Chemical Physics最新文献_第2页

Exploring Iron Phthalocyanine sheets via density functional theory: Mechanical, electronic, and optical characteristics 通过密度泛函理论探索酞菁铁片：机械、电子和光学特性

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-10 DOI: 10.1016/j.chemphys.2025.112944

Roya Majidi , Ahmad.I. Ayesh

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DFT study on the C(sp3)-H Silylation of N-benzyl-N-ethylethanamine catalyzed by B(C6F5)3 B(C6F5)3催化n -苄基- n -乙基乙胺C(sp3)-H硅基化的DFT研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-10 DOI: 10.1016/j.chemphys.2025.112935

Lu-jia Zhong, Tian-Tian Feng, Qin Xiao, Da-Gang Zhou, Li-Jun Yang

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Single-phase white-emitting phosphors based on Eu2+-activated apatite-type Ba5(PO4)3Cl induced by (BO3)3− diadochic substitution Eu2+活化磷灰石型Ba5(PO4)3Cl - (BO3)3 -二羟基取代诱导的单相发光荧光粉

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-06 DOI: 10.1016/j.chemphys.2025.112936

Tao Zhao, Lu Xie, Fenzhong Long, Fangui Meng, Jin Han, Xinmin Zhang

{"title":"Single-phase white-emitting phosphors based on Eu2+-activated apatite-type Ba5(PO4)3Cl induced by (BO3)3− diadochic substitution","authors":"Tao Zhao, Lu Xie, Fenzhong Long, Fangui Meng, Jin Han, Xinmin Zhang","doi":"10.1016/j.chemphys.2025.112936","DOIUrl":"10.1016/j.chemphys.2025.112936","url":null,"abstract":"<div><div>White-light emission with a single activator in a single host is an attractive function of phosphors. In this work, we investigated the photoluminescence properties of Ba5(PO4)3-x(BO3)xCl, which is a compound derived from apatite type Ba5(PO4)3Cl by means of diadochic substitution, with Eu2+-activation using photoluminescence measurements. Phosphors show a tunable emission from deep blue to white and then orange under near ultraviolet light excitation. In the compound Ba5(PO4)3Cl, Ba2+ ions occupy two crystallographically distinct sites; only one site is preferential site for Eu2+ substitution. Through introducing (BO3)3− group into the host lattice, additional emission peak is observed. Decay analysis indicates that the second emission is generated by Eu2+ at another crystallographic site caused by the introducing of (BO3)3− group. A phosphor-converted light-emitting diode has been successfully fabricated with the incorporation of an as-prepared Ba4.96(PO4)2.6(BO3)0.4Cl:0.04Eu2+ phosphor and a 365 nm near-ultraviolet chip, which exhibits Commission International de I'Eclairage chromaticity coordinates of (0.3151, 0.3695) and a correlated color temperature of 6173 K. These findings provided a new way for preparing white light phosphors by doping a single activator in a single component.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112936"},"PeriodicalIF":2.4,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020183","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}

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Examination of the applicability of multicomponent quantum mechanics to infrared spectroscopy calculations 检验多组分量子力学在红外光谱计算中的适用性

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-06 DOI: 10.1016/j.chemphys.2025.112937

Kazuki Kataoka, Yusuke Kanematsu, David S. Rivera Rocabado, Takayoshi Ishimoto

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Enhancing the energy release and combustion performance of nanothermites through the introduction of GO 通过引入氧化石墨烯提高纳米热螨的能量释放和燃烧性能

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-06 DOI: 10.1016/j.chemphys.2025.112938

Jingjing Wang , Xin Lu , Shuang Zuo , Dawei Li , Kangzhen Xu

{"title":"Enhancing the energy release and combustion performance of nanothermites through the introduction of GO","authors":"Jingjing Wang , Xin Lu , Shuang Zuo , Dawei Li , Kangzhen Xu","doi":"10.1016/j.chemphys.2025.112938","DOIUrl":"10.1016/j.chemphys.2025.112938","url":null,"abstract":"<div><div>Al/GO/CoWO4 were prepared by a self-assembly method and the introduction of GO can effectively weaken the agglomeration of nanoparticles and improve the ignition performance. The different Φ and GO contents were adjusted to investigate the optimum performance. Al/GO/CoWO4 shows a tight layered stacking structure and the energy release can reach 2500–3300 J·g−1, much higher than those of Al/CoWO4 (3064 J·g−1) and Al/Co3O4 (2084 J·g−1). Al/GO-7.5 wt%/CoWO4(Φ = 1.50) has the largest energy release (3249 J·g−1) and Al/GO-7.5 wt%/CoWO4(Φ = 1.75) has the largest flame area, the shortest burning time (7 ms) and ignition delay time (2 ms) among all, indicating that the excess Al contributes to the full combustion of nanothermite reaction. The DSC results show the superior catalytic performance on ammonium perchlorate (AP) and cyclotrimethylenetrini-tramine (RDX). The results indicate the outstanding combustion and catalytic performance of Al/GO/CoWO4</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112938"},"PeriodicalIF":2.4,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046260","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}

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Mechanisms of high-temperature inhibition of montmorillonite surface hydration by polyethyleneimine additives 聚乙烯亚胺添加剂对蒙脱土表面水化的高温抑制机理

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-04 DOI: 10.1016/j.chemphys.2025.112932

Jiafang Xu , Lingfeng Kong , Jie Chen , Justine Kiiza , Shi Yuan

{"title":"Mechanisms of high-temperature inhibition of montmorillonite surface hydration by polyethyleneimine additives","authors":"Jiafang Xu , Lingfeng Kong , Jie Chen , Justine Kiiza , Shi Yuan","doi":"10.1016/j.chemphys.2025.112932","DOIUrl":"10.1016/j.chemphys.2025.112932","url":null,"abstract":"<div><div>The hydration swelling of clay minerals during oil and gas production can severely compromise wellbore stability, particularly under deep, high-temperature, and high-pressure conditions, where the thermal limitations of drilling fluids exacerbate downhole accidents. This study employs molecular dynamics (MD) simulations to investigate the interactions between water molecules, clay, and polyethyleneimine (PEI) under high-temperature and high-pressure conditions. Key parameters, including dynamic parameters, hydration characteristics, adsorption conformations of water, Na+, and PEI, and intermolecular interaction energies, were analyzed to elucidate how PEI molecules inhibit montmorillonite surface hydration. The results reveal that PEI primarily hinders hydration through Coulombic interactions and hydrogen bonding with the Na-montmorillonite surface, with inhibition significantly declining above 473 K. Functional groups like -NH2 and -OH enhance PEI adsorption at high-temperature, while -SO3− and -COO− groups improve both the hydration resistance of PEI and its disruption of the montmorillonite hydration layer at high-temperature. These findings provide a theoretical basis for the design of shale inhibitors in high-temperature drilling fluids and offer insights into the underlying mechanisms. The research has significant implications for developing drilling fluids capable of maintaining stability under high-temperature conditions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112932"},"PeriodicalIF":2.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145027469","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}

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Highly efficient photocatalytic hydroxylation of benzene by a novel Fenton-like system: Cu/Mn bimetallic MOF derived carbon-supported materials 一种新型类芬顿体系：Cu/Mn双金属MOF衍生碳负载材料的高效光催化苯羟基化反应

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-02 DOI: 10.1016/j.chemphys.2025.112924

Xu Jia , Jiaqi Zhang , Jiaolong Qiao , Zhiqi Song , Liuxue Zhang , Xiulian Wang , Shuyan Jiao , Guomin Yu , Kefan Dai

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Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT 利用DFT探索绿色能源应用中对Sc2BeX4 （X = S, Se）的影响

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-02 DOI: 10.1016/j.chemphys.2025.112925

Ahmad Ali , Haris Haider , Sikander Azam , Muhammad Talha , Muhammad Jawad , Imran Shakir

{"title":"Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT","authors":"Ahmad Ali , Haris Haider , Sikander Azam , Muhammad Talha , Muhammad Jawad , Imran Shakir","doi":"10.1016/j.chemphys.2025.112925","DOIUrl":"10.1016/j.chemphys.2025.112925","url":null,"abstract":"<div><div>Using density functional theory, the structural, electronic, optical, and thermoelectric properties of Sc₂BeX₄ (X = S, Se) chalcogenides were investigated for energy applications. Both compounds are dynamically and thermodynamically stable with negative formation energies (−2.6 eV for Sc₂BeS₄ and − 2.2 eV for Sc₂BeSe₄). They exhibit direct band gaps: 1.8 eV (S) and 1.2 eV (Se) via TB-mBJ, suggesting strong visible light absorption. Optical parameters reveal high static dielectric constants (9 and 16.5), peak absorption at ∼13.5 eV, and reflectivity under 30 %. Thermoelectric analysis shows p-type behavior with Seebeck coefficients up to 2.5 × 10−4 V/K and electrical conductivities of 2.45 × 1018 and 1.91 × 1018 (Ω m s)−1 at 300 K. The power factors reach 1.25 × 1011 W/K2 m s, and ZT values attain 0.80 at 800 K. Debye temperatures (420 K for S, 360 K for Se) suggest low lattice thermal conductivity. These results designate Sc₂BeX₄ as promising candidates for photovoltaic and thermoelectric applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112925"},"PeriodicalIF":2.4,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004703","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

First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation 掺杂卤化物钙钛矿CsSnCl3-xBrx （x = 0,1,2,3）的结构、弹性、力学、电子、光学和热性质的第一性原理计算：基于A （DFT-GGA-mBJ）的研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-31 DOI: 10.1016/j.chemphys.2025.112921

M. Musa Saad H.-E. , B.O. Alsobhi , A. Almeshal

{"title":"First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation","authors":"M. Musa Saad H.-E. , B.O. Alsobhi , A. Almeshal","doi":"10.1016/j.chemphys.2025.112921","DOIUrl":"10.1016/j.chemphys.2025.112921","url":null,"abstract":"<div><div>Doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with semiconductor nature are promising inorganic materials for solar cells and photovoltaics and other optoelectronic devices, having high absorption and structural stability and less toxicity. Herein, we have investigated the structural, elastic, mechanical, thermal, optical, and electronic properties of CsSnCl3-xBrx using GGA-PBE and TB-mBJ approximations. The crystal structure of CsSnCl3-xBrx with cubic (Pm-3 m) and tetragonal (P4/mmm) symmetries depends on the x value, which influences their essential physical properties. The computed lattice constants are in good agreement with the previous reports. The results obtained in this study show that all these CsSnCl3-xBrx have semiconductor nature with a direct band gap that lies in the visible range (<math><msub><mi>E</mi><mi>g</mi></msub></math> = 0.895–1.749 eV). All compounds of CsSnCl3-xBrx are mechanically stable with inherent ductility and a Debye temperature <math><msub><mi>θ</mi><mi>D</mi></msub></math> of 97.4–171.1 K. Also, the optical computations reveal high absorption power in the visible-ultraviolet range.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112921"},"PeriodicalIF":2.4,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144933673","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

Darboux transformation coupled quantum adiabatic switching: A viable way for simultaneous generation of eigen spectra 达布变换耦合量子绝热开关：同时产生本征光谱的可行方法

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-29 DOI: 10.1016/j.chemphys.2025.112923

Meghna Bhattacharyya , Susmita Kar

{"title":"Darboux transformation coupled quantum adiabatic switching: A viable way for simultaneous generation of eigen spectra","authors":"Meghna Bhattacharyya , Susmita Kar","doi":"10.1016/j.chemphys.2025.112923","DOIUrl":"10.1016/j.chemphys.2025.112923","url":null,"abstract":"<div><div>This article endeavours to provide a methodological development for generation of eigen- spectrum of given quantum mechanical potential, employing a combination of Darboux transformation and quantum adiabatic switching theorem, bypassing direct solution of Schrödinger equation. Here, Darboux potential is derived directly from Riccati equation, a first-order non-linear differential equation, and from that Darboux potential, the ground eigen-state is generated. Considering that ground eigen-state as initial wave-function in the adiabatic switching process, ground eigen-state of the partner Hamiltonian is obtained. Subsequently, applying proper Darboux charge operator, first excited eigen-state of the initial Hamiltonian is procured. Repetition of the process of switching and execution of Darboux operator leads to simultaneous generation of eigen-spectra for both Darboux partners. Application of the proposed method in model potentials yields results, qualitatively consistent with known observations. Moreover, calculation of quantum information entropy during switching leads to estimation of change in thermodynamic entropy for corresponding physical processes.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112923"},"PeriodicalIF":2.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144933672","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