Chemical Physics最新文献_第4页

Density functional and force field modeling of achiral multi-walled MX2 (M = W, Hf; X = S, Se) nanotubes 非手性多壁MX2 （M = W, Hf; X = S, Se）纳米管的密度泛函和力场建模

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-21 DOI: 10.1016/j.chemphys.2025.112893

Sergey I. Lukyanov, Andrei V. Bandura, Dmitry D. Kuruch, Dmitry B. Stanislavchuk-Abovsky, Robert A. Evarestov

{"title":"Density functional and force field modeling of achiral multi-walled MX2 (M = W, Hf; X = S, Se) nanotubes","authors":"Sergey I. Lukyanov, Andrei V. Bandura, Dmitry D. Kuruch, Dmitry B. Stanislavchuk-Abovsky, Robert A. Evarestov","doi":"10.1016/j.chemphys.2025.112893","DOIUrl":"10.1016/j.chemphys.2025.112893","url":null,"abstract":"<div><div>The investigation of transition metal dichalcogenide nanotubes is characterized by significant variability. The majority of experimental studies on these materials focus on the structural and optical properties of MoS<sub>2</sub> and WS<sub>2</sub> multi-walled nanotubes (MWNTs). In contrast, research on WSe<sub>2</sub> nanotubes has received comparatively little attention. Only a limited number of studies have synthesized and explored the MWNTs based on HfS<sub>2</sub> and HfSe<sub>2</sub>. Theoretical researches mainly include density functional theory (DFT) calculations for single-, double-, and triple-walled nanotubes with relatively small diameters. We propose new atomistic potentials designed to model the MWNTs based on W and Hf dichalcogenides, whose diameters approach the experimentally observed ones and are beyond the capabilities of ab initio methods. The developed force fields have been applied to the study of the structure and stability of achiral nanotubes, which are composed of 1–10 single-wall components. The properties of WX<sub>2</sub>-based nanotubes are compared with those of analogous HfX<sub>2</sub>-based nanotubes (X = S, Se). In particular, it has been shown that HfX<sub>2</sub> multi-walled nanotubes are much more faceted than similar WX<sub>2</sub> multi-walled nanotubes. The stability of multi-walled nanotubes with respect to single-wall components and nanolayers was investigated. For the first time, it has been found that the binding energy of achiral MWNTs is a linear function of the inverse wall number. The slope of the resulting line is related to the interwall adhesion energy.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112893"},"PeriodicalIF":2.4,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913746","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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Predicting atmospheric degradation rate constant of volatile organic compounds with nitrate radicals using quantitative structure–activity relationship modeling and Monte Carlo optimization 利用定量构效关系模型和蒙特卡罗优化方法预测含硝酸盐自由基的挥发性有机化合物在大气中的降解速率常数

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-21 DOI: 10.1016/j.chemphys.2025.112912

Ali Azimi , Shahin Ahmadi , Marjan Jebeli Javan , Morteza Rouhani , Zohreh Mirjafary

{"title":"Predicting atmospheric degradation rate constant of volatile organic compounds with nitrate radicals using quantitative structure–activity relationship modeling and Monte Carlo optimization","authors":"Ali Azimi , Shahin Ahmadi , Marjan Jebeli Javan , Morteza Rouhani , Zohreh Mirjafary","doi":"10.1016/j.chemphys.2025.112912","DOIUrl":"10.1016/j.chemphys.2025.112912","url":null,"abstract":"<div><div>In this study, a quantitative structure–activity relationship (QSAR) model was developed using a Monte Carlo-based approach to predict the nitrate radical (NO₃•) reaction rate constant (kNO₃) for 189 volatile organic compounds (VOCs). An optimal hybrid descriptor combining SMILES notation and hydrogen-filled graph (HFG) representation was used for molecular encoding. Forty QSAR models were generated using four different target functions, with the correlation intensity index (TF2) yielding the best performance. The optimal model, selected based on the R<sup>2</sup>m metric, showed strong statistical performance in split #8 (R<sup>2</sup>Train = 0.98, R<sup>2</sup>Calibration = 0.97, R<sup>2</sup>Validation = 0.93, and R̅<sup>2</sup>m_calibration = 0.90). Structural features influencing log k<sub>NO₃</sub> were identified: enhancing features included the absence of halogens, presence of two aliphatic carbons connected by a double bond, and second-order carbon valence values of six or seven. Decreasing features involved specific oxygen-centered paths and particular extended connectivity values for carbon atoms.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112912"},"PeriodicalIF":2.4,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144890618","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

Strain engineering, ionic substitution and co-substitution: Pathways to enhanced hydrogen storage performance of KMgH3 应变工程、离子取代和共取代：提高KMgH3储氢性能的途径

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-20 DOI: 10.1016/j.chemphys.2025.112910

Mihade El Akkel, Mounia Achqraoui, Naoual Bekkioui, Hamid Ez-Zahraouy

{"title":"Strain engineering, ionic substitution and co-substitution: Pathways to enhanced hydrogen storage performance of KMgH3","authors":"Mihade El Akkel, Mounia Achqraoui, Naoual Bekkioui, Hamid Ez-Zahraouy","doi":"10.1016/j.chemphys.2025.112910","DOIUrl":"10.1016/j.chemphys.2025.112910","url":null,"abstract":"<div><div>This study examines the hydride perovskite KMgH<sub>3</sub>, using the density functional theory (DFT) calculations via WIEN2k to evaluate its potential for solid-state hydrogen storage. The compound's thermodynamic stability, structural, electronic, and hydrogen storage properties were explored. Furthermore, this study investigated the influence of triaxial tensile and compressive strain, as well as the partial substitution of potassium (K) and magnesium (Mg) with lithium (Li) and beryllium (Be), respectively, and the combined effect of co-substitution on the material's hydrogen storage performance. Remarkably, applying −8 % triaxial compressive strain improved the volumetric storage density from 38.1 to 49.0 gH<sub>2</sub>/l at −8 %. Substituting K and Mg significantly improved the gravimetric hydrogen capacity from 4.55 wt% to 5.66 wt% and 4.89 wt%, respectively. Co-substitution delivered even more promising results, surpassing the US Department of Energy (DOE). These findings highlight candidates with strong potential to advance next-generation hydrogen storage technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112910"},"PeriodicalIF":2.4,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886279","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, mechanical and optical properties of lead-free ferromagnetic Ca2MnMoO6 double perovskite for advanced optoelectronic applications 用于先进光电应用的无铅铁磁Ca2MnMoO6双钙钛矿的结构、力学和光学性质

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-19 DOI: 10.1016/j.chemphys.2025.112911

Shazia , Salhah Hamed Alrefaee , Abhinav Kumar , Hanen Karamti , Naila Mukhtar , N. Ismaylova , Naseem Akhter , Fida Rehman , Vineet Tirth , Ali Algahtani , Abid Zaman

{"title":"Structural, mechanical and optical properties of lead-free ferromagnetic Ca2MnMoO6 double perovskite for advanced optoelectronic applications","authors":"Shazia , Salhah Hamed Alrefaee , Abhinav Kumar , Hanen Karamti , Naila Mukhtar , N. Ismaylova , Naseem Akhter , Fida Rehman , Vineet Tirth , Ali Algahtani , Abid Zaman","doi":"10.1016/j.chemphys.2025.112911","DOIUrl":"10.1016/j.chemphys.2025.112911","url":null,"abstract":"<div><div>In this study, we systematically investigate the structural, electronic, mechanical and optical properties of the double perovskite oxide Ca<sub>2</sub>MnMoO<sub>6</sub> using first principles calculations. The material crystallizes in a stable cubic phase with space group Fm3m. The obtained lattice constants are found to be 8.48 Å. The dynamic and thermodynamic stability are confirmed by phonon dispersion curve and molecular dynamic simulation. Magnetic ground state analysis reveals that the ferromagnetic (FM) configuration is energetically favorable over antiferromagnetic (AFM) configuration (AFM). Electronic band structure analysis indicate that material have half metallic behavior. In spin up case the material has band gap of 1.3 eV while in spin down case it is metallic. Furthermore, elastic constants are computed to ensure the mechanical stability and found that it is mechanically stable. Optical analysis reveals that high static dielectric constant and strong absorption in the visible to ultraviolet region. Furthermore, the reflectivity reaches up to 77 % around 8.9 eV, highlighting potential for UV reflective applications. These findings suggest that Ca<sub>2</sub>MnMoO<sub>6</sub> is a promising candidate for spintronic and optoelectronic device applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112911"},"PeriodicalIF":2.4,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886278","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

DFT-based modeling of cation–water interactions and dynamics in nanopores 纳米孔中阳离子-水相互作用和动力学的dft建模

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-18 DOI: 10.1016/j.chemphys.2025.112897

Kharroubi Mohamed , Belarbi El-Habib , Haouzi Ahmed

引用次数: 0

One-step synthesis of ZnO/SnO2-CNF nanocomposites for sensitive NO2 detection under UV illumination 紫外光下一步合成ZnO/SnO2-CNF纳米复合材料用于NO2的灵敏检测

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-16 DOI: 10.1016/j.chemphys.2025.112908

Yan Liu , Xuebin Zhou , Zhihua Ying , Yuan Jiang

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Quantum stereodynamical control on the Mg+(2S) + HD (v = 1, j = 1) → MgH+/ MgD+ + D/H reaction Mg+(2S) + HD （v = 1, j = 1）→MgH+/ MgD+ + D/H反应的量子立体动力学控制

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-13 DOI: 10.1016/j.chemphys.2025.112895

Xiaoxi Xu , Muhong Hu

{"title":"Quantum stereodynamical control on the Mg+(2S) + HD (v = 1, j = 1) → MgH+/ MgD+ + D/H reaction","authors":"Xiaoxi Xu , Muhong Hu","doi":"10.1016/j.chemphys.2025.112895","DOIUrl":"10.1016/j.chemphys.2025.112895","url":null,"abstract":"<div><div>Here, we investigate the stereodynamical control on the Mg<sup>+</sup>(<sup>2</sup>S) + HD (<em>v</em> = 1, <em>j</em> = 1) → MgH<sup>+</sup>/ MgD<sup>+</sup> + D/H reaction using time-dependent wavepacket method. The result shows that the alignment of the molecule (<em>β</em>) leads to significant effects on both product channels within the collision energy range of 2.50–4.00 eV. The parallel configuration (<em>β</em> = 0°) suppresses the formation of MgH<sup>+</sup> product while enhancing the formation of MgD<sup>+</sup> product, whereas the perpendicular configuration (<em>β</em> = 90°) preferentially promotes the generation of MgH<sup>+</sup> product. Effective control over the product cross-section branching ratio can also be achieved by changing <em>β</em>. The analysis of the differential cross-section reveals that stereodynamical control primarily affects the forward scattering in the MgH<sup>+</sup> channel and the backward scattering in the MgD<sup>+</sup> channel. Compared to the parallel configuration, the perpendicular alignment leads products into higher ro-vibrational states.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112895"},"PeriodicalIF":2.4,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144867030","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

Novel multi-spray approach for preparing Cu₂ZnSnS₄ films for efficient solar photoelectrochemical water splitting 新型多喷雾制备Cu₂ZnSnS₄膜的高效太阳能光电化学水分解方法

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-12 DOI: 10.1016/j.chemphys.2025.112894

Ahmed Saoudi , Yazid Bouznit , Fathi Chouikh , Gerard Leroy

{"title":"Novel multi-spray approach for preparing Cu₂ZnSnS₄ films for efficient solar photoelectrochemical water splitting","authors":"Ahmed Saoudi , Yazid Bouznit , Fathi Chouikh , Gerard Leroy","doi":"10.1016/j.chemphys.2025.112894","DOIUrl":"10.1016/j.chemphys.2025.112894","url":null,"abstract":"<div><div>In this paper, a novel multi-spray approach was adopted and optimized to prepare high quality Cu<sub>2</sub>ZnSnS<sub>4</sub> films. To achieve the Cu<sub>2</sub>ZnSnS<sub>4</sub> phase under optimized conditions using this technique, a series of samples with different Cu:Zn:Sn:S atomic ratios were prepared and investigated using various characterization methods. X-ray diffraction (XRD) analysis indicated that the crystalline quality was strongly dependent on the Cu:Zn:Sn:S atomic ratios. In all cases, a pure Cu<sub>2</sub>ZnSnS<sub>4</sub> kesterite phase structure with (112) orientation was obtained. All prepared films exhibited low transmittance (approximately 30 %) in the visible region. Electrochemical photocurrent tests showed that the films presented a cathodic photocurrent, thus confirming the p-type conductivity of the prepared films. Films deposited using a solution with the stoichiometric composition (Cu<sub>2</sub>ZnSnS<sub>4</sub>) exhibited excellent structural, morphological and electrochemical properties, with photocurrent density reaching up to 6 mA/cm<sup>2</sup>.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112894"},"PeriodicalIF":2.4,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860676","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 calculations of the mechanical, electronic, vibrational, and thermodynamic properties of bis(2,4,6-trinitrophenyl) ether 二（2,4,6-三硝基苯）醚的机械、电子、振动和热力学性质的第一性原理计算

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-12 DOI: 10.1016/j.chemphys.2025.112896

Hao Liu , Wei Zeng , Zheng-Tang Liu , Xiang-Hui Chang

引用次数: 0

Effects of different directions and intensities of external electric fields on the dissociation and excitation characteristics of meta‑bromine-nitrobenzene and 5‑bromine-2-fluoro-nitrobenzene molecules 不同方向和强度的外电场对间溴-硝基苯和5 -溴-2-氟-硝基苯分子解离和激发特性的影响

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-08-11 DOI: 10.1016/j.chemphys.2025.112892

Chen Qin , Yi Li , Min Zhang , Jianxin Liu , Jinquan Chen

{"title":"Effects of different directions and intensities of external electric fields on the dissociation and excitation characteristics of meta‑bromine-nitrobenzene and 5‑bromine-2-fluoro-nitrobenzene molecules","authors":"Chen Qin , Yi Li , Min Zhang , Jianxin Liu , Jinquan Chen","doi":"10.1016/j.chemphys.2025.112892","DOIUrl":"10.1016/j.chemphys.2025.112892","url":null,"abstract":"<div><div>This study investigates the dissociation and excitation properties of <em>meta</em>-bromonitrobenzene (mBNB) and 5-bromo-2-fluoronitrobenzene (5Br2FNB) under different orientation (C<img>Br or C<img>N bond axis) and intensity (0–0.035 a.u.) external electric fields (EEFs) using density functional theory at B3LYP/6-31+G(d,p) and ωB97XD/def2-TZVP levels. Results show that EEFs along the C<img>Br direction induce C<img>Br bond elongation, electron redistribution from NO<sub>2</sub> to Br, increased dipole moment, and weakened molecular stability. C<img>Br bond dissociation occurs at EEF strengths >0.030 a.u., accompanied by a transition of the S<sub>0</sub> → S<sub>1</sub> excitation from n → π* localized excitation to Rydberg excitation with π → p<sub>x</sub> feature. In contrast, EEFs along the C<img>N direction shorten C<img>Br bond, without promoting dissociation. The S<sub>0</sub> → S<sub>1</sub> excitation under C<img>N EEFs shifts from n → π* localized excitation to π → π* charge transfer. Fluorine substitution in 5Br2FNB exhibits limited influence on dissociation or excitation compared to mBNB. These findings demonstrate that directionally applied EEFs effectively modulate molecular stability and dissociation pathways, with C<img>Br-oriented EEFs facilitating environmentally relevant Br elimination.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112892"},"PeriodicalIF":2.4,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860679","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