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Evaluation and application of kinetic models for Cu-catalyzed acetylene hydrochlorination

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Chinese Journal of chemical Engineering 2024年第8期72卷 209-219页

作者： Tianxiao Huang Binhang Yan department of {1. Engineering Tsinghua UniversityBeijing 100084China

The development of environmentally friendly catalysts has become a top priority for acetylene ***,difficulties remain in systematic studies on the applicability of kinetic models for the industrialization of Cu-based ***,a strategy involving reactor modeling,parameter estimation,and model testing is developed to evaluate the predictive ability of kinetic *** order to search for reliable and widely applicable reaction kinetic models for Cu-based catalysts,a case study is *** possible kinetic models derived from the power law,adsorption mechanism,and reaction path are sifted through collecting and testing activity data from tens of Cu-based *** optimum applicable ranges of these kinetic models are *** to the comparative analysis on their applications in various industrial scenarios,this research suggests that kinetic models derived from reaction path exhibits the best extrapolation ability and has the greatest potential for application in the scale-up design of reactors.

关键词： Acetylene hydrochlorination Cu-based catalysts Reaction kinetics Model Reactors

Controlling reversible complexation-mediated polymerization(RCMP)via deep eutectic solvents:fast kinetics,narrow molecular weight distribution and mechanistic insights

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Science China Chemistry 2024年第8期67卷 2728-2736页

作者： Xin Fu Zhen Lu Shen Li Zheng-Hong Luo Lin-Xi Hou department of Materials-Oriented {1. Engineering College of Chemical EngineeringFuzhou UniversityFuzhou 350116China department of {1. Engineering School of Chemistry and Chemical EngineeringState Key Laboratory of Metal Matrix CompositesShanghai Jiao Tong UniversityShanghai 200030China chemical Engineering Zhicheng College of Fuzhou UniversityFuzhou 350116China Qingyuan Innovation Laboratory Quanzhou 362801China

The exploitation of new green polymerization avenues for the effective synthesis of polymers by reversible-deactivation radical polymerization plays a critical role in pursuing the development of polymeric *** this work,serials of deep eutectic solvents(DES)with intermolecular-hydrogen-bonding interaction were constructed as catalysts and medium for actuating reversible complexation-mediated polymerization(RCMP)for the first time,yielding methacrylate polymers with high monomer conversion and narrow dispersion molecular weight in both water and oil *** mechanism and elementary reaction of RCMP were explored deeply,revealing that the complexation of initiator with DES to generate radicals was a ratecontrolling step and intermolecular-hydrogen-bond was primary factor to influence polymerization ***,the insights of density functional theory calculations revealed that negative electrostatic potential ensured nucleophilic *** investigation demonstrated the considerable potential of DES for RCMP,which is anticipated for other polymerization applications as a novel medium mode.

关键词： deep eutectic solvent reversible complexation-mediated polymerization intermolecular hydrogen bonding density functional theory elementary reaction steps

Research progress on simulation of multiscale mass transfer processes in gas-solid system by computational mass transfer

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Particuology 2024年第7期90卷 478-492页

作者： Xu Li Yaohui Wang Leifu Li Runye Zhang Hailun Ren Wenbin Li Zhongli Tang Donghui Zhang The Research Center of chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China The department of {1. Engineering Tianjin Renai CollegeTianjin 301636China Collaborative Innovation Center of chemical Science and Engineering(Tianjin) School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China

Particle-fluid system is one of the most popular systems in chemical *** to complex interface structure and high-velocity turbulence,the momentum and mass transfer exhibit nonlinear characteristics,which pose a great challenge for further study and *** solve this problem,computational mass transfer(CMT)emerged and has been proved to be effective in deeply exploring the mass transfer behavior of particle-fluid ***,this paper reviews recent gas-solid numerical studies of turbulence issues from empirical to theoretical,then discusses interphase mass transfer rate models and the interfacial interaction ***,the present study particularly reviews researches on mass transfer process of fixed and fluidized regime by CMT,providing reliable analysis of turbulent anisotropy diffusivity as well as multiscale structure and presenting theoretical instruction for the industrial optimization of mass transfer processes in chemical engineering.

关键词： Fixed bed Fluidized bed Computational mass transfer Turbulent mass diffusion Multiscale Anisotropy

Heterogeneous crystallization of Chlorzoxazone for modulating the physicochemical properties of crystals Author links open overlay panel

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Particuology 2024年第8期91卷 249-259页

作者： Dhayananth Natarajan Kalaichelvi Ponnusamy Radhakrishnan Thota Karunakaran department of {1. Engineering National Institute of TechnologyTiruchirappalli620015TamilnaduIndia

The polymer on modulating the crystal's habit is an evolving research in pharmaceutical *** study demonstrates the crystal habit modification of chlorzoxazone(CHZ)by heterogeneous crystallization(HC)in the binary solvent acetonitrile-ethanol(A-E(1.1.)in the presence of polyvinylpyrrolidine(PVP)at concentrations of 0.50,0.75,and 1.00 wt%.The A-E(1.1.and PVP in HC experiments influenced to change the shape of crystals from needle to plate shape and reduced the crystal size producing a lower aspect ratio(in the range of 1.5-2.3).In the presence of PVP,the CHZ size distribution is 65-78μm which tends to enhance the powder flow-ability of CHZ crystals and as the PVP concentration increases,the nucleation rate *** solubility of size-reduced CHZ crystals at different pH is found to be improved by 1.2-1.4 ***,HC is deemed effective in modifying the physicochemical attributes of CHZ.

关键词： Chlorzoxazone Polyvinylpyrrolidine Heterogeneous crystallization Crystal habit modification Aspect ratio

Indispensable gutter layers in thin-film composite membranes for carbon capture

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Green Energy & Environment 2024年第8期9卷 1220-1238页

作者： Gengyi Zhang Haiqing Lin department of {1. and Biological Engineering University at Buffalo The State University at New York

Industrial thin-film composite(TFC) membranes achieve superior gas separation properties from high-performance selective layer materials,while the success of membrane technology relies on high-performance gutter layers to achieve production scalability and low-cost manufacturing. However, the current literature predominantly focuses on the design of polymer architectures to obtain high permeability and selectivity, while the art of fabricating gutter layers is usually safeguarded by industrial manufacturers and appears lackluster to academic researchers. This is the first report aiming to provide a comprehensive and critical review of state-of-the-art gutter layer materials and their design and modification to enable TFC membranes with superior separation performance. We first elucidate the importance of the gutter layer on membrane performance through modeling and experimental results. Then various gutter layer materials used to obtain high-performance composite membranes are critically reviewed, and the strategies to improve their compatibility with the selective layer are highlighted, such as oxygen plasma treatment, polydopamine deposition, and surface grafting. Finally, we present the opportunities of the gutter layer design for practical applications.

关键词： Thin-film composite membranes Gutter layer Gas separation Carbon capture

Mo_(2)B_(2)O_(2)MBene for Efficient Electrochemical CO Reduction to C_(2)chemicals:Computational Exploration

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Energy & Environmental Materials 2024年第6期7卷 342-350页

作者： Bikun Zhang Jianwen Jiang department of {1. and Biomolecular Engineering National University of SingaporeSingapore 117576Singapore

Emerging as a new class of two-dimensional materials with atomically thin layers,MBenes have great potential for many important applications such as energy storage and *** mitigating carbon footprint,there has been increasing interest in CO_(2)/CO conversion on MBenes,but mostly focused on C_(1.products.C^(2+)chemicals generally possess higher energy densities and wider applications than C_(1.***,C–C coupling is technically challenging because of high energy requirement and currently few catalysts are suited for this ***,we explore electrochemical CO reduction reaction to C_(2)chemicals on Mo_(2)B_(2)O_(2)MBene via density-functional theory ***,the most favorable CO–COH coupling is revealed to be a spontaneous and barrierless process,making Mo_(2)B_(2)O_(2)an efficient catalyst for C–C *** C_(1.and C_(2)chemicals,ethanol is predicted to be the primary ***,by charge and bond analysis,it is unraveled that there exist significantly more unbonded electrons in the C atom of intermediate*COH than other C_(1.intermediates,which is responsible for the facile C–C *** an atomic scale,this work provides microscopic insight into C–C coupling process and suggests Mo_(2)B_(2)O_(2)a promising catalyst for electrochemical CO reduction to C_(2)chemicals.

关键词： C_(2)chemicals C-C coupling density-functional theory MBene Mo2B2O2

Piezoelectric-enhanced n-TiO2/BaTiO3/p-TiO2 heterojunction for highly efficient photoelectrocatalysis

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Green Energy & Environment 2024年第9期9卷 1466-1476页

作者： Minhua Ai Zihang Peng Xidi Li Faryal Idrees Xiangwen Zhang Ji-Jun Zou Lun Pan Key Laboratory for Green chemical Technology of the Ministry of Education School of Chemical Engineering and Technology Tianjin University Collaborative Innovative Center of chemical Science and Engineering (Tianjin) Haihe Laboratory of Sustainable chemical Transformations department of Physics University of the Punjab Quaid-e-Azam Campus

Charge separation is critical for achieving efficient solar-to-hydrogen conversion,whereas piezoelectric-enhanced photoelectrochemical（PEC） systems can effectively modulate band bending and charge ***,we design an n-Ti O2/Ba Ti O3/p-Ti O2（TBTm） heterojunction in which the piezoelectric Ba Ti O3layer is sandwiched between n-Ti O2and p-Ti *** built-in electric field of TBTm can provide a strong driving force to accelerate carrier separation and prolong carrier ***,the TBT3 achieves a prominent photocurrent density,as high as 2.1. m A cm-2at 1.23 V versus reversible hydrogen electrode （RHE）,which is 2.4-and 1.5-times higher than Ti O2and Ti O2–Ba Ti O3heterojunction,*** by mechanical deformation,the induced dipole polarization can further regulate built-in electric fields,and the piezoelectric photocurrent density of TBT3-800 is 2.84 times higher than Ti O2at 1.23 V *** due to the construction of *** work provides a piezoelectric polarization strategy for modulating the built-in electric field of heterojunction for PEC system.

关键词： Photoelectrochemical Piezoelectric polarization Heterojunction Charge separation

MnO_(2)-coated nanodiamond-driven photodynamic therapy for enhanced antitumor effect by addressing hypoxia and glutathione depletion

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Particuology 2024年第9期92卷 305-315页

作者： Jicheng Cui Dongmei Zhang Hui Qiao Zeyu Yan Wenxia Zhang Yingqi Li Key Laboratory of chemical {1. and Molecular Engineering of Ministry of Education Institute of Molecular ScienceShanxi UniversityTaiyuan030006China Taiyuan Central Hospital Taiyuan030009China School of Chemistry and chemical Engineering Shanxi UniversityTaiyuan030006China

The generation of reactive oxygen species(ROS)at the tumor site to induce destruction is emerging as a novel strategy for cancer treatment,which involves photodynamic therapy(PDT).Nevertheless,tumors typically create a hypoxic environment and are equipped with an endogenous antioxidant defense system that could potentially impede the efficiency of the therapeutic *** overcome these drawbacks,herein,a tumor microenvironment-responsive the ND-PAA-CD-Ce6@MnO_(2)(NPCC@M)delivery system was fabricated by disulfide bond coupling chlorin e6(Ce6)to nanodiamond(ND)and further wrapped by MnO_(2)nanosheets to facilitate *** use of disulfide bond not only stabilizes Ce6 in the blood circulation to prevent premature leakage,but also destroys the antioxidant barrier of overexpressed glutathione(GSH)in tumor ***,the outer MnO_(2)was rapidly degraded by the endogenous hydrogen peroxide(H_(2)O_(2))in the acidic pH and GSH within the tumor cells,which leads to an abundance of O_(2)and while increases the level of 1._(2)under laser *** results eventually broke the redox homeostasis and attenuate hypoxia,thereby inducing apoptosis and necrosis of tumor *** in vitro and in vivo biological effect has revealed a good biosafety profile and a high tumor suppression *** a novel ND-based system with tumor microenvironment-modulating capability to elevate oxygen content and promote GSH consumption in tumor cells opens new opportunities for enhanced ROS treatment paradigms.

关键词： Nanodiamond Photodynamic Chlorin e6 MnO_(2) Tumor suppression

A comparative study for petroleum removal capacities of the bacterial consortia entrapped in sodium alginate,sodium alginate/poly(vinyl alcohol),and bushnell haas agar

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Petroleum Science 2024年第1期21卷 705-715页

作者： Sezen Bilen Ozyurek department of {1.(Biotechnology) Faculty of ScienceHacettepe UniversityAnkaraBeytepe06800Turkey

The purpose of this study was to identify and compare the degradation efficiencies of free and entrapped bacterial consortia(Staphylococcus capitis CP053957.1.and Achromobacter marplatensis MT07861..1.to different polymers such as Sodium Alginate(SA),Sodium Alginate/Poly(Vinyl Alcohol)(SA/PVA),and Bushnell Haas Agar(BHA).In addition to SA and SA/PVA,which are cost-effective,non-toxic and have different functional groups,BHA,which is frequently encountered in laboratory-scale studies but has not been used as an entrapment material until *** on these,the polymers with different surface morphologies and chemical compositions were analyzed by SEM and *** the petroleum removal efficiency was higher with the entrapped bacterial consortia than with the free one,BHA-entrapped bacterial consortium enhanced the petroleum removal more than SA and SA/***,the degradation rate of bacterial consortia entrapped with BHA was 2.039 day^(-1.,SA/PVA was 1.560,SA was 0.993,the half-life period of BHA-entrapped bacterial consortia is quite low(t_(1.2)=0.339)compared with SA(t_(1.2)=0.444)and SA/PVA(t_(1.2)=0.697).The effects of the four main factors such as:amount of BHA(0.5,1.1.5,2,2.5,3 g),disc size(4,5,6,7,8 mm),inoculum concentration(1.2.5,5,7.5,1. mL),and incubation period on petroleum removal were also *** maximum petroleum removal(94.5%)was obtained at≥2.5 mL of bacterial consortium entrapped in 2 g BHA with a 7 mm disc size at 1.8 h and the results were also confirmed by statistical *** a decrease was observed during the reuse of bacterial consortium entrapped in BHA,the petroleum removal was still above 50%at 1.th *** on GC-MS analysis,the removal capacity of BHA-entrapped consortium was over 90%for short-chain n-alkanes and 80%for medium-chain ***,the obtained data are expected to provide a potential guideline in cleaning up the large-scale oil pollution in the *** there has been no similar stud

关键词： Entrapment of bacterial consortia Petroleum RemovalBushnell Haas agar Sodium alginate Sodium alginate/poly(vinyl alcohol)