Chemical Physics最新文献_第10页

Structural, optical, and detailed photoluminescence characterization of solvothermal synthesized V2O5, ZrO2, and ZrV2O7 nanoparticles 溶热合成 V2O5、ZrO2 和 ZrV2O7 纳米粒子的结构、光学和详细光致发光表征

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-15 DOI: 10.1016/j.chemphys.2024.112413

Abdelmounaim Chetoui , Ilyas Belkhettab , Youcef Messai , Aicha Ziouche , Meftah Tablaoui

{"title":"Structural, optical, and detailed photoluminescence characterization of solvothermal synthesized V2O5, ZrO2, and ZrV2O7 nanoparticles","authors":"Abdelmounaim Chetoui , Ilyas Belkhettab , Youcef Messai , Aicha Ziouche , Meftah Tablaoui","doi":"10.1016/j.chemphys.2024.112413","DOIUrl":"10.1016/j.chemphys.2024.112413","url":null,"abstract":"<div>It is indisputable that structural defects are pivotal in modulating the properties of materials. This study provides a comprehensive analysis of the structural, optical, and photoluminescence characteristics of V2O5, ZrO2, and ZrV2O7.These materials were chosen for their potential applications in various key technological domains. The XRD results revealed the formation of high-purity materials with no secondary phases. It was determined that ZrO2exhibits the most significant quantity of structural defects among the investigated materials. The variation in crystallite size as determined by XRD aligns with the variation in grain size observed through Scanning Electron Microscopy (SEM).The optical band gaps of V2O5, ZrO2, and ZrV2O7 were determined to be 2.27 eV, 5.19 eV, and 2.38 eV, respectively. X-ray Photoelectron Spectroscopy (XPS) analysis indicated the presence of constituent elements without any contaminants. A detailed examination of the photoluminescence (PL) emission characteristics in both UV–Vis and near-infrared (NIR) regions for all materials presented broad visible luminescence in the [450–650] nm range under UV excitation. Structural defects are crucial in determining the physico-chemical properties of materials. This is thoroughly examined for V2O5, ZrO2, and ZrV2O7.The infrared (IR) emission spectra, introduced for the first time in this study for V2O5, ZrO2, and ZrV2O7, are employed to elucidate the localization of structural defects within the band gap.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112413"},"PeriodicalIF":2.0,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141997965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers 结构对环氧-Novolac 聚合物热容量、吸湿性和热膨胀的影响

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-15 DOI: 10.1016/j.chemphys.2024.112422

O.L. Khamidullin, G.M. Madiyarova, L.M. Amirova

{"title":"Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers","authors":"O.L. Khamidullin, G.M. Madiyarova, L.M. Amirova","doi":"10.1016/j.chemphys.2024.112422","DOIUrl":"10.1016/j.chemphys.2024.112422","url":null,"abstract":"<div>Today epoxy novolac resins are of great interest for the aerospace industry. Thermal properties of the polymer matrix, as well as the effect of moisture on the characteristics of polymer composite materials (PCM) under thermomechanical impacts, are critical tasks in creating dimensionally stable structures operating in a wide temperature range. Particularly, thermal and moisture expansion as well as heat capacity are important parameters for evaluating of polymer matrices and modeling their properties. In this work, polymers based on a number of epoxy novolac resins with aromatic amine hardener were studied. The values of the crosslink density were experimentally determined, and a comparative analysis of thermal expansion and heat capacity for epoxy polymers with different crosslink density was carried out. The dependence of thermophysical properties on polymer crosslinking density is shown, both in glass and highly elastic states. Additionally, this study analyzes the process of water sorption by polymers and the coefficient of moisture expansion. The most significant dependence of the diffusion coefficient was observed with coefficient of moisture expansion.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112422"},"PeriodicalIF":2.0,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142002061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Molecular simulations of understanding the Zn2+ ion structure, dynamics and thermodynamic properties in water in ionic liquids 通过分子模拟了解离子液体中 Zn2+ 离子在水中的结构、动力学和热力学性质

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-15 DOI: 10.1016/j.chemphys.2024.112424

Raunak Katiyar, Praveenkumar Sappidi

{"title":"Molecular simulations of understanding the Zn2+ ion structure, dynamics and thermodynamic properties in water in ionic liquids","authors":"Raunak Katiyar, Praveenkumar Sappidi","doi":"10.1016/j.chemphys.2024.112424","DOIUrl":"10.1016/j.chemphys.2024.112424","url":null,"abstract":"<div>We utilize all-atom molecular dynamics simulations to explore the intermolecular structure, dynamics and thermodynamic properties of Zn2+ ions in water-in-ionic liquid. Two ionic liquid systems featuring the same cation 1-ethyl-3-methyl-imidazolium [EMIM]+ and distinct anions tetrafluoroborate [BF4]− and hexafluorophosphate [PF6]− are considered. We consider the water (H2O) mole fractions (x) varying from 0.33 to 0.71. We observe a significant interactions of Zn2+ ions with water in the case of [BF4]− when compared to [PF6]−. On the other hand Zn2+ ions mobility rises more in [EMIM]+[BF4]− as compared to [EMIM]+[PF6]− with x. Higher self-diffusion (D) of Zn2+ ions is seen in the case of [EMIM]+[BF4]−. The ionic conductivity (σ) of [EMIM]+[BF4]− is greater compared to [EMIM]+[PF6]− with the rise in x. Overall, this article furnishes in-depth molecular-level insights into the behaviour of Zn2+ ions in the presence of water mixed ionic liquid electrolytes.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112424"},"PeriodicalIF":2.0,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142041204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Thermal criticality and two-step diffusion-reaction of electromagnetic Casson-Williamson fluid flow along a vertical channel with convective cooling under bimolecular kinetic 双分子动力学条件下垂直通道对流冷却电磁卡松-威廉森流体流动的热临界性和两步扩散-反应

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-14 DOI: 10.1016/j.chemphys.2024.112411

A.D. Ohaegbue , S.O. Salawu , R.A. Oderinu , A.A. Oyewumi , A.O. Akindele , J.A. Owolabi

{"title":"Thermal criticality and two-step diffusion-reaction of electromagnetic Casson-Williamson fluid flow along a vertical channel with convective cooling under bimolecular kinetic","authors":"A.D. Ohaegbue , S.O. Salawu , R.A. Oderinu , A.A. Oyewumi , A.O. Akindele , J.A. Owolabi","doi":"10.1016/j.chemphys.2024.112411","DOIUrl":"10.1016/j.chemphys.2024.112411","url":null,"abstract":"<div>The need to examine diverse conditions involving industrial working fluids and improving thermal transfer efficiency cannot be overstated. Every thermal system must monitor and control excessive heat production and propagation to avert disruptions in various engineering processes. Therefore, the study investigated the theoretical significance of thermal criticality and a two-step exothermic reaction on Casson-Williamson fluid dynamics behaviour through a fixed vertical channel driven by an electromagnetic field, axial pressure gradient, and heat buoyancy force under a generalized bimolecular chemical kinetic. The heat exchange at the convective wall surface is adhered to Newton’s law of cooling. The Galerkin weighted residual method (GWRM) was utilized to solve the dimensionless nonlinear equations governing the flow within the boundary layer, yielding graphical representations of momentum and energy distributions. The results show that higher values of the activation energy, Frank-Kamenetskii parameter, electric field loading, activation ratio term, Weissenberg number, and second step term led to better heat dispersion and, eventually, complete combustion of hydrocarbons in the Casson-Williamson fluid. To avoid system disruptions, the study underscores the crucial need for continuous monitoring of all factors that stimulate internal heat generation to prevent system failures, emphasizing the importance of vigilance in the field of thermal systems.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112411"},"PeriodicalIF":2.0,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142002062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis 通过一步化学浴法在泡沫镍上方便地制备用于光催化的氧化锌纳米阵列

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-13 DOI: 10.1016/j.chemphys.2024.112420

Juan Zhou , Yang Zhang , Qingbo Ma , Yating Yuan , Qing Liu , Xiaoling Xu

{"title":"Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis","authors":"Juan Zhou , Yang Zhang , Qingbo Ma , Yating Yuan , Qing Liu , Xiaoling Xu","doi":"10.1016/j.chemphys.2024.112420","DOIUrl":"10.1016/j.chemphys.2024.112420","url":null,"abstract":"<div>One-dimensional ZnO nanoarrays (ZnO NAs) were prepared on nickel foam using a one-step chemical bath deposition method. SEM and XRD confirmed the successful preparation of ZnO nanoarrays. TEM and Raman spectroscopy confirmed the preferential orientation of the ZnO nanorods along the (002) crystal plane. The Ni/ZnO NAs composites exhibited excellent photocatalytic degradation activity for ciprofloxacin (CIP) under UV light. UV–visible diffuse reflectance and transient photocurrent response characterization revealed that compared with ZnO nanorod powder, the Ni/ZnO NA composites increased the light absorption and reduced the complexation rate of photogenerated electron-hole pairs, thus improving the photocatalytic efficiency. In addition, the electron work functions of the two substances were calculated by using the crystal faces of Ni (111) and ZnO (002), and the calculation results confirmed the electron transfer paths. Electron transfer pathways further confirmed the possible reaction mechanism of Ni/ZnO NA degradation of CIP. Finally, Mott–Schottky tests were used to investigate the structure of the energy bands of the material and reveal its photocatalytic mechanism.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112420"},"PeriodicalIF":2.0,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers 确定自组装单层中低动能 Ne+ 射弹的阻挡力

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-13 DOI: 10.1016/j.chemphys.2024.112425

Ahlam R.M. Alharbi , Pedro L. Grande , Ingo Köper , Anand Kumar , Gunther G. Andersson

{"title":"Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers","authors":"Ahlam R.M. Alharbi , Pedro L. Grande , Ingo Köper , Anand Kumar , Gunther G. Andersson","doi":"10.1016/j.chemphys.2024.112425","DOIUrl":"10.1016/j.chemphys.2024.112425","url":null,"abstract":"<div>Neutral impact collision ion scattering spectroscopy (NICISS) is used to measure the energy loss in organic self-assembled monolayers (SAMs) on Au using Ne+ with low kinetic energies from 3 to 5 keV. With increasing film thickness, the energy loss of the projectiles increases because the projectile experiences more collisions with target atoms.Through comparing Monte-Carlo simulations with the NICISS experiments, it was found that contributions from nuclear stopping for Ne+ were significantly larger than for He+ mainly due to the stronger contribution of small-angle scattering of Ne+ making Ne NICISS unsuitable for depth profiling at energies of 5 keV or lower. The measured Ne+ electronic stopping in SAMs is small despite the large atomic number of Ne. Comparing experiments and DFT calculations shows that the latter accurately reproduce stopping powers for Ne+, while SRIM overestimates the stopping power. This contrasts He+ ions, where DFT and SRIM align closely with experiments.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112425"},"PeriodicalIF":2.0,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0301010424002544/pdfft?md5=96220ef126ca31259a2578037d5039cc&pid=1-s2.0-S0301010424002544-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142020535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4 二维无机 Ruddlesden-Popper 包晶 Cs2PbBr4 中的层依赖传输和光电特性

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-13 DOI: 10.1016/j.chemphys.2024.112419

Jing Shi , Chang Han , Siyuan Dong , Haibo Niu , Youzhang Zhu , Yachao Liu , Vei Wang

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Nitrogen-rich carbon nitride with heptazine phase controlled by pyrolysis temperature towards photocatalytic U(VI) reduction 富氮氮化碳的庚嗪相受热解温度控制，可用于光催化还原六价铀

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-13 DOI: 10.1016/j.chemphys.2024.112421

Zhenhua Dang , Gao Weijie , Chu Yanyang , Pang Bopeng , Zhang Lin

{"title":"Nitrogen-rich carbon nitride with heptazine phase controlled by pyrolysis temperature towards photocatalytic U(VI) reduction","authors":"Zhenhua Dang , Gao Weijie , Chu Yanyang , Pang Bopeng , Zhang Lin","doi":"10.1016/j.chemphys.2024.112421","DOIUrl":"10.1016/j.chemphys.2024.112421","url":null,"abstract":"<div>Photocatalytic process is a new and efficient technology, which has great potential in the U(VI) reduction process. Nitrogen is volatile at high temperatures, so its synthesis reaction is significantly influenced by pyrolysis temperature. Herein, a series of nitrogen-rich carbon nitride with different nitrogen content and different catalytic properties were prepared by changing the pyrolysis temperature from 450 °C to 650 °C. With the increase of pyrolysis temperature, the nitrogen content decreases continuously, and the triazine ring, tetrazine ring and azo bond generated by low temperature pyrolysis are gradually replaced by heptazine ring and nitrogen single bond. The nitrogen-rich carbon nitride synthesized at 550 °C has the best reducing activity for U(VI) reduction, which is attributed to the good cavity structure, narrow light absorption band gap and high electron transport channel. These results can provide guidance for regulating the electron transport structure of the nitrogen-rich carbon nitride to achieve enhanced photocatalytic activity.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112421"},"PeriodicalIF":2.0,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129766","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber 有效的电磁波吸收策略：挖掘镍钴氧化物作为吸收剂的潜力

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-13 DOI: 10.1016/j.chemphys.2024.112415

Mingyang Gao , Shicheng Wang , Zexuan Wang , Simeng Wang , Yushu Sun , Qianyun Li , Sen Lei , Qiang Li , Zhiyong Zhang , Xiaolong Ma , Wu Zhao

{"title":"Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber","authors":"Mingyang Gao , Shicheng Wang , Zexuan Wang , Simeng Wang , Yushu Sun , Qianyun Li , Sen Lei , Qiang Li , Zhiyong Zhang , Xiaolong Ma , Wu Zhao","doi":"10.1016/j.chemphys.2024.112415","DOIUrl":"10.1016/j.chemphys.2024.112415","url":null,"abstract":"<div>This study addresses a scientific challenge by elucidating the influence of calcination temperature on the properties and electromagnetic wave absorption capabilities of NiCo2O4, a material whose performance is inherently tied to its preparation process. Specifically, we systematically investigate how varying calcination temperatures not only diversify the material’s composition and morphology but also enhance its electromagnetic wave absorption properties. By controlling the calcination temperature, we not only achieve the successful synthesis of NiCo2O4 but also unravel intricate correlations among calcination conditions, material composition, and wave absorption performance. Notably, NiCo2O4 sample calcined at 400 °C exhibits remarkable electromagnetic wave absorption, marked by an exceptional maximum reflection loss of −53.93 dB and a broad absorption bandwidth spanning 6.24 GHz. These insights contribute to advancing the frontiers of NiCo2O4 utilization, particularly in the realm of electromagnetic wave absorption and beyond, underscoring the novelty and impact of our research.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112415"},"PeriodicalIF":2.0,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Theoretical investigation of the sm-BiVO4 of different surfaces for photocatalytic properties 不同表面的 sm-BiVO4 光催化性能的理论研究

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-12 DOI: 10.1016/j.chemphys.2024.112426

Xiong Zhang , Linwei Yao , Hongyuan Zhao , Fuchun Zhang , Zhiyong Zhang

{"title":"Theoretical investigation of the sm-BiVO4 of different surfaces for photocatalytic properties","authors":"Xiong Zhang , Linwei Yao , Hongyuan Zhao , Fuchun Zhang , Zhiyong Zhang","doi":"10.1016/j.chemphys.2024.112426","DOIUrl":"10.1016/j.chemphys.2024.112426","url":null,"abstract":"<div>The photocatalytic performance of a semiconductor photocatalyst mainly depends on the exposure degree of the crystal surface with high catalytic performance. The research focused on sm-BiVO4, which exhibits superior photocatalytic performance, as the subject of the study. Based on Density Functional Theory (DFT), the stability, electrical properties, optical properties, adsorption properties and surface activity of 7 low-index faces and one easily formed (112) crystal face of monoclinic clinobisvanite bismuth scheelite (sm-BiVO4) were investigated. The results show that the (001) crystal faces of sm-BiVO4 have the highest stability compared to other crystal faces. Bi atoms have the highest number of electrons from VO43−, the highest light absorption efficiency and the highest surface activity. This work not only contributes to the understanding of sm-BiVO4 but also demonstrates that the (001) crystal faces of sm-BiVO4 has great potential for photocatalytic applications.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112426"},"PeriodicalIF":2.0,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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