Molecular simulation as a promising technology of computational chemistry has been rapidly developed in recent years.It is a useful tool in the fields of material design and structural construction.The remarkable achievements make it possible to apply this technology to other fields.The applications of molecular simulation in molecular imprinting technology are reviewed.

The knowledge of diffusion is crucial in many processes because reactions and separations are often limited by a diffusional process.Different approaches to describing diffusion transfer are presented, and the existing models for estimation of the diffusion coefficients in non-electrolytic solutions are discussed in this paper.The most widely applied models are combinations of interpolation schemes, with the diffusion coefficients at infinite dilution.The phenomenological approach is capable of modeling variations of diffusion coefficients with molar fraction.Another series of models for the estimation of diffusion coefficients are based on the concepts of free volume and activation energy.However, all the variations of this approach operate in term of self-diffusion coefficients, and the self-diffusion coefficients may be related to mutual diffusivities by mixing rules.The approach of molecular dynamics simulation is developing, and widely used for the estimation of self-diffusion, but the strong influence of fluctuations makes it difficult to estimate the mutual diffusion coefficients with good accuracy in a reasonable time.Finally, the evaluation of diffusion coefficients for multi-component mixtures is also presented,and the future research in this area is proposed.

Thermosyphon cooling is a promising cooling technique for electronic device with increasing heat generation, in which heat is transferred from evaporator to condenser with a relatively small temperature difference.Two types of thermosyphon radiators with different structures on condensation sections were developed.One thicker or seven thinner thermosyphon pipes were used respectively in the condensation sections, and flat plate volume evaporators were used in both types.A testing system for the characteristics of radiators was established.Based on the method of simulating electronic device with a heated copper block, the surface temperature of the copper block at different heating powers and different wind speeds was tested in the wind tunnel, and a comparison of total thermal resistance and equivalent convection heat transfer coefficient for radiators was made.The result showed that the two radiators could both meet a cooling demand below 78.47 W.The radiator with seven thinner thermosyphon pipes had stronger heat transfer capability, because heat was dispersed by all of the seven thermosyphon pipes, which enhanced the heat transfer efficiency of heat sink.

Data-driven statistical process monitoring approach, including principal component analysis(PCA) and partial least square(PLS), has been widely used in chemical process monitoring and fault detection.Sensor fault diagnosis algorithms based on signal reconstruction were explored and a general formulation of signal reconstruction algorithm was presented.The fault isolation criteria of model space and residual spaced were defined and the sufficient and necessary conditions to detect and isolate sensor faults were given.Different signal reconstruction approaches were compared in detail with a CSTR simulation application.

The influences of polyaspartic acid alone,magnetic field alone，and their synergism on the crystal forms of calcium carbonate and the scale inhibition performance were investigated.The calcium carbonate crystal samples were characterized with SEM and XRD.The results showed that magnetized water treatment could increase the aragonite/calcite mass ratio in the deposited samples from 1∶3 to 1∶1.3 and the crystal phase of crystalline calcium carbonate was changed to vaterite almost completely，when polyaspartic acid was added.In addition，polyaspartic acid was able to chelat Ca²⁺ ion，which could be enhanced by the synergism of magnetic field and polyaspartic acid.A dynamic experimental device equipped with automatic heating and recycled water system was designed and assembled by the authors.The situation of calcium carbonate scale on the heat transfer surface was measured under different experimental conditions.Magnetic field and polyaspartic acid showed good synergism effect of scale inhibition and a scale inhibition rate of 69.5% was achieved whereas the scale inhibition rate in the magnetized water was 32.2% and that in the 3 mg·L^-1 polyaspartic acid solution was 55.2%.

Oxygen uptake and transfer rates were studied in recombinant Pichia pastoris cultivation carried out in a stirred tank bioreactor.The oxygen uptake rate was determined by the macrokinetic model proposed earlier.Based on pseudo-steady state mass transfer balance, an oxygen transfer model was established.Volumetric oxygen transfer coefficient k_La was estimated as a function of aeration rate and power input per unit volume.Oxygen uptake rate obtained from the macrokinetic model matched well with the oxygen transfer rate estimated by the mass balance model during the whole cultivation.The application of the oxygen transfer model for on-line biomass estimation was also presented.

The gas penetration behavior and the processing parameter determination in gas assisted injection molding(GAIM) was studied.The experiment was performed in a shape tube with a flat surface.And the effects of several important parameters on the remaining wall thickness(RWT)and the length of gas penetration were analyzed.The result revealed that the parameters，such as gas delay time，gas injection pressure and the volume(%) filled melt were the important factors affecting the changes of the length of gas penetration and the RWT in GAIM，and the interaction of these parameters caused variation in the effect of a single parameter.

A series of waterborne polyurethane emulsions modified by copolymerization with WACKER IM 22、RHODORSIL OIL 1647 V60、KF-6001 and traditional hydroxy-terminated silicon oil respectively for leather finishing were synthesized, and characterized with GPC, DSC, TEM and TGA and their finishing properties on leathers were measured.The results showed that, the number average relative molecular weight decreased, while the thermal decomposability was similar to the unmodified waterborne polyurethane.The compatibility of soft and hard segments of waterborne polyurethane modified by WACKER IM 22 was good.The freezing resistance and leveling effect were good when the mass ratio of the WACKER IM 22 to polypropylene glycol was 20%.The binding power was good when the leathers were finished by waterborne polyurethane modified by hydroxyl based silicon oil.The hand feeling of said leather style was nice and soft and the water resistance property was increased.

A kind of novel hydrophobic dendrimer containing plenty of N functional groups was synthesized with ethylenediamine as center core，methyl acrylate as branch monomer and 1，2-octenoxid as terminated functional group by the divergent method.The molecular structure of PAMAM-1，2-octenoxid dendrimer was characterized with FTIR，¹H NMR，¹³C NMR and the results agreed to design.This dendrimer could dissolve in chloroform but not in water and cyclohexane.PAMAM-1，2-octenoxid dendrimer was used as the carrier in emulsion liquid membrane and the effects of PAMAM-1，2-octenoxid dendrimer concentration，Span-80 concentration，pH value in external aqueous phase，hydrochloric acid concentration in internal phase，Cd²⁺ concentration in external aqueous phase and the ratio of oil-interior（R_oi）on the transport rate of Cd²⁺ were investigated.The results showed that transport rate of Cd²⁺ could reach above 99.1% under the optimum conditions of 3% PAMAM-1，2-octenoxid dendrimer，4% Span-80，2% liquid olefin，91% chloroform，1.0 mol·L^-1 hydrochloric acid in interior phase and pH 7.0 in external aqueous phase.So PAMAM-1，2-octenoxid dendrimer could be used as a novel metal ions carrier.

The mass transfer process in the reciprocating sieve plate extraction column(RPEC)was studied.Based on the single droplet mass transfer model，the scale-up model of RPEC was established with mathematical statistics.In this model，flux，tray spacing，amplitude and frequency should be kept invariable when H_OXP（apparent height of a transfer unit）was calculated.In a RPEC of diameter 100 mm，the experiment was carried out with lincomycin-n-butanol-acid water.The experiment results showed that：H_OX（true height of a transfer unit）was related to system physical properties，apparent velocity，input energy（amplitude A×frequency f），but had nothing to do with the column diameter and axial mixing.The model caculation showed that H_OX decreased with the increase of input energy but was little affected by the change in flux.H_OXD（dispersion height of a transfer unit）is a function of column diameter D，input energy，flux U_s and system physical properties.The mass transfer in RPEC could be divided into two stages.The model could describe the first stage better，in which the increase of input energy and flux intensifies the mass transfer and reduces H_OXD effectively.But it could not describe the second stage，in which the influence of axial mixing on mass transfer dominates.The scale-up model was used to design a RPEC of diameter 325 mm, and the results showed that the prediction error of this model was less than 20%.