Sauter mean diameter（SMD）distributions at a downstream distance of the atomizer，the droplet size was found first to decrease，reaching a minimum，and then to increase monotonically with the downstream distance.Correlation of L_c where the minimum droplet size appeared as a function of aerodynamic Weber number and liquid Reynolds number was analyzed.The growth rate of droplet size passes by L_c downstream increased with increasing water velocity，and the relationship between SMD and x/D_g accurately reflected the increasing trend of droplet size.

Electrical capacitance tomography (ECT) was applied to dense-phase pneumatic conveying of pulverized coal, including the visualization of gas-solid flows in a horizontal pipeline.The pressure of experimental setup was up to 4.0 MPa, the solid-gas ratio was up to 11.73 kg•kg^-1, and the diameter of conveying pipeline was 10 mm.The pipeline thickness of 8-electrode ECT system was 5 mm.An improved AC-based capacitance measuring circuit was developed.Single channel capacitance measuring circuit was adopted to simplify the ECT hardware.Landweber algorithm was used to reconstruct image.The flow characteristics of dense-phase pneumatic conveying was investigated with the method of ECT experiment.Finally, the serial ECT image was compared with the result of Fluent simulation to validate the reliability.

The NiO-MgO solid solution monolithic catalyst was prepared by the wet impregnation method.Sixty hours partial oxidation reforming tests were carried out at 750℃.TG-DSC was used to analyze the carbon deposition on the surface of the catalyst.GC and GC-MS were used to analyze the components of biomass raw gas and tar conversion products.The results showed that the addition of O₂ could effectively increase the quality of fuel gas.Molar ratio of H₂/CO increased by 10% compared with that of dry reforming.But more O₂ would decrease the H₂/CO ratio.The addition of O₂ could also significantly increase the activity and stability of the catalyst.The CH₄ conversion reached 99% , which was 5% higher than that of dry reforming.TG-DSC showed that the increase of O₂/raw gas ratio could decrease the carbon deposition on the surface of the catalyst.Tar collected from biomass gasification was added in feed raw gas.GC-MS showed that most of the tar was converted to H₂, CO and a trace amount of lighter components. The addition of O₂ could eliminate the oxygen-containing organic compounds which were difficult to be eliminated in dry reforming.

Catalytic steam gasification kinetics of Fujian anthracite using black liquor (BL) as catalyst was investigated in an isothermal thermo-gravimetric analyzer under ambient pressure in the conditions of eliminating both inner and outer diffusion effects.The relationships of coal conversion versus reaction time with different catalyst concentrations (0－10%) were determined from 850℃ to 950℃.The research showed that BL could greatly improve the gasification rate and carbon conversion, and the loading saturation level (LSL) of the BL catalyst under the experiment conditions was determined.The shrinking-core model (SCM) was used to correlate catalytic steam gasification parameters to obtain the reaction rate constants at different temperatures.Further kinetic analysis indicated that the catalytic gasification exhibited clear compensation effects.A kinetic equation including compensation effects for the catalytic steam gasification of Fujian anthracite using BL catalyst was finally presented.

The hydrogenated product of tricyclopentadiene (TCPD) is a potential high-energy-density fuel.The hydrogenation pathway of TCPD was investigated to understand the reaction process.The reaction intermediate and final products were characterized by using GC-MS, IR, 1H NMR and 13C NMR.The double bond in norbornene ring (NB bond) of TCPD was easily saturated at a low temperature, and an intermediate 12,13-dihydrotricyclopentadiene (12,13-DHTCPD) was formed.Higher temperature and hydrogen pressure were required for the saturation of remaining double bond in cyclopentene ring (CP bond) to generate a completely hydrogenated compound tetrahydrotricyclopentadiene (THTCPD).That is to say, the reaction occurred via the TCPD→12,13-DHTCPD→THTCPD route.To clarify the reactivity of double bonds in TCPD molecules, a DFT calculation at B3LYP/6-31G* level was conducted by using Gaussian 03 series programs.The bond parameters confirmed that the NB double bond was more reactive than the CP bond.Total energy calculation also showed that 12,13-DHTCPD was preferred in thermodynamics, compared with another possible intermediate 5,6-DHTCPD.The computational result was in good agreement with the experiments.This work provides fundamental information for the two-step hydrogenation operation of TCPD.

Polypyrrole（PPy）was prepared galvanostatically in an ionic liquid 1-ethylimidazolium trifluoroacetate（HEImTfa），and its electrocatalytic property for electro-oxidation of oxalic acid was investigated.As compared with PPy prepared in H₂SO₄ solution under the same conditions and platinum，the electrocatalytic activity of PPy-HEImTfa was greatly improved.In situ FTIR results showed that oxalic acid could be electro-oxidized to CO₂ with an intermediate，adsorbed COOH.In addition，the polypyrrole was very stable and was not easy to be over-oxidized even at a high potential.

The molecularly imprinted polymers (MIPs) for D-p-Hydroxyphenylglycine (D-HPG) were prepared by thermal polymerization using D-HPG as template, acrylamide (AM) or α-methylacrylic acid (MAA) as functional monomer, and ethylene glycol dimethacrylate (EDMA) as crosslinker.The adsorption performance of the MIPs was determined in terms of capacity and selectivity, and the polymer synthesized by using MAA as functional monomer resulted in higher capacity and selectivity.For the MIP made from MAA, the binding capacity was 43.9 μmol•g^-1，and the imprinting factor α was 3.6.The binding energy of imprinted molecule with different functional monomers, and the solvation energy of imprinted molecule and different functional monomers were calculated with the molecular mechanics (MM) method.It was found that the binding energy of D-HPG with MAA was higher than that with AM, and the solvation energy of MAA was lower than that of AM, thus the complex of D-HPG and MAA was more stable than that of D-HPG and AM in the solution.UV analysis showed that the template D-HPG and functional monomers formed complexes before polymerization, and the interaction between MAA and D-HPG was much stronger than that between AM and D-HPG, which was in good agreement with experimental observation and molecular mechanics (MM) calculation.

Alginate-chitosan-alginate (ACA) microcapsules have been widely studied as devices for the immuno-isolation and transplantation of living cells.However, long-term survival of the micro-encapsulated cell grafts and thus their potential clinical applications are hampered by the pericapsular fibrotic overgrowth induced by adsorbed protein.In this study, the adsorption behavior of plasma fibrinogen (Fgn) onto ACA microcapsules was studied by using the batch technique.The results showed that the equilibrium time for the adsorption was 24 h.The adsorption of Fgn onto ACA microcapsules fitted very well with Freundlich isotherm, which was indicative of multilayer adsorption.The kinetic experimental data correlated well with the second-order kinetic model，indicating that chemical sorption was the rate-limiting step.The effects of pH and ionic strength on the adsorption were also studied to interpret the mechanism of adsorption.It was found that the amount of adsorbed Fgn decreased with increasing pH in the range of 4.9—7.4.At pH 7.4, the amount of adsorbed Fgn increased with increasing NaCl concentration, and then decreased with further increase in NaCl concentration.At pH 6.0, the amount of adsorbed Fgn decreased with increasing NaCl concentration, indicating that electrostatic interaction was one of the main interactions between Fgn and ACA microcapsules and the positively charged chitosans which was not sufficiently neutralized on the surface of microcapsules induced the adsorption.

Steam power system is an important part of petrochemical industry.Its design and synthesis is a complex and systematic task.Apart from economic objectives, the more important objective of design is operability under all demanding conditions.According to the varying features of the steam power system, a flexible and optimizing design strategy was proposed in this paper.The varying internal and external factors of steam and power were analyzed.The deterministic varying factor was transferred into multi-period problem and the non-deterministic varying factor was transferred into virtual multi-scenario problem.A mixed integer linear programming (MILP) model was formulated for the flexible and optimizing design of steam power system to find the optimal project according to two objectives of economic efficiency and flexibility.A general Benders decomposition (GBD)algorithm was used to solve the MILP model.In a case study, the presented flexible and optimizing design strategy was applied in a real design project of steam power system for a refinery plant.The traditional design method and economics optimizing method were also applied to design the same case.Three different design schemes were presented and compared.The comparison result indicated that the flexible and optimizing scheme was the best one according to the integrated objective of economic efficiency and flexibility.So the feasibility and practicability of the flexible and optimizing design strategy and solving algorithm were proved.

The fresh water consumption, flexibility and complexity of water networks are major considerations when optimal schemes for integrated water networks are determined.A compromise usually needs to be done before the final decision on the optimal schemes could be made because of the nature of multi-objective optimization problem.To evaluate the optimal schemes of water networks quantitatively among these objectives, a quantitative approach was proposed to analyze and evaluate the optimal schemes of water networks based on game theory.The integration of water network with internal water mains was taken as an example.The analyses of the optimal schemes were illustrated by the proposed approach.The results showed that the proposed method was capable of reasonably evaluating the optimal schemes of water networks.It is of significance in the determination of optimal schemes of integrated water networks with multi-objective optimization, and provides an insight into analysis and guidance in determining the optimal schemes of water networks quantitatively.

The existing multiscale principal component analysis method provides an effective way to monitor industrial processes with multiscale features due to the influence of events at different time-frequency values, but there are two main shortcomings with respect to this method：a reconstruction step is needed which results in a great number of monitoring models to be constructed; and Haar wavelet is used to do a wavelet transform for multiscale analysis, but it is not continuous and therefore not good at approximating practical signal.Hence, a modified multiscale monitoring method was proposed，which not only eliminated the reconstruction step based on the analysis of scale feature of the fault but also replaced Haar wavelet with sym wavelet, which was continuous and had a higher order vanishing moment and thus was more suitable to extract multiscale features.In particular, the proposed method gave an alternative multiscale way to determine the location and duration of two typical faults : step fault and oscillating fault, and solve the problem of boundary effect and signal alignment accompanying the introduction of sym wavelet.Finally, the effectiveness of the proposed methods was verified by simulated experiments on a standard CSTR problem.

The corrosion inhibition mechanism of modified lignosulfonate GCL2-D1 was studied by using methods of GPC, titration, differential UV-absorption spectrum, ESEM, EIS, etc.The results showed that the structure and corrosion inhibition properties of the lignosulfonate changed greatly after modification.The molecular weight changed from 11048 to 29381.The sulfonic content increased from 9.04% to 11.2%, and the carboxyl content increased from 5.81% to 15.84%.Through modification, the lignosulfonate extended itself in the solution from spherical shape to linear chains.When adsorbed on metal surface, the contents of S, Ca, and C had an obvious increase in the interfacial film, indicating the increase of adsorption points and adsorption amount of the modified lignosulfonate GCL2-D1.Electrochemical analysis demonstrated that GCL2-D1 belonged to mixed inhibitor.When the dosage of GCL2-D1 was 100 mg•L^-1, the charge transfer resistance increased from 564 Ω to 20680 Ω, and the interfacial capacity between metal and solution reduced distinctly from 2.84 mF to 0.041 mF.It indicated that the GCL2-D1 formed a compact film on the metal surface, resulting in inhibition of metal corrosion.

The temperature rise，friction torque and friction coefficient of a laser-textured mechanical seal with a dimple face are much smaller than those of a conventional mechanical seal，and the abilities of anti-wear and working under high pressures are improved.A theoretical analysis model for a laser textured mechanical seal was developed，by which the sealing performance of a new type of such seals with a porous sector face was analyzed.The dimensionless fluid film pressure distributions between the two mating faces with different sector dimension parameters and microdimples geometry parameters were obtained by solving the Reynolds equation with the finite element method.The sealing performance parameters were calculated and analyzed，such as film stiffness，opening force，fluid leakage，frictional torque，the ratio of stiffness to leakage，and the ratio of opening force to leakage.The results showed that the most excellent sealing performance could be obtained when the textured length ratios both in the radial direction and in the circumferential direction were 0.6，the textured multipore area density was between 0.2 and 0.3，and the ratio of dimple depth to dimple diameter was between 0.010 and 0.015.

Ni-P electroless coatings were prepared in nickel sulfate solution at different pH values of 4.5，5.5 and 6.5 with the purpose of determining the influence of pH value on microstructure，internal stress statue and thermal stability of the coatings.The laser curvature（LC）method was used to measure the residual stress level in the coatings.Inductively coupled plasma massive spectrometer（ICPM）was used to analyze the P content in the as-deposited Ni-P coatings.Scanning electronic microscopy（SEM）and transmission electronic microscopy with energy dispersive spectrum（TEM/EDS）were used to examine the surface morphology and internal phase structure of the coatings，respectively.Differential scanning calorimeter（DSC）was used to analyze the phase transformation and thermal stability of the coatings at a high temperature.The results showed that the Ni-P coating prepared at pH 4.5 had well-developed amorphous structure，the Ni-P prepared at pH 6.5 had thorough nano-crystal structure，and the Ni-P prepared at pH 5.5 had a mixed structure with middle level of P content and tensile level.The Ni-P prepared at pH 5.5 experienced obvious cracking even after 250℃ intentional heat treatment，and TEM result revealed the micro-cracking originated from the Ni/Ni-P interface.On the contrary，the relatively higher stability of Ni-P coatings prepared at pH 4.5 and 6.5 was ascribed to the former’s lower tensile stress level and latter’s much finer grain size.Besides，the diminished local stress concentration in the nano-structure and the inverse Hall-Petch effect might also contribute to the integrity of Ni-P coating prepared at pH 6.5.

The ultrasound-assisted freezing process is a novel technique for food freezing.The total water content and ice crystals size distribution in frozen wet gluten were studied for understanding how ultrasound improves the quality of frozen food intrinsically, and establishing the engineering base for applying the ultrasound-assisted freezing novel technique to food engineering.The total water content of wet gluten frozen under different conditions and preserved with different times was determined.It was found that the total water content of wet gluten frozen in ultrasonic field was higher than that of the conventional freezing process after the frozen storage time.The shape and size distribution of ice crystals in the frozen wet gluten were studied indirectly by microscopy and mercury porosimeter.It was revealed that the ultrasound-assisted freezing process could result in uniform distribution of small ice crystals formation to reduce the deterioration of gluten network and so as to improve the quality of frozen food.

Bacterial spoilage is not a limiting factor to the shelf life of UHT processed milks, because commercial sterilization has been applied.Whereas, the physico-chemical reactions that induce the changes of fat droplets and proteins dispersed state in the milk limit the shelf life of UHT milk.Sucrose esters SE-15, molecular distilled monoglyceride and soybean hydroxyphosphatide were chosen as emulsifiers, and mixture design was applied to optimizing the proportions of these emulsifiers.The delta back scanning of the samples were determined at different proportions.Based on the Boltzmann distribution of Brownian particles, the model of the samples’ stability index（SI）was established to predict their stabilities.The equation between SI and mentioned emulsifiers proportions was obtained by regression analysis, and the data of analysis of variance and demonstration test indicated that the established model and regressive equation had a high level of significance, therefore they were suitable for estimating the UHT cow milk stabilities and predicting different emulsifier’s proportions which attributed to the UHT cow milk stabilities.

The synthesis process of N-acetyl-aspartyl-glutamate (NAAG) was studied, in which L-aspartic acid was used as the raw material, and the dipeptide was first prepared by esterification，acylation and the reaction with L-glutamic acid, and then the product NAAG was finally obtained by hydrolyzation and purification.The product and the intermediate were analyzed and identified by melting point measuring, elemental analysis, polarimeter and IR analysis.The effects of mixture ratio of raw materials, reaction temperature and reaction time were investigated.The results showed that the total yield was 50.02% when the esterification temperature was controlled at 20℃, esterification time 10 h, acylation temperature 70℃, acylation time 2 h, and DCC was used as the addition reagent to synthesize dipeptide.The hydrolization temperature was 60℃, the hydrolization time was 4 h.The product was purified by ion-exchange resin.The purity detected by HPLC was 97.5%.

Lignite, sub-bituminous coal, high volatile bituminous coal, low volatile bituminous coal and anthracite were chosen as models of coal surface, and the adsorption of six kinds of gases on coal surface were discussed, which were CO,O₂, H₂O(g), CO₂, CH₄ and H₂.The adsorption was described on the molecular level using the semi-empirical quantum chemistry intermediate neglect of differential overlap (INDO) method.The corresponding microscopic parameters, such as adsorption energies, adsorption distances, adsorption bond orders and changes of net charge of gases on coal surface were calculated.The curves of binding energies between gases and coal surface were fitted well using the Morse function.It was indicated that the adsorption of CO and O₂ on coal surface was the strongest, the next was H₂O and CO₂ , and the weakest was CH₄ and H₂.

Acoustic agglomeration is a potential aerosol preconditioning process，which shifts the particle size distribution towards a larger size and reduces the number of fine particles to enhance the performance of conventional filtering devices.This paper presents an experimental study on acoustic agglomeration of coal-fired fly ash at low frequencies.The particle size distribution of fly ash changed towards a larger size with sound application because lots of fine particles agglomerated.At a frequency of 1400 Hz and a sound pressure level of 147 dB，the total number concentration and PM_2.5 number concentration were reduced by 68.4% and 75.6%,respectively.Aggregates larger than 10 μm were observed in scanning electron microscopy photographs.The total number concentration of aerosol decreased exponentially with time in the acoustic agglomeration process.The results showed that the effect of sound waves was very sensitive to the frequency change，which meant that orthokinetic interaction governed the process.There existed an optimum frequency for a given particle size distribution，which decreased slightly as sound pressure level increased.Besides，the influences of sound pressure level，residence time and initial total number concentration on agglomeration were investigated.

In this work, the selectivities of catalytic oxidative desulfurization of gasoline and diesel fuel were investigated.The type and concentration of thiophenic sulfur in gasoline and diesel fuel were determined separately by gas chromatography with a sulfur chemiluminescence detector (GC-SCD).With activated carbon (AC) and 30％（mass）aqueous solution of H₂O₂ as catalyst and oxidant respectively, the experimental studies of oxidative desulfurization of gasoline and diesel were carried out.The effect of electron densities of sulfur atom of different organic sulfur species on the oxidative selectivity was discussed.The results showed that gasoline fuel contained mainly thiophene (T) and its derivatives, such as T containing 1-methyl (C1-T), 2-methyl (C2-T), 3- methyl (C3-T) substituents and benzothiophene (BT); diesel fuel contained mainly BT, BT alkylated derivatives, dibenzothiophene (DBT) and DBT alkylated derivatives.The organic sulfur species whose electron densities of sulfur atom were larger than 5.716 could be oxidized.The higher the electron density, the higher the oxidation rate，and the higher the oxidation reactivity.The reactivity decreased in the order of DBT alkylated derivatives > DBT > BT alkylated derivatives> BT> C3-T.However, in gasoline，the T,C1-T and C2-T whose electron densities of sulfur atom were smaller than 5.716 were difficult to be removed by the catalytic oxidation method.The use of oxidative desulfurization could reduce the concentration of total sulfur in the diesel to less than 10 μg•g^-1 from original 1200 μg•g^-1, and make that in gasoline reduce to 155 μg•g^-1 from 320 μg•g^-1.

To improve the total nitrogen (TN) removal efficiency of membrane bioreactor（MBR）, dissolved oxygen (DO) and aeration on/off time were controlled to study the possibility of total nitrogen removal through short-cut nitrification and denitrification.Membrane fouling was also investigated.At the first stage, the aeration on/off time was 5 min/1 min and DO concentration was controlled at different values.When DO was at 2 mg•L^-1, 3 mg•L^-1, nitrite was accumulated and the removal efficiency of TN was higher than that when DO was 1 mg•L^-1, 4 mg•L^-1.However, the highest removal efficiency of TN was only near 40%.At the second stage, DO was 2 mg•L^-1 and aeration on/off time was controlled.When aeration on/off time was 10 min/5 min, the nitrite accumulation ratio and the removal efficiency of TN were both the highest, and the removal efficiency of TN was near 70%.However, TN removal efficiency was reduced when nitrite concentration was too high (about 6 mg•L^-1).The research showed the possibility of total nitrogen removal through short-cut nitrification and denitrification when DO and aeration on/off time were controlled at appropriate values. And the effect of aeration on/off time was more significant than the DO condition.Membrane fouling deteriorated when DO was either too low (1 mg•L^-1) or too high (4 mg•L^-1); the lower the aeration and the longer the aeration off time was, the worse the membrane fouling became.

The carbonation characteristics of K₂CO₃/Al₂O₃ supported sorbent for CO₂ capture was investigated with thermogravimetric apparatus（TGA），X-ray diffraction（XRD），scanning electron microscopy analysis（SEM）and N₂ adsorption.The results showed that the carbonation rate of K₂CO₃ before being loaded on Al₂O₃ was slow.However，the K₂CO₃/Al₂O₃ upported sorbent showed excellent carbonation performance.The difference in carbonation behavior between K₂CO₃ nd K₂CO₃/Al₂O₃ supported sorbent was analyzed from the microscopic view.The analytical reagent K₂CO₃ sample was of monoclinic crystal structure and could react quickly with H₂O in the experimental carbonation environment to produce K₂CO₃•1.5H₂O，which was unfavorable to carbonation reaction.When K₂CO₃was loaded on Al₂O₃，the surface area and porosity of the sorbent was improved greatly.So the carbonation properties of the K₂CO₃/Al₂O₃ supported sorbent was also improved.

1,3-2,4-di(3,4-dimethyl)benzylidene xylitol (DMDBX) as synthesized in the lab from 3,4-dimethyl benzaldehyde and xylitol, and a series of polypropylene(PP) samples were prepared based on the amount of the nucleating agent, DMDBX used.This work presented the effect of DMDBX on PP crystalline structure and properties.Various techniques including FT-IR, XRD,DSC, polarized light microscopy, etc.were used to investigate the crystalline structures and crystalline properties of the samples.Extensive experiments demonstrated that DMDBX could nucleate PP effectively and efficiently in an α form of crystalline morphology, decrease spherulite size and increase crystalline density, resulting in an increase in the crystallinity temperature, etc.These eventually resulted in an improvement of optical properties.

The ordered arrays of titanium dioxide（TiO₂）and polystyrene（PS）core-shell microspheres were prepared from composite suspensions of TiO₂ colloidal particles with nanometer size and polystyrene colloidal particles with submicron size by using the vertical co-deposition method.By this way，the preparation and assembly of core-shell microspheres could be realized synchronously.This kind of ordered arrays of core-shell microspheres had many special optical properties，such as generating a complete band-gap.After removing the PS colloidal crystal template，ordered arrays of hollow TiO₂ microspheres were formed.The effect of the volume ratio（R）of PS to TiO₂ colloidal particles on the formation of ordered arrays was investigated.The results showed that a proper volume ratio R（6∶1）was of importance to the formation of ordered arrays of hollow microspheres.When R was lower than 6∶1，an unconnected macroporous structure would be generated.On the contrary，when R was higher than 6∶1，neither the macroporous structure nor the ordered arrays of hollow microspheres could be fabricated.Furthermore，the comparative experiment of the immersed infiltration method showed that the formation of hollow TiO₂ microspheres should be caused by the shrinkage of nanometer TiO₂ spheres during the crystal transformation of TiO₂ materials.

A variothermal system of micro injection molding was designed, and two dumb-bell-shaped microcavities with microchannels of width 500μm and 100μm were fabricated.The molding process experiments were completed based on the Taguchi method.By considering the polymer melt flow theory on microscale and the microscale effect, the influences of the process parameters and their interactions on the molding quality of micro-structured plastic parts were investigated.The experimental results showed that with the decrease of characteristic dimension of micro-structured plastic parts the effect levels of injection pressure and mold temperature on volume filling percentage were both obviously enhanced,the influence of melt temperature was increased to some extent,that of injection stroke was reduced,and those of hold pressure and hold time were relatively unconspicuous.

The nonisothermal crystallization behavior of PP/PP-g-NH₂/nano-SiO₂ composites was studied by differential scanning calorimetry (DSC).The Caze method was applied to analyzing the nonisothermal crystallization kinetics.The Avrami exponents indicated that the mechanism of nucleation and growth of crystallization changed with the addition of SiO₂ and PP-g-NH2.The Dobreva method was used to investigate the nucleation activity of silica nanoparticles on the polymer matrix.The results showed that silica had little nucleation activity, but the nucleation activity of silica was much improved with the addition of PP-g-NH2.The Friedman method was used to estimate the effective energy barrier for nonisothermal crystallization.The results revealed that nano-SiO₂ decreased the effective energy barrier of PP, and the addition of PP-g-NH2 further decreased that of PP composites.When 3% nano-silica and 5% PP-g-NH₂ were used, the nucleation activity of silica in composites was significantly improved and the effective energy barrier of PP was decreased.

Phenol-biphenylene resin was synthesized with phenol and 4,4′-bi(chloromethyl)biphenyl as monomers and hydrochloric acid as the catalyst by Friedel-Crafts alkylation.The structure of the product was characterized by using Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (1H NMR, 13C NMR).Gel permeation chromatography (GPC) and thermogravimetric analysis (TGA) were used to test the molecular weight, molecular weight distribution and heat resistance of the product.The results showed that the phenol-biphenylene resin obtained by Friedel-Crafts alkylation was a mixture of ortho and para isomers.The more the phenol was added, the smaller the molecular weight and the narrower the molecular weight distribution phenol-biphenylene resin would have.The decomposition temperature of the product was 340℃, which gave the product excellent heat resistance.

Domino effect is a well-known cause of major accidents in chemical and process industries, resulting in overall consequences more severe than those of a primary event.Heat radiation, blast wave overpressure and fragment projection are three major escalation vectors.The generation and flight of fragments are stochastic and can cause more severe hazards than those by heat and overpressure.The study on the fragments from explosion is a hot topic and involves much difficulty.The present work took a spherical tank in Mexico City with boiling liquid expanding vapor explosion (BLEVE) as an example.The probability distribution density of uncertain parameters in the generation and flight of fragment was determined by the data from reference, and simulated by the Monte-Carlo method.Then the projectile distance of fragment was calculated. On this basis, concerning the three-dimensional fragment trajectory, the influence of the target geometry and wind, the probability of impact of a fragment on the target of a known shape and at a given position with respect to the source point was obtained.It is important to assess the complex risk and hazards of fragment of spherical tank BLEVE quantitatively.

Three solid organic peroxides, benzoyl peroxide (BPO), dicumyl peroxide (DCP) and cyclohexanone peroxide (CCP) were tested by using simultaneous TG-DSC analyzer (SDT Q600) with small sample mass, and the thermal data obtained from different scanning rate were analyzed by the Popescu multiple scanning rate method for the first time.Then, the values of self-accelerating decomposition temperature (SADT) of 25 kg standard package were computed according to the thermal explosion theory.The results showed that the values of activation energy and pre-exponential factor of these three solid organic peroxides by using the Popescu multiple scanning rate method were more precise and more credible than that by using the single scanning rate method.Based on correct calculation of these kinetic parameters, SADT can be accurately safely, easily, quickly evaluated with thermodynamic parameters based on thermal explosion theory.