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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

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Chinese Journal of Polymer Science 2024年第4期42卷 544-557页

作者： Chi Zhang Rong Liu Jing-Yuan Liu Wen-Wei Jiang Key Laboratory of Fine chemical engineering and Functional Materials School of Chemical EngineeringSichuan UniversityChengdu610065China

In the domain of high-performance engineering polymers, the enhancement of mechanical flexibility in poly(phenylene sulfide) (PPS) resins has long posed a significant challenge. A novel molecular structure, designated as PP-He-IS, wherein imide rings and an aliphatic hexylene chain are covalently incorporated into the PPS backbone to enhance its flexibility, is introduced in this study. Molecular dynamics (MD) simulations are employed to systematically explore the effects of diversifying the backbone chain structures by substituting phenyl units with alkyl chains of varying lengths, referred to as PP-A-IS where “A” signifies the distinct intermediary alkyl chain configurations. Computational analyses reveal a discernable decrement in the glass transition temperature (Tg) and elastic modulus, counterbalanced by an increment in yield strength as the alkyl chain length is extended. Notably, the PP-He-IS variant is shown to exhibit superior yield strength while simultaneously maintaining reduced elastic modulus and Tg values, positioning it as an advantageous candidate for flexible PPS applications. Mesoscopic analyses further indicate that structures such as PP-He-IS, PP-Pe-IS, and PP-Bu-IS manifest remarkable flexibility, attributable to the presence of freely rotatable carbon-carbon single bonds. Experimental validation confirms that a melting temperature of 504 K which is lower than that of conventional PPS, and lower crystallinity are exhibited by PP-He-IS, thereby affording enhanced processability without compromising inherent thermal stability. Novel insights into the strategic modification of PPS for mechanical flexibility are thus furnished by this study, which also accentuates the pivotal role played by molecular dynamics simulations in spearheading high-throughput investigations in polymer material modifications.

关键词： Molecular dynamics simulations Polyarylene Sulfide Main-chain modifications Flexibility Aliphatic hexylene chain

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MoS2 as a cocatalyst applied in advanced oxidation processes for enhancing degradation of organic pollutants: a review

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Tungsten 2024年第3期6卷 473-487页

作者： Ming-Hao Fan Cong-Hui Wang Xiang Yu Jun Ding Ao-Qi Xiao Yue Li Wei-Ya Huang School of Material Science and engineering Henan Polytechnic University School of chemical and Printing-Dyeing engineering Henan International Joint Laboratory of Rare Earth Composite Materials Henan University of Engineering School of Chemistry and chemical engineering Jiangxi University of Science and Technology department of chemical and Environmental engineering University of Cincinnati

Fenton technology,as a typical advanced oxidation processes（AOPs）,can generate reactive oxygen species（ROS） of strong oxidation capacity to degrade organic pollutants,which has attracted wide ***,it is accompanied by the slow Fe3+/Fe2+cycle rate,easy to generate iron sludge and so ***,it has been proven that the inorganic cocatalysts represented by MoS2can effectively solve the above ***,MoS2can accelerate the activation of peroxy mono sulfate（PMS） and peroxodisulfate（PDS） by Fe2+.In this paper,MoS2as the cocatalyst in H2O2+Fe2+,PMS+Fe2+and PDS+Fe2+were comprehensively ***,the cycling processes of Fe3+/Fe2+in different systems,the cocatalytic effect of MoS2by the exposed active sites,the ROS generation mechanism as well as the microscopic mechanism during the reaction were elaborated *** results indicate that the reductive active sites on the surface of MoS2can promote the regeneration of Fe2+through the cycle between Fe3+/Fe2+and Mo4+/Mo5+/Mo6+.Thus,ROS such as ·OH,SO4·-and1O2with strong oxidizing property can be produced to improve the degradation efficiency of organic *** last,the challenges and developments of MoS2cocatalysts in AOPs for practical applications were *** review contributes to a deeper understanding of the cocatalytic effect of two-dimensional metal sulfides in AOPs and facilitates their industrial application.

关键词： Cocatalyst Fenton reaction Degradation of organic pollutant Molybdenum disufide Reactive oxygen species

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CFD-DEM analysis of particle polydispersity on the performance of fluidised bed reactor during silane pyrolysis Author links open overlay panel

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Particuology 2024年第8期91卷 72-87页

作者： Akshayveer Vijay M.Shinde MS2Discovery Interdisciplinary Research Institute Wilfrid Laurier UniversityWaterlooOntarioN2L3C5Canada department of chemical engineering Indian Institute of Technology(BHU)Varanasi221005India

A CFD-DEM model is developed for chemical vapour deposition of silane in a fluidized bed reactor to investigate the effect of polydispersity on local phase dynamics,mass and heat transport,as well as the rate of Si *** gas-phase fines formation and heterogeneous deposition on the seed particle,as well as the scavenging effect for Si particle growth,are *** method is first validated against the experimentally measured Si deposition rate,percentage of fine production and minimum fluidisation ***,the properties,primarily particle intermixing,fluidisation behaviour and bubble dynamics along with the deposition process,are analyzed for several polydisperse beds under various operating *** effect of polydispersity of the bed on a fraction of the bubble size,dense phase expansion and interchange coefficient between various phases is thoroughly investigated to establish a correlation with reactor *** results show that broad-Gaussian particle size distribution(PSD)exhibits excellent improvement in fluidisation behaviour,resulting in a high deposition rate,and minimum formation of Si fines.

关键词： CFD-DEM method chemical vapour deposition(CVD) Particle size distribution Silicon Gas-solid fluidized bed

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Molecular-scale co-assembly membranes derived from keplerate cluster: carbonic anhydrase-mimicking nanocapsules for enhanced CO2/N2 separation

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Science China Chemistry 2024年第10期67卷 3271-3282页

作者： Wan-Lei Zhao Hongqiang Li Ruoxuan Zheng Yixin Yang Wei Chen Yu-Fei Song State Key Laboratory of chemical Resource engineering Beijing University of Chemical Technology Quzhou Institute for Innovation in Resource chemical engineering

The development of CO2separation membranes with high permeability and high selectivity,as well as ultra-thin selective layers,has always been ***,a molecular-scaled co-assembly strategy is employed to fabricate the Pebax-Mo132(Pebax=polyether-block-amide copolymer;Mo132=（NH4）42[Mo72ⅥMoⅤ60O372（CH3COO）30（H2O）72]) *** optimal selfstanding membrane,Pebax-Mo132-5%,shows a CO2permeability of～384 Barrer and an ultra-high ideal CO2/N2selectivity of～244,outperforming most membranes reported in the *** CO2permeability and ideal CO2/N2selectivity are increased by 70%and 367%,respectively,compared with the pristine Pebax membrane.A thin-film composite membrane prepared by spin-coating technique on a support membrane with gutter layers also exhibits a CO2permeance of 838 GPU and a CO2/N2selectivity of *** excellent performance can be attributed to the following reasons:（1） strong hydrogen bonding interactions between{Mo132}clusters and Pebax confer excellent interfacial compatibility to the mixed matrix membranes;（2）incorporation of hollow{Mo132}clusters into the Pebax molecular chain decreases the crystallinity of Pebax,and thereby accelerates the chain dynamics and increases the free volume of the membrane;（3） in situ diffuse reflectance infrared Fouriertransform spectroscopy demonstrates that the{Mo132}clusters can effectively catalyze the hydration reaction of CO2and promote the transport of CO2;（4） furthermore,the 0.35 nm pores of the crown ether-type{Mo9O9}allow the accurate size sieving of CO2（0.33 nm） and N2（0.36 nm） molecules.

关键词： polyoxometalates molecular-scale assembly CO2 capture mixed matrix membranes

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Coupled Cu doping and Z-scheme heterojunction for synergistically enhanced tetracycline photodegradation

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Nano Research 2024年第7期17卷 5937-5948页

作者： Huidong Shen Chunming Yang Song Hong Leiduan Hao Liang Xu Alex W.Robertson Zhenyu Sun Country State Key Laboratory of Organic-Inorganic Composites College of Chemical EngineeringBeijing University of Chemical TechnologyBeijing 100029China Shaanxi Key Laboratory of chemical Reaction engineering College of Chemistry and Chemical EngineeringYan’an UniversityYan’an 716000China department of Physics University of WarwickCoventry CV 47ALUK

Semiconductor-based photocatalysis by utilizing solar energy for sustainable organic pollutant elimination has been a promising tactic to alleviate environmental ***,the development of robust and efficient photocatalysts to degrade organic pollutants still faces major challenges because of insufficient charge *** we design and fabricate a heterojunction consisting of copper,carbon-modified TiO_(2),and sulfur-doped g-C_(3)N_(4)nanosheets(i.e.,S-C_(3)N_(4)/Cu/C-TiO_(2)).The heterostructure affords a remarkable synergistic photocatalysis for tetracycline hydrochloride degradation,achieving an 82.6%removal efficiency within 30 min under visible light irradiation,about 15.4 and 7.3 times higher than that of S-C_(3)N_(4)and C-TiO_(2),*** superior performance is attributed to the synergy between Cu doping and the Z-scheme heterojunction,which not only enhances the interfacial electric field effect,facilitating charge separation,but also boosts the redox *** charge carrier transfer between Cu/C-TiO_(2)and S-C_(3)N_(4)follows a Z-scheme,as verified by trapping experiments,electron spin-resonance spectroscopy,and density functional theory ***,the tetracycline hydrochloride degradation pathways are enunciated by liquid chromatograph mass spectrometry *** work provides an effective approach for constructing high-performance photocatalysts that have potential in environmental remediation.

关键词： photocatalysis Cu doping Z-scheme heterojunction electrons and holes separation tetracycline degradation

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Effectively improving the extreme-pressure capacity of a class of intercalated zirconium phosphate materials

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Science China(Technological Sciences) 2024年第3期67卷 753-764页

作者： NIU WenXing ZHAO XinRui YUAN Min HOU ZhiGuo LIU Lei XU Hong DONG JinXiang Shanxi Key Laboratory of chemical Product engineering Cllege of Chemical Engineering and TechnologyTaiyuan University of TechnologyTaiyuan 030024China School of chemical and Environmental engineering Pingdingshan UniversityPingdingshan 467000China

We studied different long-chain ammonium ions intercalated zirconium phosphate α-ZrP, methylamine intercalated ZrP(MAZrP), tetramethylammonium hydroxide intercalated ZrP(TMAH-ZrP), dodecyltrimethylammonium bromide intercalated ZrP(DTAB-ZrP), and stearyl trimethyl ammonium bromide intercalated ZrP(STAB-ZrP) as grease co-additives in combination with isobutylene sulfide(SIB). The grease with co-additives displayed excellent extreme-pressure and anti-wear ***, the combination of the longest chain ammonium ion intercalated zirconium phosphate, STAB-ZrP/SIB, had the best tribological properties. In comparison to α-ZrP, the advantage of STAB-ZrP was that it did not form a large area of the dense physical film like α-ZrP on the worn surface, but rather gave the SIB a chance to contact with the fresh metal surface to generate a chemical film. Therefore, the sub-micron physical film and nanoscale chemical film always exist side by side on the contact surface during the friction process. This intercalated α-ZrP/SIB additive has great potential for use in harsh operating conditions.

关键词： intercalatedα-ZrP/SIB physical film chemical film tribological properties

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CFD simulation and optimization of an industrial cement gas-solid air classifier

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Particuology 2024年第6期89卷 172-184页

作者： Mohamadreza Esmaeilpour Ali Mohebbi Vahab Ghalandari department of chemical engineering Faculty of EngineeringShahid Bahonar University of KermanKermanIran Kerman Momtazan Cement Company KermanIran

An air classifier is one of the main and effective devices in cement *** this study,a three-dimensional,steady and two-phase(solid-gas)computational fluid dynamics(CFD)simulation was performed to optimize the performance of this device in the Kerman Momtazan cement plant,*** the validation of CFD results,the air flow field and air path lines between fixed blades were checked carefully and the non-uniformity in velocity distribution and the formation of vortex flows between the blades close to particle inlets were *** study tried to improve the device efficiency by changing the method of entering particles into the device,resulting in a reduction in air classifier electrical energy consumption(from 41 to 35(kW h)/t)and an increase in production rate(from 203 to 214 t/h).Additionally,the study investigated the effects of other modifiable operating conditions like rotary cage rotation speed,pressure difference,and inlet air temperature on the particle size distribution and classifier *** results showed that increasing the cage rotation speed decreased the product rate and the product particles mean diameter while increasing pressure difference or increasing temperature increased the product rate and the product particles mean *** was concluded that these modifiable operating conditions can significantly affect the performance of the air classifier in the cement industry.

关键词： Cement air classifier Computational fluid dynamics Gas-solid two-phase flow Optimization Eulerian-Lagrangian method Efficiency

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Exploring the thermophysical properties of natural deep eutectic solvents for gas capture applications: a comprehensive review

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Green chemical engineering 2024年第3期5卷 307-338页

作者： Ahmad Al-Bodour Noor Alomari Alberto Guti errez Santiago Aparicio Mert Atilhan department of chemical and Paper engineering Western Michigan University department of Chemistry University of Burgos Faculty of Sciences

With the intensifying challenge of global warming driven largely by anthropogenic activities, effective greenhouse gas capture techniques are critical. This paper focuses on the role of deep eutectic solvents(DES) as promising agents for such capture at the source. We review the key DES-based methods for greenhouse gas capture, drawing conclusions from a thorough analysis of the existing literature. In particular, we examine the effect of DES structure on gas solubilities and explore the mechanism of gas solubility in DES through molecular simulation. We present a synthesis of state-of-the-art results in this area, assessing the potential of DES as an alternative to current industrial gas capture methods. Furthermore, we propose future research directions for the design of novel DES tailored to more specific applications.

关键词： Global warming Climate change Deep eutectic solvents Gas capture Gas separation

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Analysis of Differences in Electrochemical Performance Between Coin and Pouch Cells for Lithium-Ion Battery Applications

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Energy & Environmental Materials 2024年第3期7卷 59-63页

作者： Yeonguk Son Hyungyeon Cha Taeyong Lee Yujin Kim Adam Boies Jaephil Cho Michael De Volder department of engineering University of Cambridge17 Charles Babbage RoadCB30FSCambridge UK department of chemical engineering Changwon National UniversityChangwon Gyeongsangnam-do 51140Korea department of Energy engineering School of Energy and chemical engineering Ulsan National Institute of Science and Technology(UNIST) Ulsan 44919Korea

Small coin cell batteries are predominantly used for testing lithium-ion batteries(LIBs)in academia because they require small amounts of material and are easy to ***,insufficient attention is given to difference in cell performance that arises from the differences in format between coin cells used by academic researchers and pouch or cylindrical cells which are used in *** this article,we compare coin cells and pouch cells of different size with exactly the same electrode materials,electrolyte,and electrochemical *** show the battery impedance changes substantially depending on the cell format using techniques including Electrochemical Impedance Spectroscopy(EIS)and Galvanostatic Intermittent Titration Technique(GITT).Using full cell NCA-graphite LIBs,we demonstrate that this difference in impedance has important knock-on effects on the battery rate performance due to ohmic polarization and the battery life time due to Li metal plating on the *** hope this work will help researchers getting a better idea of how small coin cell formats impact the cell performance and help predicting improvements that can be achieved by implementing larger cell formats.

关键词： coin cell full cell lithium-ion batteries pouch cell

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Organic polymorphic crystals with multi-stimuli response:excellent mechanical elasticity,novel two-stage heterotropic photochromism and self-reversible acidichromism

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Science China Materials 2024年第9期67卷 2796-2806页

作者： Yutong Yao Ting Wang Hui Yu Zhicheng Jiang Wenbo Wu Hongtu Zhao Hongchang Wu Na Wang Xin Huang Hongxun Hao National engineering Research Center of Industrial Crystallization Technology School of Chemical Engineering and TechnologyTianjin UniversityTianjin300072China Collaborative Innovation Center of chemical Science and engineering(Tianjin) Tianjin300072China State Key Laboratory of chemical engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin300072China

Smart multi-stimuli responsive organic materials have become increasingly favored due to their advantages of high stability and easy *** this study,a cyanostilbene derivative((αZ)-2-chloro-α-[(4-methoxyphenyl)methylene]-5-pyridinehyde,TAR)was successfully synthesized,and its polymorphs(TAR-1 and TAR-2)exhibited multiple responsive behaviors under different stimulus ***-1 is supposed to have excellent mechanical properties,while TAR-2 shows fascinating heterotropic photochromism(green-cyan-yellow)under different intensities of ultraviolet(UV)irradiation,which has never been reported in previous *** investigation revealed that this was attributed to different degrees of[2+2]cycloaddition induced by UV *** addition,both polymorphs could be protonated during Trifluoroacetic acid fuming and deprotonate automatically after fuming,accompanied by the significant variation in ***,two scenarios were designed based on their unique stimuli-responsive properties,which proved their promising potential in fields of information security and anti-counterfeiting encryption.

关键词： elastic bending heterotropic photochromism self-reversible acidichromism

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