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

为多晶硅的生产的各种各样的方法为降低生产费用和精力消费被建议了，并且提高生产率，它为工业应用程序是批评的。使流体化的床化学药品蒸汽免职(FBCVD ) 方法是常规的，而是在在罚款的讨厌的形成的 FBCVD 结果的 silane 的同类的反应的一种很有希望的选择，它将影响产品质量和产量。有一些另外的问题，例如加热由于反应堆和加热器的墙上的不希望得到的多晶硅免职的退化。这篇文章主要为解决上述问题在多晶的硅和研究地位的 FBCVD 上考察工艺的发展。它也鉴别对处理和原则的很多挑战应该在一个 FBCVD 反应堆的设计被跟随。

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

这份报纸论述动量的效果的数字调查，热并且由在三化学蒸汽免职(CVD ) 比较免职率的多晶的硅免职的特征上的种类边界层反应堆。为煤气的流动，热转移，和集体转移的一个二维的模型从 trichlorosilane (TCS ) 为多晶的硅的免职被联合到煤气阶段的反应和表面反应机制氢系统。模型被在开的文学把模仿的生长率与试验性、数字的数据作比较验证。在反应堆的计算结果显示免职特征是仔细与动量有关，热、集体的边界层厚度。为了产出更高的免职，评价，应该有底层上的 TCS 气体的更高的集中，并且应该也有 HCl 气体的更薄的边界层以便 HCl 气体能立即从底层的表面被推开。

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.

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.

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.

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.

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%.

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

Fuijian high-metamorphous 的 CO2 气化被在周围的压力在 750 950 ° C 下面使用 thermogravimetry 白煤作为催化剂与黑白酒(BL ) 或 BL 和钙东西(BL+Ca ) 的混合学习。当煤与 Ca 和 BL 混合的适当数量被使妊娠时， CO2 气化的催化活动显然被提高。与一装载 8% Na-BL+2%Ca，测试的三件煤样品的碳变换到达多达 92.9%99.3% 在在 30min 以内的 950 ° C。碱表面混合物例如的连续形成([-COM],[-CO2M]) 和交换 Ca 的存在，例如钙，酚吃了并且钙羧化物(咕咕叫) 2Ca，在催化效率，和使用的 BL+Ca 贡献增加仅仅比那增加的 BL 更有效。同类的模型和精神病医生核心模型被使用相关有时间并且到估计的变换的数据在不同温度下面的反应率常数。相应反应激活精力(Ea ) 和三 anthracites 的 pre 指数的因素被估计。 Ea 在从 73.6 的范围到 121.4kJ · 摩尔，这被发现? 1 在 BL+Ca 的情况中，并且 74.3 到 104.2kJ · 摩尔? 1 当仅仅 BL 被用作催化剂时，哪个多不到那从 143.5 到 181.4kJ · 摩尔? 1 如果没有催化剂使用了。两 BL+Ca 混合和 BL 能是为煤气化的便宜、有效的催化剂的来源，这清楚地被表明。

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.

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

单个、混合的催化剂的催化效果，即单个 3%Ca 和 5%Na-BL (黑白酒)催化剂和混合 3%Ca+5%Na-BL 催化剂在碳变换上，气化反应率常数和激活精力，象包含气体的硫一样的有害污染物质的相对数量被 thermogravimetry 在温度 750 掳C 下面在蒸气气化调查了到 950 掳C 在为三 high-metamorphous anthracites (在福建省的 Longyan ， Fenghai 和 Youxia 煤)的周围的压力。3%Ca+5%Na-BL 的混合催化剂极大地由由于碱表面混合物的存在加速气化反应 C+H2O 鈫 ? CO+H2 增加碳变换和气化率常数[COM ] ，[CO2M ] 并且交换的钙 phenolate 和钙羧化物(鈥擟O O ) 2。由在气化增加 CaCO3 进 BL 催化剂，除了改进催化剂功能并且提高碳变换，有效 desulphurization 也被完成，但是更好操作的温度应该在 900 掳 C 下面。同质、缩小的核心模特儿能成功地被雇用到在变换和气化之间的关系预定并且评价估计反应的相互关联经常。反应激活精力和 pre 指数的因素被估计，为混合催化剂的激活精力在 98.72-166.92 kJ 路 m ol 的一个范围 ? 1，不到 177.50-196.46 kJ 路 m ol ? 1 为为三试验性的煤的非催化的蒸气气化。

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.

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

The copper based catalysts,CuO/γ-Al2O3,CuO/γ-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 of 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/γ-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.

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.

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.%.

Kinetics of the Mono-esterification Between Terephthalic Acid and 1,4-Butanediol

The chemical kinetics of the monoesterification between terephthalic acid(TPA)and 1,4-butanediol (BDO)catalyzed by a metallo-organic compound was studied using the initial rate method.The experiments were carried out in the temperature range of 463-483 K,and butylhydroxyoxo-stannane(BuSnOOH)and tetrabutyl titanate[Ti(OBu)4]were used as catalyst respectively.The initial rates of the reaction catalyzed by BuSnOOH or Ti(OBu)4 were measured at a series of initial concentrations of BDO(or TPA)with the concentration of TPA(or BDO)kept constant.The reaction orders of reagents were determined by the initial rate method.The results indicate that the reaction order for TPA is related with the species of catalyst and it is 2 and 0.7 for BuSnOOH and Ti(OBu)4 respectively.However,the order for BDO is the same 0.9 for the two catalysts.Furthermore,the effects of temperature and catalyst concentration are investigated,and the activation energies and the reaction rate constants for the two catalysts were determined.

Adsorption Kinetics of Dibenzofuran in Activated Carbon Packed Bed

三商业颗粒活性炭(粒状活性炭) 上的氧芴(DBF ) 的吸附被调查相关有活性炭的词法特征的吸附平衡和动力学。穿透实验被进行在活性炭上决定氧芴的等温线和动力学。所有实验跑与 368 K 的过程温度在一张固定床被执行。吸附物的效果吸附过程的动力学上的词法性质被学习。平衡数据被发现令人满意适合到兰米尔等温线。一个 intraparticle 模型为预言氧芴的固定床吸附基于获得的兰米尔等温线被开发。结果显示这个模型适合所有突破曲线很好。活性炭上的氧芴的表面扩散系数被计算，并且与微孔的一种关系被发现。当它被期望，氧芴分子与更狭窄的孔径在那些碳为散开发现更运动的限制。

Characterization of Tungsten-Based Catalyst Used for Selective Oxidation of Cyclopentene to Glutaraldehyde

包含钨的六角形的 mesoporous 硅石(W-HMS ) 支持了钨氧化物催化剂(WOx/W-HMS ) 与水的氢过氧化物为 cyclopentene 的选择氧化作好准备到 glutaraldehyde。X 光检查衍射(XRD ) 结果显示 WOx/W-HMS 催化剂的活跃阶段(钨氧化物) 的水晶形式依赖于装载的 W 和锻烧温度。X 光检查光电子光谱学(XPS ) 分析表明 W-HMS 支持的表面上的驱散的钨氧化物由 W (V) 和 W (VI ) 的混合物组成了。高度非结晶的 W 种类满足在，这被发现(5+) 氧化状态导致了高催化的活动。当装载的 W 直到 12% 时(由质量) 或催化剂先锋在 623 K 的温度被对待，催化活动在催化剂表面上由于 WO3 雏晶的存在和 W (V) 的氧化减少了到 W (VI ) 。而且， NH3-temperature-programmed-desorption (NH3-TPD ) 分析证明 W 在催化剂的酸味上装载和锻烧温度的效果与催化活动有关。为有 cyclopentene 的完全的变换的 glutaraldehyde 的 80.2% 的一种高选择在在反应的 14 h 以后在 573 K 锻烧的 8%WOx/W-HMS 催化剂上被获得。