CCS (carbon capture and storage) route and biomethane route are very important methods to reduce CO₂ emission.But the high cost for CO₂ capture in CCS route, and the small scale in biomethane route limit their widespread application.In this work, CCS route and biomethane route were compared in terms of economics and technology.It was found that theoretical energy consumption of biomethane route was only half of that of CCS route.The mild condition to capture CO₂ in biomethane route was beneficial to increasing adsorption capacity and then reducing capture cost.Thus biomethane route was better to reduce CO₂ emission.In order to solve the problems in CCS route and biomethane route, a new idea to boost biomethane route by coupling of CCS route and biomethane route was proposed.

The papers on distillation research published in CIESC Journal in the past 60 years are classified and reviewed.The major achievements on distillation research reflected by the papers are summarized and evaluated.

The constraint of carbon emission is promoting the third transition of the world primary energy constitution.Fossil energy would gradually decrease after achieving peak consumption, and nuclear and renewable energy would become the main components.Science and technology innovation will push forward the revolution of terminal utilizing model from primary energy, and result in significant change of petrochemical industry up to 2030.Transportation fuel and chemical raw material will shift from solely oil towards a new,multi-source pattern:oil, coal (electricity) and biomass.This situation calls for dealing with the relationship among macroscopic planning, energy saving and carbon emission reduction, providing great potential, opportunity and challenge for energy system optimization.2012—2030 is the key transition period.Changing traditional idea and thinking, enlarging time and space sight, and emphasizing science and technology progress will guarantee fast development of China's organic chemical industry in the low carbon era.

Meso-scale structure is key to gas-solids fluidization modeling.Traditional two-fluid model is not suitable for describing multiscale behavior in fluidized beds.In contrast, the structure-dependent multi-fluid model (SFM), which is based on the energy-minimization multi-scale (EMMS) method, takes into account the heterogeneous structure within local space (or, sub-grid structure) and hence its prediction is only weakly dependent on grid resolution, reducing greatly computing load.Based on the structural characterization of SFM, we proposed an EMMS based mass transfer model to explain why literature data scatter up to several orders of magnitude.These models were integrated into a whole set of multiscale computational fluid dynamics (CFD) method, with which we predicted the typical S-shaped axial profile of volume fraction and further revealed the "choking" mechanism and the reason why scale-up of a fluidized bed was so difficult.Currently, 3D, whole-loop, transient, reactive simulation of an industrial circulating fluidized bed could be made possible.In prospect, to realize the shift of research mode from simulation to virtual process engineering, we still need breakthrough in understanding meso-scale structures.

Gas-solids airlift loop reactor (GSALR) is a novel gas-solids fluidized bed reactor by appropriately coupling gas-liquid airlift loop reactor and dense-phase gas-solids fluidization theory.The recent advances in GSALR are reviewed, referring to researches on internally circulating fluidized bed, and analyzing the influence of the operating condition and geometric configuration on gas-solids hydrodynamic behavior.Based on the discussion, future research direction is also given.

Marangoni effect, occurring frequently in interphase mass transfer processes in liquid-liquid and gas-liquid systems, plays an important role in determining the mass transfer rate.Experimental and theoretical studies on Marangoni effect will enhance the understanding on microscopic mechanism of interphase mass transfer and help in optimizing the operation of mass transfer units.The reported results on the criterion of instability in liquid-liquid systems, effective mass transfer area in gas-liquid systems, manipulation of Marangoni effect using surfactants in both systems, especially single droplet extraction, are reviewed.The topics of future study are also suggested.

In the background of global energy/resources shortage, alternative energy and new chemical processes are proposed, which are, however, not quantitatively and comprehensively evaluated, neither for long-term effect on the industrial sector and resources supply chain, nor for social development and ecological environment.We review advances in modeling, simulation, optimization, and integration of resource/energy chemical processes in recent years.The objective is to provide industry and decision makers with profound understanding of co-benefits and unintended impacts of the large-scale deployment of various process technologies on environment and resources in a life cycle perspective.By establishing life cycle models from feedstock, production, market, to recycling, integrated approaches are explored to evaluate the efficiency and sustainability of alternative processes.Furthermore, these approaches aim to rationalize and optimize flow-sheeting, reduce investment and operating costs, raise efficiency and minimize environmental impacts. Coal gasification syngas centered energy/chemical product chains are taken as the base cases. Multi-dimensional "technical-economical-environmental-societal" models are built, simulated, and optimized. Mass and exergy flow diagram, life cycle inventory, sustainability indicators are established.Resource/energy utilization efficiency, environmental impact, and economic benefits are quantitatively evaluated.Finally, a platform to support the life cycle analysis and decision-making is constructed for process evaluation, integrated innovation and optimization of existing and potential alternative energy/chemical processes.

As an emerging inter-discipline, it is urgent to study the scientific connotation and research method of material-oriented chemical engineering (MCE).Advanced materials with novel nanostructure and larger surface area are developed to solve the critical problems in resource, energy and environment.The unique behavior of confined interfacial fluids is recognized to be important to the performance of these advanced materials.We first illustrated the significance of the confined interfacial fluid behavior on mesoscale and preliminary discussed the scientific connotation of MCE.The scientific connotation was to "understand" materials through the interfacial fluid behavior, and then to establish the relationship among material structure, performance (applications) and preparation (production).The complex structures and interactions on mesoscale made the interfacial fluid behavior very complicated, and the key to understanding materials was evaluation of the influence of complex inter-actions and complex structures on interfacial fluid behavior.Furthermore, molecular simulation could be an effective tool for the analysis of factors that influence interfacial fluid behavior.There were two difficulties in the present study.One was how to simultaneously simulate transport behavior and chemical reactions.The other was how to translate molecular information on mesoscale into advanced material application on macroscale.Based on the two key points, the trend of research method was discussed.

Comparative analyses were made on the strategies and technologies adopted by the industrialized countries for PM_2.5 emissions control during industrial development period.It is particularly recommended for China to take the experiences of 50% PM emission reduction as the target set by the Netherlands based on sufficient investigations of cost-effective strategies, corresponding to a concentration limitation of 9 mg穖^-3 waste gas from industrial sources.The emitted particulate matters, from the five highest emitting sectors of basic metal, refineries, chemicals, building materials and food processing, present the peak characteristics of PM_1.0 size distribution.Correspondingly the prior technologies for emission reduction are considered to be wet electrostatic precipitators or Wet-ESP alike.However they may not be a cost-effective option for China presently during the stage of basic industrial development in large scale.A novel approach of PM_2.5 removal through a temperature swing array of waste-gas and waste-water multi-phase cross-flow was proposed, employing fields of velocity, temperature and concentration generated in gas phase by heat and mass transfer crossing water columns to drive micron-particle moving towards gas-liquid interfaces.Each single water column became an independent PM_2.5 collection unit, which was regularly arranged in a series-parallel structure possessing high total efficiency of PM_2.5 collection.An experiment set-up, consisting of a cross-flow array with unit number n=200, was examined in site of a drilling rig to collect soot PM_2.5 from exhausts (4906 kg穐^-1 dry mass) of a 810 kW heavy duty diesel.The total collection efficiency was 91.4% as the model predicted, while the measured efficiency was slightly over 80%.It was proven, both by theory and practice, this approach of "waste-employed waste treatment" is highly cost-effective.

Membrane fouling control is one of the key factors affecting the applicability and profitability of a membrane system.In this study, the effects of membrane surface roughness, hydrophilicity and charge on the membrane performance are discussed.New surface characterization techniques are introduced.Studies on interfacial interactions between foulants and membranes are reviewed.The effects of particle aggregation, adsorption of colloids onto particles and deformation of colloidal molecules on the fouling formation are analyzed.Finally, the theory and method of application-oriented membrane surface design are proposed.The studies on membrane fouling control are from the adjustment of operating parameters to surface and interface control, which play an increasingly important role in membrane performance improvement and industrial applications.

Lignocellulose is the most abundant renewable organic carbon resource in the world.Using lignocellulose as feedstock for the sustainable production of chemicals or fuels is of great significance to the alleviation of energy crisis and environmental impact.Owing to their excellent solubility for cellulose and other carbohydrates, ionic liquids are widely used as a kind of novel solvents in biomass conversion.This review summarizes the latest representative achievements in the use of ionic liquids for the pretreatment and conversion of lignocellulose, including cellulose dissolution, isolation of lignocellulose components, cellulose hydrolysis, production of 5-hydroxymethylfurfural from carbohydrates, and direct conversion of cellulose or raw biomass in ionic liquids.The challenges and future research trends of ionic liquids-mediated biomass conversion are suggested.

Conventional organic substituents on the ligand of metal complex catalysts have been widely used to tune their activities and selectivities.Recently, ionic substituents, which usually enable the homogeneous catalyst dissolve in water and be recovered, are also involved in improving the activity of catalyst.The research progress of how ionic substituents on the ligand of metal complex catalyst tuned its activity in the past decade is reviewed.Furthermore, the problems, challenges, and directions of this field are presented.

As the development and application of the fourth generation's drug dosage form, the oral colon-specific drug delivery system has the advantage of targeting orientation, increasing local drug concentration, acting on the lesion site directly, reducing drug dosage and side effect, etc.Aiming at the drug releasing mechanism, application and preparation technique, the research progress of this field is reviewed, so as to provide the theoretical basis and reference for the systematic research of the oral colon-specific drug delivery system.

Micro-tubular solid oxide fuel cells (MT-SOFCs) have been research focus in recent years, with the advantages of simple sealing, high volume energy density, good thermal shock resistance and rapid set-up.This paper introduces the advantages of MT-SOFCs and overviews the progress of anode-supported MT-SOFC, focusing on fabrication methods, research status and future development directions.The progress of anode-supported MT-SOFCs prepared by plastic extrusion and phase-inversion is reviewed.Besides, the design concepts of anode-supported MT-SOFC stack are introduced, and the future development directions of MT-SOFCs are also presented.

Aptamers are short single stranded DNA or RNA oligonucleotides that exhibit high affinity and specificity to their corresponding targets.Compared to other recognition molecules, aptamers are highly stable, easier to synthesize and modify, smaller in size and specific to a wide range of targets.Until now, aptamers have shown diverse applications to detection, separation and purification studies, and development of medical treatment.This paper summarizes the research progress of aptamer in biochemical separation and detection.

As a highly efficient equipment for mass transfer, separation and reaction, rotating packed bed (RPB) has been widely used in chemical engineering, environmental protection, nanomaterial preparation, energy engineering, pharmaceutical engineering and other industrial processes.In this paper, fluid mechanics, mass transfer, micro-mixing, multi-scale transfer in high gravity environment are reviewed.In recent years, with the advances in computer science and multiphase transfer process, the study on multiphase transport phenomena in RPB have evolved from experiments mainly to the combination of experiments and numerical simulation.The advance in the modeling of multiphase transport phenomena and the numerical simulation in RPBs are summarized.The direction and focus of future research on multi-phase transport phenomena in high gravity environment are proposed.

Forward osmosis (FO) is an emerging technology that has attracted numerous attention for its potential applications in many areas, such as desalination, waste water treatment, agriculture,and power generation.FO has shown many advantages over reverse osmosis process in terms of low energy consumption, high rejection of a wide range of contaminants and lower fouling tendency.In this paper the concept and mechanism of FO are presented,and the calculation and determination of the osmotic pressure of solution are discussed.The relationship between concentration polarization and mass transport through the FO membrane on the phenomenological model is analyzed.Some strategies about the enhancement of mass transfer processes of FO operation are suggested.The opportunities and challenges exist side by side in the development of FO technology.

Metal ions play an important role in life activities, but some heavy metal ions (such as Pb²⁺ and Hg²⁺) have high toxicity to the organisms even at alow concentration.It is of important theoretical significance and great practical interest to study smart materials with metal ion-recognition properties. Crown ethers have remarkable recognition ability towards specific mental ions.A series of ion-recognition-responsive smart materials composed of crown ethers and responsive poly (N-isopropylacrylamide) (PNIPAM) polymer have been developed.The development of ion-recognition-responsive smart materials based on 18-crown-6 and 15-crown-5 is reviewed.At present, the ion-recognition-responsive smart materials are still at the basic research stage and need further intensive study and development.

Based on the lattice model of random polymer solution,a new molecular thermodynamic model for describing the swelling behavior of temperature and pH-sensitive random copolymer gels was developed.This model considers three contributions of chemical potential:mixing of different polymer and solvent,elasticity of polymer network,and ionic effect with Donnan equilibrium of ions distributed inside and outside gels and electrostatic interactions between the charges carried by polymer network and counter ions.Compared with other models,this model considers the composition of two polymers f.Two kinds of model parameters are included,which are the interaction energy parameters between polymer network and solvent ???,and a size parameter,which is the molecular weight of the network between two cross-linking points M_c.The results show that this model can describe the swelling behavior of temperature and pH-sensitive random copolymer gels by using fewer model parameters.

Carboxymethyl starch hexanoate (CMSH) with high viscosity and thermal stability was prepared by esterification of carboxymethyl starch (CMS).The chemical structure and thermal stability were characterized by IR and TG.The relative hysteresis area, temperature sensitivity and factors affecting viscosity of CMSH, such as mass percentage of hexyl (MP_hexyl), concentration, shear rate and temperature, were studied using Brookfield R/S-CC Rheometer.The result indicates that temperature sensitivity, thermal stability and viscosity can be improved by introducing hexyls into CMS.Initial decomposition temperature(IDT)of CMSH increased from 260℃ to 300℃, the viscosity was also increased when compared with CMS because of the hydrophobic aggregation of hexyls, and the viscosity value reached 32000 mPa·s at MP_hexyl of 11.8%.However, the shear resistance and the relative hysteresis area can not be improved by introduction of hexyl group.

Ni/SiO₂ catalyst was prepared for CO methanation using SiO₂ treated by dielectric barrier discharge plasma before impregnation.Compared with the conventional Ni/SiO₂ catalyst without the treatment, the CO and H₂ conversions at 400℃ were both approximately 6% higher for the support-treated catalyst.After the high temperature reaction at 700℃ for 6 h, the support-treated catalyst was still more active than conventional Ni/SiO₂ catalyst.XRD,TEM and H₂-TPR results showed that the support-treated catalyst had smaller Ni particle size and stronger interaction between Ni and SiO₂, which confirmed that plasma treatment made SiO₂ more favorable for Ni dispersion.

After summarizing the newly developed micro-fluidized bed reaction analysis (MFBRA) and its existing applications, its application to the kinetics of isothermal gasification reaction between coal char and CO₂/steam were further extended.The resulting kinetic data were compared with the measurements in thermogravimetric analyzer (TGA).Under minimized limitations of heat and mass transfer, the activation energy of char gasification with CO₂ and steam in the kinetically controlled low temperature region was very close to that obtained from TGA, validating the reliability of MFBRA for the analysis of char gasification kinetics.Moreover, the temperature range of the kinetically controlled reaction region was found to be obviously wider in MFBRA than in TGA for both char-CO₂ and char-steam reactions.At higher temperatures with evident limitations of heat and mass transfer on the reaction kinetics, the estimated activation energy was obviously higher with MFBRA than that with TGA.All of these further demonstrated that the diffusion limitation in MFBRA was weaker than that in TGA for gasification of coal char.

Regeneration of deactivated Pd/AC catalyst was carried out in a dielectric barrier discharge (DBD) plasma reactor and activities of regenerated catalysts were assessed by catalytic ozonation reactions.The surface morphology,surface area and organic compounds were characterized by SEM,BET and TG respectively.In order to investigate regeneration mechanism of Pd/AC catalyst,concentration of O₃ and plasma emission spectra during DBD process were detected.The results showed that regeneration efficiency could be by 95% after 30 min treatment.Nitrobenzene degradation efficiency was 87% using ozonation reaction catalyzed by Pd/AC catalyst regenerated under the optimized condition.The regeneration efficiency with ozone solely was only 25.6%,indicating that radicals with strong oxidation ability produced in DBD process was main factor for Pd/AC catalyst regeneration.

High concentration of bilirubin may cause neurotoxicity, permanent brain damage, and even death in severe cases.It is difficult to remove bilirubin from serum by circulated adsorption, because bilirubin can be tightly bound with albumin as a complex in human serum.The albumin in the complex has a larger volume than that of bilirubin, which results in high steric hindrance of adsorption or displacement of bilirubin.In order to enhance serum bilirubin adsorption capacity, five kinds of amines and eight kinds of amino acids as specific ligands were immobilized on cellulose acetate (CA)/polyethyleneimine (PEI) membrane via the glutaraldehyde modification method.Experimental results indicated that although the primary amine contents of modified membranes were only one third of CA/PEI membrane, bilirubin adsorption capacities of four kinds of modified membranes increased by more than 100%. Moreover,the adsorption selectivity of the four modified membranes for bilirubin/human albumin pair was greater than that of CA/PEI membrane. Prolongation of the spacer and immobilization of specific ligand could be the cause of such results.Ligand composition had a significant influence on bilirubin adsorption capacity.The ligands containing hydrophobic and primary amino groups could enhance bilirubin adsorption capacity, and the ligands with carboxyl radicals could decrease bilirubin adsorption capacity of the modified membrane.Moreover, ligand density, ligand steric hindrance, and other factors could also influence bilirubin adsorption capacity.In the experiments, the ligands containing high steric hindrance groups, such as phenyl groups had a negative effect on bilirubin adsorption capacity of the modified membrane, and its bilirubin adsorption capacity could not be enhanced via increasing ligand density.However, bilirubin adsorption capacity of the membrane modified with low steric hindrance ligand, for example hexamethylene-diamine (3-HMD)-modified membrane, increased with increasing ligand density.

In this paper, a method for calculating emergys of output streams and inner streams of chemical process system was proposed for the optimal design of the systems.Based on a energy or mass flow diagram, the distributions of material flows and the energy distributing coefficient are determined, and then a tracking method was proposed to calculate the emergys for the complex system by estimating the distributing parameters of input emergy among the inner streams.The proposed method was applied to the emergy analysis of a corn fuel ethanol production process.

Steam power system should be designed with the objectives of economy and system operability to copy with some uncertain variations.A novel optimization design strategy considering both deterministic and uncertain variations was proposed,and a Mixed Integer Linear Programming (MILP) model was formulated.The deterministic variations of steam and power demands due to seasons or product solutions would cause the design to be a multi-period problem.The uncertain prices fluctuation of fuel and power were decomposed into discrete items in the modeling setting.As to each period, uncertain steam and power demands were also involved in the optimization objective and constraints in the form of discrete demands with corresponding weights.The proposed design strategy was used to design a steam power system in a petrochemical plant.Compared with the traditional strategy design result, the proposed design provided multi-period scheduling arrangements to meet uncertain demands under different conditions,saved the total cost and realized an economic and operational optimization design of a practical steam power system.

The opening behavior of two sealing faces of a dry gas seal (DGS) with various types of specified grooves is very important for startup, shut down, and operation of the DGS.Based on the theory of gas mixed lubrication, a dynamic opening model for a DGS was developed by considering the effects of gaseous slip flow and surface roughness.In the present paper, the critical dynamic sealing behavior, especially the opening characteristics of three types of DGSs were studied, including the spiral-groove DGS (S-DGS), the spiral groove and annular groove DGS (AS-DGS), and the goose groove DGS (GS-DGS).The gas film pressure distributions between two sealing faces of three types of DGSs under different operating conditions were numerically analyzed.A series of simulations were carried out to study the influences of annular neck length ratio, annular neck width ratio, balance ratio, spring pressure and sealed medium pressure on the critical opening rotational speed and hydrodynamic opening force ratio.Results showed that the critical opening rotational speed was directly determined by dynamic pressure effect of the specified face grooves.Dynamic opening characteristics were greatly affected by balance ratio and spring pressure, and slightly affected by annular neck length ratio.A comparison of the dynamic opening characteristics among the three types of DGSs was made under the same operating conditions.The results showed that the GS-DGS opened most quickly, the AS-DGS secondly, and the S-DGS most slowly during the startup process.

Indirect electrochemical synthesis of 1,4-naphthoquinone was studied by using Ce³⁺/Ce⁴⁺ as mediator.The influence factors related to the processes of liquid phase oxidation of naphthalene and electrochemical oxidation of Ce³⁺ were investigated, and indirect electrochemical synthesis of 1,4-naphthoquinone was also conducted.The experimental results showed that concentrations of H₂SO₄ and solution temperature had significant influence on oxidative ability and electrochemical reactivity of cerium ions.The highest yield of 1,4-naphthoquinone (85.8%) could be obtained during liquid phase oxidation in 1.0 mol·L^-1 H₂SO₄ at 70℃.The current efficiency of electrochemical oxidation of Ce³⁺ could reach up to 90.6% with current density of 50 mA·cm^-2 in 1.0 mol·L^-1 H₂SO₄ at 50℃.Excellent results were achieved during indirect electrochemical synthesis of 1,4-naphthoquinone.The tests were cycled for six times, and average yield of 1,4-naphthoquinone and current efficiency of electrochemical oxidation of Ce³⁺ were 85.7% and 87.8% respectively.These indicated that this technology could have a good prospect of commercialization.

The displacement behavior of enhanced green fluorescent protein (eGFP) on Q Sepharose HP was investigated using phytic acid sodium salt hydrate (PAS) as the displacer.The protein displacement in chromatographic column indicated that a stable displacement train of eGFP could be developed at different PAS concentrations, and subsequently a successful separation of eGFP was achieved.Furthermore, eGFP adsorption and displacement on the particle scale were also visualized by confocal laser scanning microscopy (CLSM) and further analyzed to elucidate their mechanism.CLSM images in protein adsorption exhibited that mass transfer of eGFP inside Q Sepharose HP was a complicated phenomenon controlled by both surface and pore diffusion.Moreover, CLSM images in the displacement process on the particle scale indicated that the displacement of eGFP by PAS not only depended on the affinity of the displacer but also was related to the kinetics of PAS binding.Finally, the trajectory of radial fluorescent distribution inside the adsorbent illustrated that eGFP displacement occurred firstly at the outmost layer of the adsorbent and a decrease in displacer concentration led to a drop of fluorescent fading rate.It was consistent with the results in displacement chromatography of eGFP.It was confirmed that CLSM provided an intuitive tool to visualize the intraparticle displacement of protein, and gained insight into the complexity of protein displacement at the particle scale.

Biological activities of released peptides from pancreatic hydrolysis of bovine casein depend on the molecular weight.Peptides with different molecular weights have different functions.In this paper, typical neural network was applied to simulate molecular weight distribution and get 3D plot of released peptides from pancreatic hydrolysis of casein.During the simulation, when hidden layer was 2 and hidden nodes were 30, R² was 0.9922.The result was good when back propagation (BP) artificial neural network (ANN) was used to predict molecular weight distribution of released peptides.The prediction result was further used to get 3D plot of molecular weight distribution of casein pancreatic hydrolysates.The best degree of hydrolysis could be chosen by this 3D plot, when the peptides with given molecular weights were required.

The conductivity of cathode and the activity of catalyst coated on cathode are critical to the electricity-generating capacity of AFBMFC.Carbon cloth cathode was loaded with a small amount of silver to investigate its influence for the conductivity of cathode.Then, four kinds of Pt/Co catalysts were prepared and coated to the cathode.The performance of AFBMFC was examined after the cathode was reformed.The results indicated that the performance of AFBMFC was improved remarkably when the carbon base layer was loaded with silver.With the addition of 0.7 mg Ag·cm^-2, the maximum output voltage and volumetric power density of AFBMFC increased to 154% and 330% of the original values respectively.PtCo catalysts annealed at 600℃ showed higher catalytic activity than that annealed at 950℃. The power generation of AFBMFC was much higher than those investigated by other researchers, although the dosage of Pt was reduced to half.

Chitosan-based monolithic carbon materials (CBMCMs) with three-dimensional macro-porous honeycomb structure have been prepared by coupling ice templating process with a low-temperature heat treatment one,of which the adsorption and regeneration performance for trace SO₂ in air were evaluated.It is found that formation of macro-porous structure can be tuned by varying the freezing time,and low temperature pyrolysis,such as 200℃,favors the retain of abundant surface nitrogen functional group in as-made CBMCMs.After ion-exchange treatment in ammonia solution,the adsorption capacity for trace SO₂ of the CBMCMs is greatly enhanced,as high as 57 mg·g^-1.The exhausted CBMCMs can be partially regenerated simply by air purge at room temperature.The unrecoverable part is due to the formation of ammonium salts from protonated amine group and sulfite and sulfate ions,as the product of irreversible adsorption.It is believed that after further optimization,the CBMCM materials reported here will be of potential in air cleaning for efficient removal of SO_x species,especially for cathode air desulfurization in proton exchange membrane fuel cells.

Titanium dioxide(TiO₂)materials are expected to play an important role in helping to solve many serious environmental and pollution challenges, because of their excellent performance in the fields of photocatalysis, biomaterials, electrochemistry and industrial catalysis.Among all the applications of TiO₂ materials, there is a common process which is the contact of water molecules with TiO₂ materials.Thus, the surface structure of TiO₂, especially micro-structure of water molecules on TiO₂ surface, plays a key role in the applications.Moreover, since the TiO₂ material with larger surface area performs better, preparation of TiO₂ materials with nanoporous structures has become a research direction.Hence, the behavior of water molecules confined in the nanopores of TiO₂ is one of hot topics.Literature and our previous research showed that water molecules strongly adsorbed on the TiO₂ surface, and the strong adsorption hindered the mobility of water molecules in the TiO₂ pores.In this work we intended to improve the mobility of water molecules confined in TiO₂ pores by molecular dynamics studies, and to explain the reasons for the increase of mobility.These results could help experimental researchers to understand and reschedule their experiments.By adjusting a number of simulation parameters, we proposed that the more reliable method was covering the surface of TiO₂ with a carbon layer.This method could greatly improve the mobility of water molecules in the TiO₂ pores without altering the original experimental condition.

TiO₂-B fibers were obtained by heat treatment of the precursor of tetratitanate (H₂Ti₄O₉· xH₂O), which was derived from potassium tetratitanate (K₂Ti₄O₉) via ion exchange.Structure characterization showed that TiO₂-B fibers sintered at 600℃ still maintained pure phase and high crystallinity.Lithium insertion performance indicated that the capacity performance of this TiO₂-B material sintered at 600℃ was up to 225 mA·h·g^-1, and was 50 mA·h·g^-1 (i.e.22.5%) higher than that of the anatase material with similar structure.The TiO₂-B fibers exhibited excellent rate performance mainly because the open structure of the TiO₂-B fibers led to fast lithium-ion diffusion coefficient of 1.92×10^-7 cm²·s^-1, which was nearly 8 times higher than that of anatase material.1 C stability test showed that the capacity of TiO₂-B fiber was 159 mA·h·g^-1 after 80 cycles, which was about 1.5 times higher than the capacity of anatase material (64 mA·h·g^-1).