Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation

Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.

Coordination of distinctive pesticide adjuvants and atomization nozzles on droplet spectrum evolution for spatial drift reduction

Pesticide adjuvants,as crop protection products,have been widely used to reduce drift loss and improve utilization efficiency by regulating droplet spectrum.However,the coordinated regulation mechanisms of adjuvants and nozzles on droplet spectrum remain unclear.Here,we established the relationship between droplet spectrum evolution and liquid atomization by investigating the typical characteristics of droplet diameter distribution near the nozzle.Based on this,the regulation mechanisms of distinctive pesticide adjuvants on droplet spectrum were clarified,and the corresponding drift reduction performances were quantitively evaluated by wind tunnel experiments.It shows that the droplet diameter firstly shifts to the smaller due to the liquid sheet breakup and then prefers to increase caused by droplet interactions.Reducing the surface tension of sprayed liquid facilitates the uniform liquid breakup and increasing the viscosity inhibits the liquid deformation,which prolong the atomization process and effectively improve the droplet spectrum.As a result,the drift losses of flat-fan and hollow cone nozzles are reduced by about 50%after adding organosilicon and vegetable oil adjuvants.By contrast,the air induction nozzle shows a superior anti-drift ability,regardless of distinctive adjuvants.Our findings provide insights into rational adjuvant design and nozzle selection in the field application.

Technical Challenges and Progress in Fluidized Bed Chemical Vapor Deposition of Polysilicon

Various methods for production of polysilicon have been proposed for lowering the production cost andenergy consumption, and enhancing productivity, which are critical for industrial applications. The fluidized bed chemical vapor deposition （FBCVD） method is a most promising alternative to conventional ones, but the homogeneous reaction of silane in FBCVD results in unwanted formation of fines, which will affect the product qualityand output. There are some other problems, such as heating degeneration due to undesired polysilicon deposition on the walls of the reactor and the heater. This article mainly reviews the technological development on FBCVD of polycrystalline silicon and the research status for solving the above problems. It also identifies a number of challenges to tackle and principles should be followed in the design ofa FBCVD reactor.

Effect of Boundary Layers on Polycrystalline Silicon Chemical Vapor Deposition in a Trichlorosilane and Hydrogen System

This paper presents the numerical investigation of the effects of momentum, thermal and species boundary layers on the characteristics of polycrystalline silicon deposition by comparing the deposition rates in three chemical vapor deposition （CVD） reactors. A two-dimensional model for the gas flow, heat transfer, and mass transfer was coupled to the gas-phase reaction and surface reaction mechanism for the deposition of polycrystalline silicon from trichlorosilane （TCS）-hydrogen system. The model was verified by comparing the simulated growth rate with the experimental and numerical data in the open literature. Computed results in the reactors indicate that the deposition characteristics are closely related to the momentum, thermal and mass boundary layer thickness. To yield higher deposition rate, there should be higher concentration of TCS gas on the substrate, and there should also be thinner boundary layer of HCl gas so that HCl gas could be pushed away from the surface of the substrate immediately.

Method for Incorporation of Controllability in Heat Exchanger Network Synthesis by Integrating Mathematical Programming and Knowledge Engineering

A method for incorporation of controlling the heat exchanger networks with or without splits is proposed by integrating mathemati-cal programming and knowledge engineering. The simultaneous optimal mathematical model is established. This method can be practically used in the integration of large-scale heat exchanger networks, not only to synthesize automatically but also to satisfy the requirement of struc-tural controllability with more objective human intervention.

ZIF-Mediated Anchoring of Co species on N-doped Carbon Nanorods as an Efficient Cathode Catalyst for Zn-Air Batteries

Developing efficient oxygen reduction reaction(ORR)catalyst is essential for the practical application of Zn-air batteries(ZABs).In this contribution,we develop a novel zeolitic imidazolate framework(ZIF)-mediated strategy to anchor Co species on N-doped carbon nanorods for efficient ORR.Featuring ultrahigh N-doping(10.29 at.%),monodisperse Co nanocrystal decoration,and well-dispersed Co-N_(x)functionalization,the obtained Co-decorated N-doped carbon nanorods(Co@NCNR)exhibit a decent ORR performance comparable to commercial Pt/C in alkaline media.Aqueous ZABs have been assembled using Co@NCNR as the cathode catalyst.The assembled ZABs manifest high initial open-circuit voltage as well as high energy density.In addition,the Co@NCNR also demonstrates ideal ORR performance in quasi-solid-state ZABs.

Assessment of the Greenhouse Gas Footprint and Environmental Impact of CO_(2)and O_(2)in situ Uranium Leaching

Under the new development philosophy of carbon peaking and carbon neutrality,CO_(2)and O_(2)in situ leaching(ISL)has been identified as a promising technique for uranium mining in China,not only because it solves carbon dioxide utilization and sequestration,but it also alleviates the environmental burden.However,significant challenges exist in assessment of CO_(2)footprint and water-rock interactions,due to complex geochemical processes.Herein this study conducts a three-dimensional,multicomponent reactive transport model(RTM)of a field-scale CO_(2)and O_(2)ISL process at a typical sandstone-hosted uranium deposit in Songliao Basin,China.Numerical simulations are performed to provide new insight into quantitative interpretation of the greenhouse gas(CO_(2))footprint and environmental impact(SO_(4)^(2–))of the CO_(2)and O_(2)ISL,considering the potential chemical reaction network for uranium recovery at the field scale.RTM results demonstrate that the fate of the CO_(2)could be summarized as injected CO_(2)dissolution,dissolved CO_(2)mineralization and storage of CO_(2)as a gas phase during the CO_(2)and O_(2)ISL process.Furthermore,compared to acid ISL,CO_(2)and O_(2)ISL has a potentially smaller environmental footprint,with 20%of SO_(4)^(2–)concentration in the aquifer.The findings improve our fundamental understanding of carbon utilization in a long-term CO_(2)and O_(2)ISL system and provide important environmental implications when considering complex geochemical processes.

High-performance ZIF-8 membranes:preparation and their uranium adsorption performance

In this study,the ZIF-8 membrane(ZIF-8/PP-g-MAH)is prepared by in situ synthesis of ZIF-8 on irradiation-pretreated polymer substrates to improve the uranium adsorption performance and address the recycling problems of ZIF-8 powder.The effects of pH,contact time,and uranium concentration on the adsorption of ZIF-8/PP-g-MAH were investigated.Adsorption isotherm and kinetics analysis show that ZIF-8/PP-g-MAH has a high adsorption capacity of 478.5 mg/g,which is 1.26 times higher than that of ZIF-8,and a rapid adsorption equilibrium of 120 min,which is shortened to one-third of that required for ZIF-8(360 min).The adsorption process of ZIF-8/PP-g-MAH is consistent with that of the Langmuir isotherm and pseudo-second-order dynamic model.ZIF-8/PP-g-MAH also exhibits good selectivity for uranium in simulated seawater.The high adsorption performance of ZIF-8/PP-g-MAH is attributed to its membrane structure,which improves the utilization of coordination sites,including Zn-OH,C-N,and C=N.This study provides an efficient adsorption material for rapid uranium extraction,thus promoting the development of uranium extraction technologies.

Preparation and Characterization of Two-component Waterborne Polyurethane Comprised of Water-soluble Acrylic Resin and HDI Biuret

A two-component waterborne polyurethane(2K-WPU) was prepared by mixing water-soluble acrylic resin and hexamethylene diisocyanate biuret, and then diluted for phase inversion with water. Compared with water-soluble acrylic resin, the phase inversion of 2K-WPU occurs at lower water content. It is indicated by TEM that 2K-WPU parti-cles show a core-shell structure, in which HDI biuret is encapsulated by hydrophilic acrylic resin. 2K-WPU emulsion with HDI biuret has larger particle size and narrower distribution index, while for 2K-WPU emulsion with HDI iso-cyanurate, the latex not only has large particle size, but also has two-peak distribution. FTIR shows that the reaction be-tween HDI biuret and acrylic resin can complete in 12h. In addition, studies on effect of composition of acrylic resin on performance of 2K-WPU show that narrowing the polar difference between water-soluble acrylic resin and HDI biuret and improving the miscibility of two components are the key to prepare the transparent and high gloss films with high crosslinking density.

Ni/Al_2O_3 catalysts for CO methanation: Effect of Al_2O_3 supports calcined at different temperatures

The correlation between phase structures and surface acidity of Al2O3 supports calcined at different temperatures and the catalytic performance of Ni/Al2O3 catalysts in the production of synthetic natural gas(SNG) via CO methanation was systematically investigated. A series of 10 wt% NiO/Al2O3 catalysts were prepared by the conventional impregnation method, and the phase structures and surface acidity of Al2O3 supports were adjusted by calcining the commercial γ-Al2O3 at different temperatures(600–1200 C). CO methanation reaction was carried out in the temperature range of 300–600 C at different weight hourly space velocities(WHSV = 30000 and 120000 mL·g-1h-1) and pressures(0.1 and 3.0 MPa). It was found that high calcination temperature not only led to the growth in Ni particle size, but also weakened the interaction between Ni nanoparticles and Al2O3 supports due to the rapid decrease of the specific surface area and acidity of Al2O3 supports. Interestingly, Ni catalysts supported on Al2O3 calcined at 1200 C(Ni/Al2O3-1200) exhibited the best catalytic activity for CO methanation under different reaction conditions. Lifetime reaction tests also indicated that Ni/Al2O3-1200 was the most active and stable catalyst compared with the other three catalysts, whose supports were calcined at lower temperatures(600, 800 and 1000 C). These findings would therefore be helpful to develop Ni/Al2O3 methanation catalyst for SNG production.

Catalytic Activity of the Black Liquor and Calcium Mixture in CO2 Gasification of Fujian Anthracite

CO2 gasification of Fuijian high-metamorphous anthracite with black liquor （BL） and/or mixture of BL and calcium stuff （BL＋Ca） as catalyst was studied by using a thermogravimetry under 750-950℃ at ambient pressure. When the coal was impregnated with an appropriate quantity of Ca and BL mixture, the catalytic activity of CO2 gasification was enhanced obviously. With a loading of 8%Na-BL＋2%Ca, the carbon conversion of three coal samples tested reaches up to 92.9%-99.3% at 950℃ within 30min. The continuous formation of alkali surface compounds such as （[-COM], [-CO2M]） and the presence of exchanged Ca, such as calcium phenolate and calcium carboxylates （COO）2Ca, contribute to the increase in catalytic efficiency, and using BL＋Ca is more efficient than that adding BL only, The homogeneous model and shrinking-core model were applied to correlate the data of conversion with time and to estimate the reaction rate constants under different temperature. The corresponding reaction activation energy （Ea） and pre-exponential factor of three anthracites were estimated. It is found that Ea is in the range from 73.6 to 121.4kJ·mol^-1 in the case of BL＋Ca, and 74.3 to 104.2kJ·mol^-1 when only BL was used as the catalyst, both of which are much less than that from 143.5 to 181.4kJ·mol^-1 if no catalyst used. It is clearly demonstrated that both of BL＋Ca mixture and BL could be the source of cheap and effective catalyst for coal gasification.

Absorption of NO_x into Nitric Acid Solution in Rotating Packed Bed

Absorption of NOx into nitric acid solutions was studied in the presence of ozone by using a rotating packed bed(RPB) contactor.The influences of operating parameters,such as high gravity number,amount of ozone,gas velocity,liquid spray density and inlet concentration of NOx,on the removal efficiency of NOx were investigated,among which the high gravity number and ozone amount are more important.Ozone was introduced to oxidize HNO2 to HNO3 to prevent the decomposition of HNO2 in the liquid phase.The high gravity number presents the effective external force for enhancing the mass transfer of ozone from gas phase to liquid phase.Under the experimental condition,the removal efficiency of NOx is higher than 90%and the concentration of nitric acid product exceeds 45%.

Investigation on Steam Gasification of High-metamorphous Anthracite Using Mixed Black Liquor and Calcium Catalyst

The catalytic effects of single and mixed catalysts, i.e. single 3%Ca and 5%Na-BL（black liquor） catalysts and mixed 3%Ca＋5%Na-BL catalyst, on carbon conversion, gasification reaction rate constant and activation energy, relative amount of harmful pollutant like sulphur containing gases have been investigated by thermogravimetry in steam gasification under temperature 750℃ to 950℃ at ambient pressure for three high-metarnorphous anthracites （Longyan, Fenghai and Youxia coals in Fujian Province）. The mixed catalyst of 3%Ca＋5%Na-BL increases greatly the carbon conversion and gasification rate constant by accelerating the gasification reaction C＋H2O→CO＋H2 due to presence of alkali surfacecompounds [COM], [CO2M] and exchanged calcium phenolate and calcium carboxylate （-COO）2. By adding CaCO3 into BL catalyst in gasification, in addition to improving the catalyst function and enhancing the carbon conversion, the effective desulphurization is also achieved, but the better operating temperature should be below 900℃. The homogenous and shrinking core models can be successfully employed to correlate the relations between the conversion and the gasification .time .and to estimate the reaction rate constant, The reaction acUvaUon energy and pre-exponential factor are estimated and the activation energy for mixed catalyst is in a range of 98.72-166.92 kJ·mol^-1, much less than 177.50-196.46 kJ·mol^-1 for non-catalytic steam gasification for three experimental coals.

Synthesis and Catalytic Activity of Copper(Ⅱ) Resorcylic Acid Nanoparticles

Copper（ Ⅱ ） resercyiic acid（CuRes） nanoparticles were synthesized by using reactive precipitation method with resorcylic acid and blue copperas as the raw material in a rotating packed bed. The sample obtained was characterized by using X-ray diffraction（XRD）, transmission electron micrescopy（TEM）, Fourier transform infrared spectroscopy （FTIR）, thermo-gravimetric analyses （TG）, and element analysis. In addition, the catalytic activity of CuRes nanoparticles on the thermal decomposition of nitrocellulose-nitroglycerine（NC-NG） was also determined via DSC. The results show that the spherical nanoparticles with a diameter of 20 nm were obtained in ethanol solution. The peak temperature of the thermal decomposition of NC-NG-CuRes decreases by 3℃ compared with that of normal CuRes, and the decomposition enthalpy is increased by 735 J/g, and therefore, it is reasonable to assume that CuRes nanoparticles have a better catalytic activity.

Preparation, Characterization, and Formation Mechanism of Calcium Sulfate Hemihydrate Whiskers

Calcium sulfate hemihydrate whiskers were synthesized successfully via one-step hydrothermal crystallization method using phosphogypsum at 130 °C for 240 min with an initial slurry mass fraction of 2.5 wt%. The phase compositions, microstructures, thermal properties and molecular structures of asprepared samples were analyzed by XRD, ESEM, EDS, TG-DTA, and FT-IR. The influence of raw materials’ ball-milling time on the morphologies of whiskers was investigated. The effects of impurities on crystallization morphologies and length to diameter ratio(L/D) of calcium sulfate hemihydrate whiskers were studied. The results indicated that the calcium sulfate dihydrate crystalline could be translated directly into fibrous calcium sulfate hemihydrate whiskers. It was beneficial to form fine fiber structure when the ball-milling time of the raw material was 15 min. Aspect ratio of calcium sulfate hemihydrate whiskers decreased with increasing content of impurities. Moreover, the relative growth mechanism of whisker crystals via one-step hydrothermal crystallization method was discussed in detail.

Solubility of trans-1,2-Cyclohexanediol in Some Solvents

The solubility of trans-1,2-cyclohexanediol in water, methyl acetate, acetic ester, propyl acetate, butyl acetate, methyl acrylate, ethyl acrylate, 2-pentanone and acetoacetic ester was measured at temperatures ranging from about 300 K to 330 K, using a modification of the experimental technique of laser monitoring observation system. The solubilities were calculated by λh method, in which new parameters were introduced to express the activity coefficients of trans-1,2-cyclohexanediol, and determined from the experimental data. The new parameters provide good calculated results. The experimental data were also correlated with a simple model, and results were compared with present λh model.

Decomposition of acid dissolved titanium slag from Australia by sodium hydroxide

The kinetics of the decomposition of acid dissolved titanium slag with a sodium hydroxide system under atmospheric pressure was studied. The effect of reaction temperature, particle size and NaOH-to-slag mass ratio on titanium extraction was investigated. The results show that temperature and particle size have significant influence on titanium extraction. The experimental data of titanium extraction show that the shrinking core model with chemical reaction controlled process is most applicable for the decomposition of slag, with an apparent activation energy of 62.4 kJ.mol^-1. Approximately 85 wt.%-90 wt.% of the titanium can be extracted from the slag under the optimal conditions. In addition, the purity of titanium dioxide obtained in the product is up to 98.5 wt.%.

Adsorption Kinetics of Dibenzofuran in Activated Carbon Packed Bed

The adsorption of dibenzofuran （DBF） on three commercial granular activated carbons （GAC） was investigated to correlate the adsorption equilibrium and kinetics with the morphological characteristics of activated carbons. Breakthrough experiment was conducted to determine the isotherm and kinetics of dibenzofuran on the activated carbons. All-the experiment runs were performed in a fixed bed with a process temperature of 368 K. The effects of adsorbent morphological properties on the kinetics of the adsorption process were studied. The equilibrium data are found satisfactory fitted to the Langmuir isotherm. An intraparticle diffusion model based on the obtained Langmuir isotherm was＇developed for predicting the fixed bed adsorption of dibenzofuran. The result indicated that this model fit all the breakthrough curves well. The surface diffusion coefficients of dibenzofuran on the activated carbon are calculated, and a relationship with the microporosity is found. As it was expected, the dibenzofuran molecule finds more kinetic restrictions for the diffusion in those carbons with narrower pore diameter.

Effect of Relative Humidity on Catalytic Combustion of Toluene over Copper Based Catalysts with Different Supports

The copper based catalysts, CuO/T-Al2O3, CuO/y-Al2O3-cordierite （Cord） and CuO/Cord, were prepared by impregnation method. The catalytic activity of the catalysts was tested in absence and presence of water vapor,and the catalysts were characterized. Temperature program desorption （TPD） experiments or toluene and water on the catalysts were carried out. The influence of water vapor on the activity of the catalysts was discussed. Results showed that addition of the water vapor has a significant negative effect on the catalytic activity of the catalysts.The higher the concentration of the Water vapor in feed steam was, the lower the catalytic activity of the copper based catalysts became, which could be mainly ascribed to the competition of water molecules with toluene molecules for adsorption on the catalyst surfaces. TPD experiments showed that the strength of the interaction between water molecules and three catalysts followed the order： CuO/γ-Al2O3〉CuO/γ-Al2O3-Cord〉CuO/Cord. As a consequence of that, the degree of degradation in the catalytic activity of these three catalysts by the water vapor followed the order： CuO/γ-Al2O3〉CuO/y-Al2O3-Cord〉CuO/Cord. However, the negative effect of the water vapor was reversible.

Effects of PAA and PBTCA on CaCO_3 Scaling in Pool Boiling System

Formation of mineral scales on heat exchangers is a persistent and expensive problem. In the presentpaper, the calcium carbonate scale inhibition by two inhibitors, polyacrylic acid (PAA) and 2-phosphonobutane-1,2,4-tricarboxylic acid (PBTCA) has been studied in a pool boiling system. It is found that PBTCA has abetter inhibition effect than PAA under the identical conditions. X-ray diffraction(XRD) and Fourier transform-infrared(FTIR) analyses demonstrate that the content of vaterite increases as inhibition effects increase. Themetastable crystal forms of vaterite and aragonite are stabilized kinetically in the presence of inhibitors. Therelationship between the inhibition effect and the fractal dimension has also been investigated. The result showsthat the fractal dimension is higher in the presence of inhibitors. The better the inhibition effect, the higher thefractal dimension. The step morphology was observed by atomic force microscopy (AFM) images. It is shown thatthe step space on the calcium carbonate surface increases in the presence of inhibitors. Moreover, with the increaseof inhibition effect, both the step space and the fractal dimension increase. The step bunching is found on thecalcium carbonate by AFM. The better the inhibition effect of the inhibitor, the slower the step velocity in theunbunched location. As a result, the step space becomes wider in the presence of PBTCA than that in the presenceof PAA.