Chemical Physics最新文献

{"title":"Fundamental physical features of the rhombohedral structure of double perovskite compounds Ba2NbBO6 (B = As, Sb, and Bi)","authors":"Saber Saad Essaoud ,&nbsp;Missoum Radjai ,&nbsp;Abdelmadjid Bouhemadou ,&nbsp;Mohammed Elamin Ketfi ,&nbsp;Djamel Allali","doi":"10.1016/j.chemphys.2024.112578","DOIUrl":"10.1016/j.chemphys.2024.112578","url":null,"abstract":"<div><div>This study provides crucial information on the fundamental physical characteristics of Ba₂NbBO₆ (B = As, Sb, and Bi) double perovskites with rhombohedral structure. These compounds are thermodynamically stable in their rhombohedral shape over a pressure range of −20–30 GPa. Electronic structure calculations revealed that Ba₂NbAsO₆, Ba₂NbSbO₆, and Na₂NbBiO₆ are semiconductors with energy bandgaps of 2.101 eV, 1.71 eV, and 2.813 eV, respectively. By analyzing the calculation results from the quantum theory of atoms in molecules, it is expected that the Nb-O and As/Sb/Bi-O bonds to have covalent features. In contract, Ba<img>O and Ba<img>As/Sb/Bi bonds exhibit ionic characteristics. We also determined the real and imaginary parts of the dielectric function, absorption coefficient, optical conductivity, loss energy function, reflectivity, refractive index, and extinction coefficient as function of the incident light energy.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112578"},"PeriodicalIF":2.0,"publicationDate":"2024-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164674","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}

{"title":"Investigations for hydrogen storage applications of XPtH3 (X = Cs, Fr) hydrides: A first principles study","authors":"Abu Bakar ,&nbsp;Hafiz Muhammad ,&nbsp;Muhammad Ahmed ,&nbsp;Muhammad Salman Kiani ,&nbsp;Abdul Quader ,&nbsp;Sagidolla Batay ,&nbsp;H. Elhosiny Ali","doi":"10.1016/j.chemphys.2024.112566","DOIUrl":"10.1016/j.chemphys.2024.112566","url":null,"abstract":"<div><div>In this work, the first principles calculations are performed to study the elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of metal hydrides XPtH₃ (X = Cs, Fr). The optimized lattice constant of CsPtH₃ (4.004 Å) is slightly smaller than that of FrPtH₃ (4.016 Å). The gravimetric hydrogen storage capacity, <span><math><mi>C</mi></math></span> _wt%, for CsPtH₃ and FrPtH₃ is 0.91% and 0.71%, respectively. The calculated elastic constants, bulk modulus, shear modulus and Young’s modulus indicate that CsPtH₃ is more harder, stronger and stiffer than FrPtH₃. The Cauchy pressure and shear constant confirmed the covalent bonding nature and mechanical stability of XPtH₃ (X = Cs, Fr). The band structures and density of states unveiled the metallic nature of both hydrides. Different thermodynamic parameters are investigated under pressure and temperature variation. FrPtH₃ showed greater gravimetric hydrogen storage capacity and superior mechanical properties anticipating it is potential for hydrogen storage applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112566"},"PeriodicalIF":2.0,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164119","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}

{"title":"Conformational analysis of riboflavin in aqueous solution: The influence of hydrogen bonding in riboflavin and FAD(2-) molecules on fluorescence parameters","authors":"Andrey G. Smolin","doi":"10.1016/j.chemphys.2024.112538","DOIUrl":"10.1016/j.chemphys.2024.112538","url":null,"abstract":"<div><div>The influence of the hydrogen bonding between the isoalloxazine ring system and the ribityl chain on the fluorescence decay times is shown. A conformational analysis of the riboflavin molecule in an aqueous solution was carried out. <em>Ab initio</em> calculations were carried out using density functional theory, where functional were extended with Grimme’s dispersion correction. Conformers of riboflavin in the neutral form with the lowest energy values in water were determined. These conformers have the hydrogen bonding between the ribityl chain and the nitrogen atom in the isoalloxazine ring system. It was shown that for riboflavin and FAD(2-) molecules there are similar hydrogen bonding between the isoalloxazine ring system and the ribityl chain. The process of the isoalloxazine ring protonation in riboflavin and FAD(2-) conformers with the hydrogen bonding upon interaction with hydronium can be carried out through the proton transfer process from the oxygen atom at the ribityl chain.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112538"},"PeriodicalIF":2.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164762","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}

{"title":"Purification of distinct nano shapes from a mixtures of rods and spheres","authors":"Imtiaz Ahmad ,&nbsp;Rahim Jan","doi":"10.1016/j.chemphys.2024.112572","DOIUrl":"10.1016/j.chemphys.2024.112572","url":null,"abstract":"<div><div>This research investigates the complex processes involved in optimizing assembly conditions to achieve more precise control over the arrangement of gold nanorods (GNRs). The focus is on examining the complex morphology and refinement of GNRs coated with cetyltrimethylammonium bromide (CTAB) within liquid crystalline (LC) structures, with an emphasis on quantifying intertwined domains and the coexistence of diverse particle shapes. The study reveals the presence of morphologically refined arrays of gold nanorod superstructures and explores the influence of factors such as steric hindrance and surface energy on the unique behaviors of these nanostructures in aqueous environments. A combination of experimental and theoretical methods uncovers the significance of energy variances in improving separation efficiency and elucidates the relationship between absorbance, density, and interparticle distances. The research underscores the importance of optimal aspect ratios and their impact on liquid crystal phases, offering valuable insights for the advancement of nanoparticle systems and future innovations in this domain.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112572"},"PeriodicalIF":2.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164761","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}

{"title":"Molecular dynamics study on the impact of surface nanostructures and interfacial coupling strength on thermal transport at the Cu-water interface","authors":"Jiabing Liu,&nbsp;Shan Qing,&nbsp;Xiaoyan Huang,&nbsp;Ming Ma,&nbsp;Xiaohui Zhang","doi":"10.1016/j.chemphys.2024.112577","DOIUrl":"10.1016/j.chemphys.2024.112577","url":null,"abstract":"<div><div>The thermal transport at the solid-liquid interface at the nanoscale plays a crucial role in the fields of micro-nano devices, chips and nanofluids. However, the microscopic mechanism of thermal transport at the solid-liquid interface, especially considering the influence of surface nanostructures and interface coupling strength, is still unclear. In this study, the interfacial thermal transport in Cu-water confined nanochannels is studied based on Molecular Dynamics simulation. Research indicates that interface thermal transport can be enhanced by introducing surface nanostructures and changing interface coupling strength. The interfacial thermal conductance increases monotonically with the height of the nanostructure, and this trend becomes more pronounced under strong liquid interaction. Under the strong solid-liquid interaction, more water molecules are adsorbed on the Cu surface, forming a more stable adsorption layer, thereby strengthening the solid-liquid interface vibration coupling thermal transport effect. This study provides valuable insights for improving the heat conduction efficiency in confined nanochannels.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112577"},"PeriodicalIF":2.0,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164760","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}

{"title":"Theoretical prediction of the reaction mechanism underlying the active phase of Bn (n = 3–5) and Cu-doped electron deficient Bn-1 clusters: Reduction of CO2","authors":"Hong-xia LIU ,&nbsp;Ling FU ,&nbsp;Chao-zheng HE","doi":"10.1016/j.chemphys.2024.112564","DOIUrl":"10.1016/j.chemphys.2024.112564","url":null,"abstract":"<div><div>In this work, we use density functional theory (DFT) method to study the catalytic role of Bn<!--> <!-->(n = 3–5) and Cu-doped B clusters in CO2<!--> <!-->hydrogenation reduction reaction. The results show that CuBn-1<!--> <!-->reduces the adsorption capacity of reactants and intermediates compared with Bn<!--> <!-->clusters, indicating that the catalytic performance of electron-deficient clusters is better. The energy barrier of CO2<!--> <!-->reduction to CO on Bn<!--> <!-->and CuBn-1<!--> <!-->clusters is 0.65 eV and 0.58 eV, respectively. Cu doping reduces the CO2<!--> <!-->catalytic reduction ability of Bn<!--> <!-->clusters. In addition, our results show that the rate of CO2<!--> <!-->catalytic reduction reaction is directly proportional to temperature, and the reaction is rapid under high temperature conditions. In summary, the theoretical results support the mechanism of CO2<!--> <!-->reduction reaction, that is, the key role of promoting CO2<!--> <!-->hydrogenation through formic acid intermediates.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112564"},"PeriodicalIF":2.0,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164759","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}

{"title":"Structural, Electronic, and mechanical insights into Rb2B’AgBr6 (B’ = Ga, Al, In) double Perovskites: Pathways to Lead-Free optoelectronics","authors":"A.V. Gil Rebaza ,&nbsp;A. Shankar ,&nbsp;Abeer E. Aly","doi":"10.1016/j.chemphys.2024.112565","DOIUrl":"10.1016/j.chemphys.2024.112565","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the optical, electronic, mechanical, and structural properties of lead-free double perovskites, specifically Rb₂B’AgBr₆ (B’ = Ga, Al, In). The findings indicate that Rb₂B’AgBr₆ compounds exhibit remarkable stability, demonstrated by their highly negative formation energies and favorable mechanical properties, including high ductility and isotropic behavior. Band structure analysis, performed using the modified Becke-Johnson potential, reveals tunable semiconducting behavior. Among the compounds, Rb₂B’AgBr₆with B’ = Ga displays a larger band gap (3.07 eV), making it suitable for UV–visible applications, while the narrower band gap (1.90 eV) observed for B’ = In suggests suitability for infrared optoelectronic applications. So Rb₂AlAgBr₆ has a band gap of 3.07 eV, suitable for UV–visible applications, and Rb₂InAgBr₆, with a 1.90 eV band gap, is suitable for infrared applications.Optical analysis shows strong absorption in the visible spectrum, highlighting the potential of these materials for solar energy devices. These results underscore the promise of Rb₂B’AgBr₆ compounds as lead-free, sustainable alternatives for optoelectronic applications, supporting advancements in green energy technology. Future experimental validation and exploration of dopants could further enhance device performance based on these theoretical insights.</div></div><div><h3>Novelty Statement</h3><div>This study presents a thorough investigation of the mechanical and optoelectronic properties of Rb₂B’AgBr₆ double perovskites through a DFT framework, distinguishing itself by identifying Rb₂AlAgBr₆ as the most mechanically robust and stable configuration among the studied compounds. The research highlights the unique tunability of the band gap, facilitating targeted applications in both visible and infrared optoelectronics. Additionally, the emphasis on lead-free materials addresses pressing environmental concerns, positioning Rb-based double perovskites as innovative candidates in the quest for sustainable and efficient energy solutions. The comprehensive analysis of structural, electronic, and optical properties offers a foundation for future experimental work and further optimization of these materials in practical applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112565"},"PeriodicalIF":2.0,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164756","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}

{"title":"Molecular dynamics simulation of hydration expansion characteristics of Na-vermiculite","authors":"Tao Xu ,&nbsp;Li Hu ,&nbsp;Wenhua Zha ,&nbsp;Xiaohu Liu ,&nbsp;Rengui Huang ,&nbsp;Weixin Shao ,&nbsp;Bingwen Wang","doi":"10.1016/j.chemphys.2024.112563","DOIUrl":"10.1016/j.chemphys.2024.112563","url":null,"abstract":"<div><div>In this study, molecular dynamics simulations were used to investigate the changing pattern of Na-vermiculite (Na-VMT) with increasing water content, as well as the swelling characteristics under different hydration states, and to compare with experimental results of other scholars. The simulation results indicate that as the water content in Na-VMT increases, the interlayer space expands, leading to a reduction in the binding force of the clay mineral layer on Na⁺, thus promoting the hydration and diffusion of Na⁺. During the hydration transition of Na-VMT, the interaction between water molecules and Na⁺ ions gradually strengthens, leading some Na⁺ to shift from inner-sphere to outer-sphere coordination. Due to differences in substitution positions and charge density, the interlayer binding force of Na-VMT is stronger than that of Na-montmorillonite (Na-MMT), resulting in fewer outer-sphere coordinated Na⁺ ions, smaller hydration parameters, and lower self-diffusion coefficients for Na-VMT.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112563"},"PeriodicalIF":2.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164758","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}

{"title":"Theoretical study of the photovoltaic properties of dye-sensitized solar cells with novel D-A-π-A-type benzothiazole molecules as auxiliary acceptors","authors":"Hongxv Shi ,&nbsp;Yue Liang ,&nbsp;Baoming Hou ,&nbsp;Yuheng Li ,&nbsp;Meiqi Liu ,&nbsp;Yuyu Pan ,&nbsp;Bing Yang","doi":"10.1016/j.chemphys.2024.112562","DOIUrl":"10.1016/j.chemphys.2024.112562","url":null,"abstract":"<div><div>The design and synthesis of low-cost-efficient sensitizer dyes is the most important approach to extend the application of dye-sensitized solar cells (DSSCs). Based on density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, a series of D-A-π-A-type dye molecules with different auxiliary acceptors were designed. The structures, frontier molecular orbital (FMO), absorption spectra (UV) are investigated theoretically. Key parameters related to short-circuit current density and open-circuit voltage, such as light-harvesting efficiency (LHE), the reorganization energies (λ), the electronic injection-free energy (ΔG_inject), and the regeneration driving forces(ΔGreg)., are calculated individually. In addition, intramolecular charge transfer (ICT) properties such as charge transfer distance (D_CT) and dipole moment change (μ_CT) were investigated. Compared with other dyes, A-7 and A-9 dyes show outstanding performance. The purpose of our study is expected to provide a promising way to design possible candidate sensitizers for DSSC.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112562"},"PeriodicalIF":2.0,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164755","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}

{"title":"Can different counter ions and their concentration modify the structural characteristics of aqueous solutions of uranyl ions? Atomistic insights from molecular dynamics simulations","authors":"Amrit Pal Singh ,&nbsp;Manish Chopra ,&nbsp;Niharendu Choudhury","doi":"10.1016/j.chemphys.2024.112547","DOIUrl":"10.1016/j.chemphys.2024.112547","url":null,"abstract":"<div><div>Extensive atomistic molecular dynamics simulation results suggest that probability of counter ion occupying first solvation shell of uranyl ion depends both on its nature and concentration. In general, uranyl-counter ion complexes with pentagonal bi-pyramidal structure with five ligands in the equatorial plane of the linear UO₂²⁺ ion are observed. In case of nitrate ion, pure aqua complexes at lower concentrations and mixed mono-nitro aqua complexes are observed at higher concentrations, whereas in case of sulphate and carbonate ions, no pure aqua complexes are observed. The NO₃⁻ and SO₄²⁻ ions act as unidentate, but CO₃²⁻ acts both as uni- and bi-dentate ligand. In addition, polynuclear uranium complexes with bridging SO₄²⁻ and CO₃²⁻ ligands are observed. Relative strength of binding of counter ions with uranyl ion from PMF calculations follows the order CO₃²⁻ &gt; SO₄²⁻ &gt; NO₃⁻ with the contact pair free energies of about −29.0, −14.0 and −1.1 kcal/mol respectively.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112547"},"PeriodicalIF":2.0,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164749","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}