Progress in Reaction Kinetics and Mechanism最新文献_第5页

Effects of metallic cobalt crystal phase on catalytic activity of cobalt catalysts supported on carbon nanotubes in Fischer–Tropsch synthesis 金属钴晶相对碳纳米管负载钴催化剂催化活性的影响

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-07-25 DOI: 10.1177/1468678319862438

A. N. Pour, M. Housaindokht

引用次数: 11

Reactivity and kinetic studies of benzofuran hydrodeoxygenation over a Ni2P-O/MCM-41 catalyst Ni2P-O/MCM-41催化剂上苯并呋喃加氢脱氧反应性及动力学研究

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-07-24 DOI: 10.1177/1468678319825909

Xueya Dai, Huaihui Song, Hualin Song, Jing Gong, Feng Li, Yanxiu Liu

引用次数: 2

Simulation of thermal reaction mechanism between energetic components of hydroxyl-terminated polybutadiene propellant based on quantum chemical calculation 基于量子化学计算的端羟基聚丁二烯推进剂含能组分热反应机理模拟

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-07-15 DOI: 10.1177/1468678319860989

Huang Weijia, Ming-Hua Chen, Zhen-Tao An, Li Zhang, Zhibao Jiang

{"title":"Simulation of thermal reaction mechanism between energetic components of hydroxyl-terminated polybutadiene propellant based on quantum chemical calculation","authors":"Huang Weijia, Ming-Hua Chen, Zhen-Tao An, Li Zhang, Zhibao Jiang","doi":"10.1177/1468678319860989","DOIUrl":"https://doi.org/10.1177/1468678319860989","url":null,"abstract":"In this article, hybrid functional B3LYP method is used to construct the reactant structure of energetic components in propellant at the bhandhlyp/6-31g(d) level, and to calculate the closed-shell layer of the system. At the bhandhlyp/6-31g(d) level, the energy difference (activation energy) between the transition state and the reactant was calculated and the reaction mechanism between energetic components was analyzed. It is found that the O30 atom of RDX first breaks off from the nitro group and is easier to break away from RDX and interact with the vertex atom Al1 of the Al13 cluster. With the further separation of O30, it also acts with Al11 until it completely breaks away from N26 atom. The activation energy of this reaction is 56.448 × 103 J mol−1. The oxygen dioxide atom in ammonium perchlorate is more likely to interact with the Al11 atom of the Al13 cluster. With the reaction proceeding, the O22 atom will not completely separate from the Cl19 atom. The activation energy of the reaction is 27.830 × 103 J mol−1.","PeriodicalId":20859,"journal":{"name":"Progress in Reaction Kinetics and Mechanism","volume":"62 1","pages":"324 - 335"},"PeriodicalIF":0.7,"publicationDate":"2019-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78149441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Kinetics, thermodynamics and mechanisms of phosphate sorption onto bottle gourd biomass modified by (3-chloro-2-hydroxypropyl) trimethylammonium chloride (3-氯-2-羟丙基)三甲基氯化铵改性葫芦生物质吸附磷酸盐的动力学、热力学及机理

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-07-04 DOI: 10.1177/1468678319858149

Dragana Marković-Nikolić, M. Cakic, G. Petković, G. Nikolić

{"title":"Kinetics, thermodynamics and mechanisms of phosphate sorption onto bottle gourd biomass modified by (3-chloro-2-hydroxypropyl) trimethylammonium chloride","authors":"Dragana Marković-Nikolić, M. Cakic, G. Petković, G. Nikolić","doi":"10.1177/1468678319858149","DOIUrl":"https://doi.org/10.1177/1468678319858149","url":null,"abstract":"The sorption kinetics and thermodynamic parameters of phosphate removal from aqueous solution using quaternary ammonium–modified bottle gourd biomass as a sorbent were studied in a batch reactor. The cationic sorbent, containing trimethylammonium and hydroxypropyl groups, was obtained through the chemical reactions of the lignocellulosic Lagenaria vulgaris shell with (3-chloro-2-hydroxypropyl)trimethylammonium chloride. Experimental data of phosphate sorption from aqueous solutions of different initial concentrations (5–140 mg P L−1) have been analysed by reaction kinetics and diffusion models. The characteristic rate constants calculated by linear and non-linear regression analyses of the experimental results are presented. The phosphate sorption reaches equilibrium in 20–30 min, depending on the initial phosphate concentration. The maximum sorption capacity of quaternary ammonium–modified bottle gourd (QABG) sorbent was 18 mg P g−1 at 20 oC. The sorption system is best described by a non-linear equation of the pseudo first-order model (R2 > 0.996). The Weber–Morris model indicated that the sorption process took place in three steps, whereby the intra-particle diffusion is not the only rate-controlling step. In addition, the effect of temperature (20 oC–50 oC) on sorption kinetics was also investigated. The various thermodynamic parameters suggest that phosphate sorption is favoured and is an exothermic process. The activation energy and the sticking probability confirmed that anion exchange is the dominant mechanism. These results provide valuable information for the potential use of agricultural residues in the treatment of wastewaters.","PeriodicalId":20859,"journal":{"name":"Progress in Reaction Kinetics and Mechanism","volume":"28 1","pages":"267 - 285"},"PeriodicalIF":0.7,"publicationDate":"2019-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77823208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 10

Bi24Br10+xAg x O31 nanostructure, a new reusable photocatalyst for efficient removal of Acid Blue 92 from model wastewaters under visible light Bi24Br10+xAg x O31纳米结构，一种新型可重复使用光催化剂，可在可见光下有效去除模型废水中的酸性蓝92

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-07-03 DOI: 10.1177/1468678319860023

M. Padervand, E. Jalilian

{"title":"Bi24Br10+xAg x O31 nanostructure, a new reusable photocatalyst for efficient removal of Acid Blue 92 from model wastewaters under visible light","authors":"M. Padervand, E. Jalilian","doi":"10.1177/1468678319860023","DOIUrl":"https://doi.org/10.1177/1468678319860023","url":null,"abstract":"Bi24Br10+xAg x O31 nanosheets were prepared by a facile single-step co-precipitation method in the presence of 1-butyl-3-methylimidazolium bromide ionic liquid as the bromide source and template agent. The products were well characterized by X-ray powder diffraction, scanning electron microscopy, energy-dispersive X-ray analysis, diffuse reflectance spectroscopy, nitrogen adsorption–desorption isotherms using Brunauer–Emmett–Teller analysis, Fourier transform infrared spectroscopy and transmission electron microscopy. The X-ray powder diffraction pattern confirmed the presence of both Bi24O31Br10 and AgBr crystalline phases in the structure. In addition, the scanning electron microscopy micrographs and transmission electron microscopy image indicated that the sample had sheet-like morphology and the thickness of the sheets was below 100 nm. According to the photocatalytic experiments, the product was exceptionally efficient for the degradation of Acid Blue 92 solutions under visible light. Also, the results of recycling experiments indicated the high capacity of the prepared nanosheets to effect repeated treatment of the wastewater solution, which is of great importance in being introduced as a catalyst in practical applications.","PeriodicalId":20859,"journal":{"name":"Progress in Reaction Kinetics and Mechanism","volume":"2 1","pages":"257 - 266"},"PeriodicalIF":0.7,"publicationDate":"2019-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72872639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Kinetics and mechanism of formation of the complex [Ru(CN)5INH]3− through the ligand substitution reaction between the aquapentacyanoruthenate(II) anion and isoniazid 异烟肼与五氰酸盐阴离子取代络合物[Ru(CN)5INH]3−的动力学及形成机理

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-06-26 DOI: 10.1177/1468678319825737

Rupali Yadav, R. Naik

{"title":"Kinetics and mechanism of formation of the complex [Ru(CN)5INH]3− through the ligand substitution reaction between the aquapentacyanoruthenate(II) anion and isoniazid","authors":"Rupali Yadav, R. Naik","doi":"10.1177/1468678319825737","DOIUrl":"https://doi.org/10.1177/1468678319825737","url":null,"abstract":"The formation kinetics of the complex, [Ru(CN)5INH]3−, formed through the ligand substitution reaction between isoniazid (INH) and aquapentacyanoruthenate(II) ([Ru(CN)5H2O]3−), have been investigated, under pseudo first-order conditions, as a function of concentrations of [INH] and [Ru(CN)5H2O]3−, ionic strength and temperature at pH = 4.0 ± 0.02 in 0.2 M NaClO4 spectrophotometrically at 502 nm (λmax of intense yellow colour product [Ru(CN)5INH]3−) corresponding to metal-to-ligand charge-transfer transitions, in aqueous medium. The pseudo first-order condition was maintained by taking at least 10% excess of [INH] over [Ru(CN)5H2O]3−. The stoichiometry of the reaction product was found to be 1:1 which was further supported and characterized using elemental analysis, infrared, nuclear magnetic resonance and mass spectrometric techniques. Thermodynamic and kinetic parameters have also been computed, using the Eyring equation, and the values of ΔH≠, Ea, ΔG≠ and ΔS≠ were found to be 47.3 kJ mol−1, 49.8 kJ mol−1, −8.62 kJ mol−1 and 187.6 J K−1mol−1, respectively. The reaction was found to obey first-order kinetics with respect to [INH]. It exhibited a negative salt effect on the rate upon variation of ionic strength of the medium. A tentative mechanistic scheme was proposed on the basis of experimental findings.","PeriodicalId":20859,"journal":{"name":"Progress in Reaction Kinetics and Mechanism","volume":"69 1","pages":"244 - 256"},"PeriodicalIF":0.7,"publicationDate":"2019-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90444474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Does the single-walled carbon nanotube affect the rate constant of binding of biotin to streptavidin? Molecular dynamics simulation perspective 单壁碳纳米管是否影响生物素与链亲和素结合的速率常数?分子动力学模拟视角

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-06-18 DOI: 10.1177/1468678319825710

O. Soltani, M. Bozorgmehr, M. Momen-Heravi

{"title":"Does the single-walled carbon nanotube affect the rate constant of binding of biotin to streptavidin? Molecular dynamics simulation perspective","authors":"O. Soltani, M. Bozorgmehr, M. Momen-Heravi","doi":"10.1177/1468678319825710","DOIUrl":"https://doi.org/10.1177/1468678319825710","url":null,"abstract":"The interaction of biotin and streptavidin in the presence and absence of a carbon nanotube was studied by molecular dynamics simulation. With respect to the Arrhenius dependence of the rate constants with temperature, those of streptavidin–biotin complex formation ( k 1 ) and streptavidin–biotin complex dissociation ( k − 1 ) were calculated from molecular dynamics simulation trajectories. Nanotube has reduced the amount of and k1 and k1. However, the biotin position in streptavidin does not change much. The results obtained from MMPBSA calculations show that the contribution of the van der Waals forces to both systems (in the absence and presence of the nanotube) was greater than that of electrostatic forces. The presence of the nanotube also led to the reduction of van der Waals and electrostatic forces in the interaction of biotin with streptavidin. However, this reduction was greater for electrostatic forces. In the absence of a nanotube, there are four hydrogen bonds between streptavidin and biotin, which are related to the residues Ser27, Tyr43, Ser45 and Ser88. In the presence of the nanotube, the hydrogen bonding of biotin with Ser45 is removed.","PeriodicalId":20859,"journal":{"name":"Progress in Reaction Kinetics and Mechanism","volume":"96 1","pages":"234 - 243"},"PeriodicalIF":0.7,"publicationDate":"2019-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81285331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study on syngas methanation mechanism over Ni4/MCM-41 catalyst based on density functional theory 基于密度泛函理论的Ni4/MCM-41催化剂合成气甲烷化机理研究

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-06-10 DOI: 10.1177/1468678319854871

Jiaying Zhang

引用次数: 1

Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents 极性质子溶剂催化苯并咪唑酮和苯并咪唑硫酮互变异构过程中的质子转移

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-05-27 DOI: 10.1177/1468678319825740

Hasnia Abdeldjebar, Y. Belmiloud, Wassila Djitli, Sofiene Achour, M. Brahimi, B. Tangour

{"title":"Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents","authors":"Hasnia Abdeldjebar, Y. Belmiloud, Wassila Djitli, Sofiene Achour, M. Brahimi, B. Tangour","doi":"10.1177/1468678319825740","DOIUrl":"https://doi.org/10.1177/1468678319825740","url":null,"abstract":"The tautomeric equilibrium of benzimidazolone and benzimidazolthione have been studied by the density functional theory method using the CAM-B3LYP functional together with the 6-311G(d,p) basis set. Two separate mechanisms have been investigated: a direct intramolecular transfer using the polarizable continuum model and an indirect proton transfer assisted by a molecule of solvent (C6H12, H2O, CH3OH, and H2O2). In both cases, the results obtained indicate that ketone and thione are the most stable forms. However, the enhanced height of the activation barrier for the four-center mechanisms describing the tautomerism reaction as a direct intramolecular transfer implicates a relatively disadvantaged process. The participation of a polar protic solvent molecule allows the lowering of the activation energy barrier. Potential energy profiles of keto-enol and thio-enol tautomerism assisted by methanol and water are very different. The former one describes a concerted mechanism but the latter does not because it is associated with asynchronous processes that take place during the thio-enol tautomerism.","PeriodicalId":20859,"journal":{"name":"Progress in Reaction Kinetics and Mechanism","volume":"24 1","pages":"143 - 156"},"PeriodicalIF":0.7,"publicationDate":"2019-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89312481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Aquation reaction of iminodiacetate complex of oxidovanadium(IV) with 2,2’-bipyridine induced by Fe(III) ions: Kinetic studies 铁离子诱导氧化钒(IV)与2,2′-联吡啶的亚氨基二乙酸配合物的水化反应动力学研究

IF 0.7 4区化学

Progress in Reaction Kinetics and Mechanism Pub Date : 2019-05-21 DOI: 10.1177/1468678319850496

Joanna Drzeżdżon, Agnieszka Piotrowska-Kirschling, L. Chmurzyński, D. Jacewicz

引用次数: 0