The density functional theory was applied to study the surface properties of binary non-polar fluid mixtures. In this work, the molecule was considered as the sphere chain, and the interaction between segments in different molecules was expressed as the hard-core Yukawa potential. A reasonable long range correction was adopted to avoid the error by truncation in the potential. The perturbation theory was used to establish the equation of state for the phase equilibrium calculation. The parameters ε/k, d and m_s for pure fluids were regressed from the experimental data of the vapor-liquid phase equilibria, and such parameters could lead to good prediction for surface tension. The vapour-liquid phase equilibria and the surface properties of 6 binary fluid mixtures (including surface tension and density profile) at different temperaturs were regressed or predicted with the mixing parameter k_ij. The results indicated that the calculated values for surface tension agreed well with the experimental data.The calculated local density profiles showed that enrichment of the component on the surface of binary fluid mixtures might happen.

According to thermodynamic relation that the pressure of polymer liquids is the difference between thermal pressure and internal pressure,and the experimental isochors are good straight lines,an equation of state for polymer liquids is established. The thermal pressure is obtained by the principle of corresponding state and the internal pressure is derived from Lennard-Jones(6,12) potential. The equation of state contains three characteristic parameters which have clear physical significance and can be satisfactorily used to correlate pVT data of various polymer liquids. The correlation results with 18 homopolymers and 4 copolymers show that the total average absolute deviation of specific volume is 0.00042 cm³•g^-1 for the range of pressure from 0—50 MPa and 0.00063 cm³•g^-1 for full range of experimental pressure. This correlation results are better than those of the Simha-Somcynsky equation.

A parameter of revised bond intensity (S_j) is defined,which reflects chemical bond specificity of edge i.According to the number of chemical bonds bordering with edge i and their S_j, edge valence is defined.On the basis of adjacency matric and edge valence (f_i), a novel connectivity index (^mF) is developed. Among ^mF, ¹F shows good structural selectivity for alkanes, alkenes, alkynes, dienes, aliphatic aldehydes and alkanones. The ⁰F, ¹F and N (the number of terminal groups)have good correlativity for boiling point(T_b) of 163 chain hydrocarbons and 72 aldehydes and alkanones.Furthermore, the robustness of the models are verified with the Jackknifed method. All these results show that the connectivity index (^mF) of edge valence is an important parameter in QSPR/QSAR studies.

This paper presents a theoretical method for calculating inner flow field in centrifugal impeller with splitter blades and investigates the interactions between long blade and short blade. The vortices are distributed on the long and short blade to simulate the effects on flow.A systematical study of distribution and number of vortices is conducted.It is found that the short blade has significant influence on the field of velocity and pressure, and it can prevent effectively flow from separating and evolution of separate flow.

EHD enhancement of boiling heat transfer of R123 inside a vertical tube concentric with a cylindrical electrode was tested. These experiments demonstrated that the strength of applied electric field had an optimum value，under which the highest enhancements of boiling heat transfer took place at a lower heat flux and that the factors of heat transfer enhancement for a lower heat flux was larger than those for higher one. It was found that electric current increased as applied electric field strength increased and decreased as heat flux increased and that breakdown strengths of electric field fell as heat flux increased. The mechanisms of EHD enhancement of boiling heat transfer inside a vertical tube were analyzed and discussed on the view of the effect of electric field on growth rate, departure and movement behavior of bubbles.

Volatile matter quantities of styrene/polystyrene (ST/PS) system at different times were determined by dynamic supercritical fluid devolatilization (SFDV) using pure CO₂ at 343K at 18MPa and different flows of 1.93, 3.27 and 5.62 L•min^-1 gas CO₂, to investigate mass transfer out of polymer matrix in dynamic SFDV process. An ideal diffusion model was derived by means of mass transfer theory.Comparison of model predictions with experimental results showed that the model reflected the essential features of polymer dynamic SFDV process.The model is useful in the design of industrial polymer SFDV process and quantitative analysis of volatile matter in polymer matrices.

A new method to determine the characteristics of particle clusters in gas-solids circulating fluidized beds by using Phase Doppler Particle Analyzer (PDPA) was proposed. The influence of operating conditions on the structure of particle clusters in the dilute regime of circulating fluidized beds was investigated. Under the operating conditions in this study, both axial and radial distributions of the characteristics of particle clusters, such as time fraction, frequency, transient local voidage and axial average velocity, showed heterogeneous profiles. The radial profile was not affected greatly by solids circulation rate and showed a core-annulus structure. The axial profile changed much more significantly than the core-annulus structure when superficial gas velocity changed.

Population balance equations with different bubble diameters are combined with classical Euler/Euler hydrodynamic simulation to investigate turbulent bubble flow in a vertical pipe in the present work. The universal basic averaged equations for bubble flow are developed by applying the volunm-averaging operator to the local instantaneous flow equations.Based on the analysis of the motion of the bubbles in the flow field and the influence of bubble coalescence and break-up, the constitutive relation is determined. Comparison of the available experimental data with the present model prediction shows that the model can be used to predict the local volume fraction, radial velocity profiles, turbulence kinetic energy, mean bubble diameter and the evolution of mean bubble diameter due to the reasonable consideration of the interaction between the two phases and the influence of bubble coalescence and break-up.

Thermal reaction of N-methyl-2-pyrrolidinone(NMP) and carbon disulfide(CS₂) under elevated pressure leads to the formation of N-methylprrolidine-2-thione. Using density functional theory, two parallel paths of the reaction and related configurations of 4 transition states and 2 intermediates were determined. The two-step reaction mechanism was suggested and the first step was confirmed to be rate determining step. Based on the mechanism, the kinetic parameters were calculated. At 298 K, the activation energy values of path 1 and path 2 were 604.740 and 598.101 kJ•mol^-1 respectively; at 500 K, they were 607.665 and 601.055 kJ•mol^-1. The corresponding rate constants were 1.90×10^-105, 3.81×10^-104, 4.33×10^-66 and 4.70×10^-60m³•mol^-1•s^-1, respectively. According to the calculation data， it was concluded that the α-H atom near carbonyl group of NMP played an important role in the reaction via intramolecular interaction with carbonyl O atom and the reaction region was two tetratomic rings that connected with each other, and consisted of carbonyl C and O, α-C and H of NMP, in addition to C and S in CS₂.

The intrinsic kinetics of TS-1 catalyzed cyclohexanone ammoximation with hydrogen peroxide in water was studied. The kinetic reaction was carried out in a semi-batch stirred-tank reactor at 333.15—348.15 K. Two models from proposed mechanisms were regressed. The results obtained showed that the hydroxylamine mechanism fitted the experimental data better. The hydroxylamine mechanism proposes that hydrogen peroxide molecule is absorbed on the catalytic sites and reacts with ammonia first, and surface reaction is the rate-controlling step. Hydrogen peroxide can also decompose and compete with cyclohexanone ammoximation. So it is advisable to take measures to restrain hydrogen decomposition. After parameters estimation and model discrimination, a rational model, which showed good agreement with the experimental data,was obtained. Based on the model, some operation parameters were analyzed and optimized through simulation and calculation.

The catalyst system of cobalt, manganese and bromine was used in the process of p-xylene (PX) liquid phase oxidation. The catalysts exhibited a synergistic effect during reaction. To investigate the distinctive role of each catalyst component, a series of PX oxidation experiments in different catalyst conditions such as Co/Mn ratios, bromine and total catalyst concentrations were carried out. The fractional kinetic model was used to fit the data and the rate constant for each oxidation step was obtained. The result showed that, in the experimental conditions under consideration, there existed an optimum ratio of cobalt vs manganese (Co/Mn=1) and the process was more sensitive to the change of bromine concentration than that of cobalt or manganese.

One of the existing problems of metallocene catalyst is the difficulty in controlling its polymer morphology despite of its numerous advantages. According to the morphology replication nature of ethylene polymerization, polymer morphology could be improved by catalyst particle morphology improvement. The catalyst microparticles with narrow particle size distribution were obtained by rapid expansion from supercritical solution (RESS). Propane was chosen as a supercritical solvent and Cp₂TiCl₂ was selected as metallocene sample to catalyze ethylene in hexane medium. As a necessary fundamental research on rapid expansion of supercritical solution (RESS), the solubilties of titanocene dichloride in supercritical propane were measured by the static equilibrium method at temperatures from 383.15 to 408.15 K and pressure from 10.0 to 35.0 MPa. The solubility data were correlated with the Peng-Robinson (PR) equation of state and the AARD was 3.27%. RESS experiments were performed at different operation conditions, including solute concentration, pre-expansion temperature, nozzle length and diameter, and sample collection distance. The size of quasi-spherical and spherical particles formed in
the RESS process with several microns decreased with the increase of solution concentration, the decrease of pre-expansion temperature, the increase of nozzle diameter and the decrease of nozzle diameter. And the particle size increased with increasing collection distance until 87 mm. The catalyst particles were characterized through ethylene slurry polymerization to obtain the polymer. It was found that polymerization rate of ethylene was accelerated greatly and induced time was shortened for the RESS-reformed catalyst by comparing with the original catalyst particles. And the size distribution of reformed catalyst particles and the morphology of polymer were greatly improved.

The stopped-flow spectrophotometric method was used to study the kinetics of the ozonation between dissolved ozone and p-nitroaniline in aqueous solutions of pH values varying from 2.1 to 6 at 298 K. It was found that four moles of ozone were required for conversion of each mole of p-nitroaniline in the aqueous solution containing a limited amount of dissolved ozone. The overall ozonation reaction of p-nitroaniline was of second order, but of first order for each reactant.The overall ozonation rate constant increased with solution pH value in the range of 2.1 to 6 investigated. As pH value increased from 2.1 to 6, the overall rate constant increased from 6.17×10⁴(mol•L^-1)^-1•s^-1 to 1.55×10⁶(mol•L^-1)^-1•s^-1 at 298 K. To validate its applicability, the absorption process was simulated as ozone absorption in p-nitroaniline solution in stirred-tank. The mass balance equations about absorption process for the complete mixing model were solved by utilizing the Matlab ODE program. The concentration of ozone and the concentration of p-nitroaniline during an absorption experiment were simulated. The simulated concentrations of p-nitroaniline agreed well with the measured concentrations up to 80% consumption of p-nitroaniline.

In this study a modified evolution algorithm (MDE) was proposed to improve the searching efficiency of simple differential evolution algorithm (DE). The modified evolution algorithm advanced the performance of global optimization through collecting population information during evolution and at the same time introducing deterministic operation, amending distribution of individuals adaptively. The methods proposed include maintaining population diversity, adding new deterministic simplex searching operation, modifying the probability operation, and others. A typical example indicated good performance of this algorithm. Finally, the MDE has been successfully applied to nonlinear parameter estimation of the model of low temperature SO₂ oxidation with Cs-Rb-V sulfuric acid catalyst.

In this paper optimization of nitrogen removal in sewage treatment is accomplished by using the mixed logical dynamic method(MLD).By simplifying activated sludge process No.1 model (ASM1), nitrogen removal dynamic models in continuously mixed, continuously fed activated sludge process (ASP) are established by expert experience about activated sludge process. Then predictive control approach is applied to optimal control of this process. The simulation results show that it can cover the relative expert experiences more widely by applying MLD to modeling and control of activated sludge process. Such expert experience combined with continuous variable model makes the model more precise and achieves better optimization and control. This study provides a new approach to the research of sewage treatment.

This paper describes an optimal generalized regression neural network (GRNN) in which training of the network is optimization of the smoothing factors. A eugenic evolution strategy genetic algorithm (EGA), which integrates random evolution operation and deterministic optimization operation,is adopted in this paper to realize global optimization in high efficiency. The eugenic evolution strategies used in this paper include adding new deterministic Powell searching operation，improving crossover operation，modifying adaptive crossover probability and mutation probability, and others. The GRNN-EGA, which is based on EGA and provides powerful capacity in non-linear modeling and predicting,is applied to modeling delayed coking process to predict the productivity of coke. The GRNN-EGA prediction results are compared to those obtained with the radial basis function network（RBFN）and the GRNN-Powell, which is based on Powell optimization. The GRNN-EGA model has better prediction performance and stability as compared with the latter two models.

It is widely recognized that model uncertainty is inevitable. A robust design method of predictive controller parameter based on Min-Max ruler is presented that takes into account model uncertainty. Simulation results show that it enables predictive controller to keep better control performance when the plant dynamic characteristics change and re-design of predictive controller parameters is not needed, which improves system robust performance.

Expanded bed adsorption (EBA) has been widely used in the industrial downstream bioprocessing. Solid matrix is the principal pillar supporting the successful application of EBA. A novel spherical cellulose-TiO2 composite matrix was prepared with the method of water-in-oil suspension thermal regeneration. After activating by epichlorohydrin and coupling with diethylamine,the matrix was obtained to function as an anion exchanger. The experiments in expanded bed indicated that the adsorbent exhibited a stable expansion,approximate plug flow and the comparable column efficiency with the case in packed bed, providing a bovine serum albumin(BSA) adsorption capacity of 42.6 mg•ml^-1 adsorbent at 10% breakthrough.

The lytic genes of phage λ with S amber mutation(S-RRz) were introduced into the recombinant E. coli VG1(pTU14) producing poly-β-hydroxybutyrate(PHB)to attain controllable lysis of cells. The results of EDTA/Tris(pH8.0)buffer treatment showed that S-RRz were successfully expressed in VG1(pTU14), and cell lysis was realized due to the action of EDTA on cytoplasm membrane.Here the function of EDTA was similar to that of S gene product.When PHB content was 85%—90％，membrane permeability would be increased by the abundantly accumulated in-cell PHB granules, and then the autolysis of recombinant cells occurred. After studies on different projects for direct separation of PHB from fermentation broth, a new technique, in which temperature treatment was introduced to simulate the function of S gene product, was presented, and the autolysis of cells was then easily realized based on the successful expression of S-RRz.By this simple technique, the final purity of PHB product could be up to 95%.

Kinetic model of conversion process for the production of D-N-carbamoyl phenylalanine from benzylhydantoin by hydantoinase purified from Burkholderia cepecia njut1 was developed. The study indicated important impact of substrate racemization on enzymatic conversion. The influence of temperature on bioconversion was discussed. The values of solubility and solution constant, racemization constant and Michaelis constant were determined at different temperatures. Temperature was important in conversion of benzylhydantoin and increasing thermostability of hydantoinase was significant for production of D-amino acids.

In this work,three types of limestone and two types of shell were chosen as SO₂ sorbents.The physical and chemical properties of the sorbents were characterized by scanning electron microscope(SEM) and mercury porosimeter. Their sulfation characteristics were tested on a bench-scale fluidized bed reactor. Results showed that the surface area of the limestone was four or five times compared to that of the shell.However its mean pore radius showed an opposite trend. The optimum sulfation temperature of the limestone was about 900 ℃. For the shells, CaO conversion rate increased with temperature. It was found that the pore structural parameters played an important role in CaO conversion.

2-Amylanthraquinone (AAQ) is a novel, effective working carrier and a potential substitute of 2-ethylanthraquinone (EAQ) in hydrogen peroxide production process.In order to obtain the basic data for the process development, the equilibria method was used to experimentally measure the solubility of AAQ in the mixed organic solvents of trimethylbenzen(TMB) and trioctyl phosphate(TOP) with different volume ratios, at 298.15—323.15 K. It was found that the solubility of AAQ was ca. 3 times greater than EAQ at the same conditions. Finally, experimental data were correlated by the modified λ-h equation, in which a factor of the solvent composition was added.The results showed that the modified λ-h equation can be used to predict the solubility of AAQ in TMB/TOP system with an average relative deviation (ARD) of 5%.

Phosphoric acid and its acidic sodium salts are unsymmetrical electrolytes. There exist dissociation and association equilibria among the species of these electrolytes in aqueous solutions. The molar conductivity of solution is equal to the sum of the ionic contributions. The molar conductivities of the solution and relevant ions were calculated respectively by using a new prediction equation of ionic conductivity proposed in a previous paper of the authors.The results calculated from the new equation were in good agreement with those from literature and the four-parameter Quint-Viallard’s conductance equation.

A kinetic equation for ultrasonic-assisted extraction process was presented based on Fick’s first law of diffusion.The kinetics of ultrasonic-assisted extraction process agreed with the first-order rate equation.Experiments for extracting chlorogenic acid from the leaves of Eucommia ulmoides were studied under different conditions to evaluate the kinetic equation.Experiment data could partly match the kinetic equation.It provided a theoretical reference for the ultrasonic-assisted extraction of Chinese traditional medicine.

The intrinsic kinetics of water gas shift reaction over Pt/CeO₂-ZrO₂ was investigated.Experiments were carried out by means of orthogonal design.Parameters of power-type rate model of water gas shift reaction were determined by the non-linear least-square parameter estimation method.The kinetics of water gas shift reaction over Pt/CeO₂-ZrO₂ was different from that of common commercial catalysts.The accuracy of experimental data and kinetics model was proved by F-examination.

A dynamic method for investigating the molding process and the mechanical strength of solid catalyst was presented.By means of two sets of equipment(catalyst molding process analyzer CMPA and catalyst mechanical properties tester CMPT) designed and fabricated by the authors in laboratory, the dynamic study for Fe-Cr WGSR catalyst pellets was carried out based on the orthogonal experimental design, the effects of some factors in the molding process of Fe-Cr WGSR solid catalyst on the mechanical strength of catalyst pellets were systematically examined, and the molding conditions were optimized. The results showed that there existed the relationship between catalyst pellet density and compact pressure, and the concept of macroscopic elastic modulus was introduced.Furthermore, the remarkable factors (such as predensification process and calcination temperature) affectng Y₀ factors, macroscopic elastic modulus E′, rate of densification and side crushing strength were also investigated.

The UV absorbances of Cu (Ⅱ) analog complexes prepared with imidazole and several derivatives were determined, on the basis of which the structures of the analog complexes and the coordination agent-coordination center ratios of the complexes were obtained. The structures of the films formed by imidazole compounds on the surface of copper were determined by using XPS.The mechanism of film forming for imidazole and its derivatives on the surface of copper was developed by means of comparing the structures of the films and those of the analog complexes.

A fouling-resistant ceramic-supported polymer composite membrane was developed for removal of oil-in-water (O/W) microemulsions. The composite membrane was featured with an asymmetric three-layer structure, i.e., a porous ceramic membrane substrate, a polyethersulfone (PES) ultrafiltration sub-layer, and a polyamide/polyvinyl alcohol (PVA) composite thin top-layer.The PES polymer was cast onto the tubular porous ceramic membrane with the sol-gel method, and the polyamide/PVA composite thin top-layer was fabricated with the interfacial polymerization method. The prepared composite membrane showed good performance for treating the O/W microemulsions with a mean diameter of 2.4 μm. At the operating pressure of 0.4 MPa, the hydraulic permeability remained steady at about 280 L•m^-2•h^-1 after a period of operation, the oil concentration in the filtrate was always less than 1.15 mg•L^-1, and the oil rejection coefficient was higher than 99.1% from the beginning of the operation.

Characteristics of PCDD/Fs during the melting process of municipal solid waste incinerator fly ash were investigated by lab-scale experiments. Two kinds of fly ash samples, obtained from fixed-bed and fluidized-bed incinerators respectively, were used. The experiments were performed at various temperatures, two kinds of atmosphere (O₂ and N₂) and different residence times, and the DRE(decomposition and removal efficiency) of PCDD/Fs contained in fly ash was studied. The result revealed that approximately 99.96% dioxins were decomposed by melting under experimental condition, and the concentration of dioxins in exhaust gas of melting furnace was below the detection limit. There was an increase in temperature from 1100℃ to 1460℃ resulting in an increase of DRE of dioxins in fly ash from 99.968% to 100% in an oxidative melting atmosphere. The DRE of dioxins in the oxidative atmosphere is higher than that in inert atmosphere. The results will be helpful not only to studying the mechanism of dioxin decomposition in the melting process but also to evaluating the effect of pollution control.

Prediction of discharge capacity was the key task for battery management system in electric vehicles. The basic mechanism of radial basis function (RBF) neural network was briefly analyzed, and the structure of the network was optimized by improved algorithm. The influence of temperature and current on discharge capacity of MH/Ni batteries was discussed. A neural network model of MH/Ni batteries was set up based on RBF neural network. Discharge capacity of batteries under different conditions was estimated with the application of the model. The results showed that the model was of high accuracy and was more efficient in respect of training process than BP network. The simulation tests revealed that the modeling method based on RBF network was feasible.The artificial neural network technique avoids complicated analytic process of mathematic modeling. It provides a new effective and accurate method of prediction of discharge capacity for battery management system.

A nanocomposite phase change thermal energy storage material was prepared by intercalating stearic acid into the nano-layers of modified bentonite in liquid media. XRD patterns showed that the intergallery distance of the nanocomposite material was larger than that of modified bentonite owing to intercalating of stearic acid. The phase change temperature of the nanocomposite phase change material was different from that of stearic acid, and its phase change latent heat was equivalent to the calculated value based on the mass ratio of stearic acid in the composite. The experimental results of thermal energy storage and release indicated that the heat transfer rate of the nanocomposite material was obviously higher than that of stearic acid. After the nanocomposite experienced 1500 times cooling-heating cyclic test, its phase change temperature and latent heat showed little change, which suggested that the stearic acid/bentonite nanocomposite phase change material exhibited good stability of structure and properties. This method of intercalating organic phase change material into the nano-layers of bentonite provides a new route to prepare phase change materials with high performances.

The safety of hazardous chemicals has been a vital challenge to human being for decades. Scientists and engineers have focused on the risk researches of those kinds of substance for years. Aiming at the hazardous factors and serious consequences of the potential accidents, a quantitative systematic methodology is developed for assessing the risk of the hazardous chemicals based on chemicals properties, producing and storing process, operation environment, and with the consideration of the safety management state of enterprises. The system formation of the methodology is analyzed.The mathematical models are established for each assessing process and parameter,and the accident damage models and consequence classification are put forward. It can be shown that the methodology has prospective engineering application value.