Chemical Physics最新文献

{"title":"Thermodynamic, acoustic and spectroscopic investigation of choline salicylate ternary mixtures with sodium salts over temperature range 288.15–318.15 K","authors":"Mashahid Hussain Choudhary ,&nbsp;Nabaparna Chakraborty ,&nbsp;Kailash Chandra Juglan","doi":"10.1016/j.chemphys.2025.112918","DOIUrl":"10.1016/j.chemphys.2025.112918","url":null,"abstract":"<div><div>This study explores molecular interactions in ternary mixtures of (choline salicylate + water + and trisodium citrate /sodium nitrate) by measuring density and sound velocity at four temperatures and varying concentrations. Thermoacoustic parameters were calculated to understand solute–solvent interactions. Relative association and relaxation strength were analyzed to assess molecular aggregation and structural rearrangements. FTIR analysis of binary and ternary mixtures of choline salicylate with salts further revealed bonding characteristics. The findings offer insights into intermolecular forces and solvation dynamics, aiding the development of efficient pharmaceutical processes and promoting environmentally sustainable practices. The study contributes to scientific knowledge and supports key Sustainable Development Goals (SDGs).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112918"},"PeriodicalIF":2.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046265","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":"Regulation of ESIPT process in (E)-N′-(5-bromo-2-hydroxybenzylidene)-4-hydroxybenzohydrazide molecules by different solvent polarity environments","authors":"Ying Zhao,&nbsp;Tiantian Qiao,&nbsp;Xin Xin,&nbsp;Hongbin Zhuang,&nbsp;Wei Shi","doi":"10.1016/j.chemphys.2025.112922","DOIUrl":"10.1016/j.chemphys.2025.112922","url":null,"abstract":"<div><div>Recently, a novel probe was synthesized experimentally and found to exhibit different photophysical behaviors in various solvents. Our work focus on elucidating the mechanism underlying this phenomena by density functional theory (DFT) and the time-dependent density functional theory (TD-DFT) methods. The strength of hydrogen bonds increased in all four solvents after photoexcitation, with a gradual decrease from n-Heptane, Trichloromethane (CHCl₃), Methanol (MeOH) to water. This trend aligns with the energy barrier changes obtained by scanning the potential energy surface(PES), which indicates that the polarity of the solvent can affect the strength of hydrogen bonds, thereby further influencing the ease of proton transfer. Additionally, the simulation of electron spectra validates the reliability of the theoretical method. The electron-hole analysis confirms that higher solvent polarity negatively affects the ESIPT process at the microscopic level. Our work provides some ideas for designing and synthesizing fluorescent probes through excited state intramolecular proton transfer (ESIPT) operation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112922"},"PeriodicalIF":2.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144926166","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":"First-principles calculations to investigate structural, mechanical, electronic, optical and transport properties of lead-free Ba₂BSbO₆ (B = as, Y) double perovskite oxides","authors":"Mouad Ben-nana,&nbsp;Marouane Archi,&nbsp;Abderrahman Abbassi,&nbsp;Elhadadi Benachir","doi":"10.1016/j.chemphys.2025.112920","DOIUrl":"10.1016/j.chemphys.2025.112920","url":null,"abstract":"<div><div>In this study, a comparative first-principles investigation of the double perovskite oxides Ba₂AsSbO₆ and Ba₂YSbO₆ was carried out. Using density functional theory (DFT), we analyzed the band structures, elastic constants, optical behavior, and thermoelectric responses of the compounds. The results confirm the stability of both materials in a cubic structure (Fm3̅m), with lattice constants of 8.3622 Å for Ba₂AsSbO₆ and 8.4005 Å for Ba₂YSbO₆. Electronic structure analysis reveals that Ba₂BSbO₆ (B = As, Y) exhibits an indirect band gap, with values of 1.141 eV for Ba₂AsSbO₆ and 4.582 eV for Ba₂YSbO₆. Ba₂AsSbO₆ displays strong absorption in the visible and ultraviolet regions, while Ba₂YSbO₆ is suitable for ultraviolet-specific devices. Additionally, thermoelectric analysis suggests that Ba₂AsSbO₆ is well-suited for low-temperature applications, whereas Ba₂YSbO₆ shows promising performance at high temperatures. The complementary electronic and thermoelectric properties of these two materials highlight their potential for integration into a broad range of advanced functional applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112920"},"PeriodicalIF":2.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913747","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":"Computational exploration of XV3H8 (X= Li and Na) hydrides for hydrogen storage applications","authors":"Mohammed Taleb ,&nbsp;Youssef Didi ,&nbsp;Aabdellah Ouazzani Tayebi Hassani ,&nbsp;Rodouan Touti ,&nbsp;Abdellah Tahiri","doi":"10.1016/j.chemphys.2025.112916","DOIUrl":"10.1016/j.chemphys.2025.112916","url":null,"abstract":"<div><div>In response to the global energy and environmental challenges, solid-state hydrogen storage using metal hydrides is gaining attention for its safety and high volumetric capacity. In this study, the structural, electronic, mechanical, thermodynamic, and optical properties of vanadium-based hydrides NaV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> and LiV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> are investigated using Density Functional Theory (DFT) with the CASTEP code. The results show negative formation enthalpies and phonon spectra without imaginary modes, confirming their thermodynamic and dynamic stability. Both compounds exhibit metallic behavior and ductile mechanical characteristics. NaV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> presents higher shear and Young’s moduli, while LiV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> has a higher bulk modulus. Optical analysis reveals strong absorption in the ultraviolet region. The gravimetric hydrogen storage capacities are 4.201 wt% for NaV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> and 4.584 wt% for LiV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span>, suggesting promising potential for solid-state hydrogen storage applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112916"},"PeriodicalIF":2.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144920420","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":"Voltage-dependent dielectric organic semiconductor polyaniline by Yakuphanoglu dielectric method","authors":"Aysegül Dere ,&nbsp;Kadir Demirelli ,&nbsp;Mesut Yalcin ,&nbsp;Shehab A. Mansour ,&nbsp;Fahrettin Yakuphanoglu","doi":"10.1016/j.chemphys.2025.112919","DOIUrl":"10.1016/j.chemphys.2025.112919","url":null,"abstract":"<div><div>Nanostructured polyaniline (PANI) was prepared by in-situ oxidative polymerisation of aniline using ammonium persulfate as oxidant. The synthesized nanostructured polyaniline was investigated by spectroscopic, morphological, electrical and dielectric methods. The nanostructured polyaniline was confirmed by FT-IR, XRD and SEM analyzes. The dielectric properties such as dielectric constant, dielectric loss, dielectric loss factor, AC conductivity, impedance, admittance and Cole–Cole plots for nanostructured polyaniline were analyzed as a function of frequency between 0.1 V and 5.0 V and at room temperature. Nanostructured PANI was found to change the direction of the phase angle above 2 V and after about 2 kHz. The voltage applied to nanostructured polyaniline was found to have an effect on the electrical and dielectric properties. The increase in the dielectric constant measured at room temperature with increasing voltage facilitates the orientation of electrons and increases the polarization associated with the movement of electrons. The dielectric parameters of nanostructured PANI showed that they can be controlled by an applied DC voltage. In this respect, nanostructured PANI is a voltage-dependent dielectric (VDD) material and can be significantly utilized in dielectric applications for capacitors.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112919"},"PeriodicalIF":2.4,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004704","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":"Total impedance of the double layer in ethanol at high pressure","authors":"M.V. Kondrin ,&nbsp;A.A. Pronin ,&nbsp;Y.B. Lebed","doi":"10.1016/j.chemphys.2025.112909","DOIUrl":"10.1016/j.chemphys.2025.112909","url":null,"abstract":"<div><div>In this research we propose in analytical form the formula for full electrode polarization impedance measured at high pressures. The main point in this formula is: “electrode polarization does not dominate at sufficiently high frequencies”. Using this principle, we are able to fit the electrode polarization effects and extract static conductivity and dielectric permittivity of the sample from the fit in the low frequency region, both in solid and liquid forms near the melting temperature. Beside that, we obtain the temperature dependence of the double layer exponent and demonstrate this dependence does flatten in the solid form of ethanol in comparison to the liquid state.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112909"},"PeriodicalIF":2.4,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144917974","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":"Next-generation materials: Comprehensive physical insights into transition metal diborides XB2 (X = Ti, Zr, Hf) via first-principles study for applications in extreme conditions","authors":"Minhajul Islam,&nbsp;Md Murshidul Islam","doi":"10.1016/j.chemphys.2025.112917","DOIUrl":"10.1016/j.chemphys.2025.112917","url":null,"abstract":"<div><div>Transition metal diborides XB₂ (X = Ti, Zr, Hf) have emerged as promising candidates for next-generation ultra-high temperature ceramics (UHTCs) due to their exceptional thermal stability, mechanical hardness, electrical conductivity, and oxidation resistance. In this study, a comprehensive first-principles investigation based on density functional theory (DFT) is conducted to explore the fundamental physical properties of TiB₂, ZrB₂, and HfB₂, targeting their potential application under extreme environments. Most of the properties investigated in this comprehensive study are novel, aiming to provide a comparative understanding among the XB₂ materials. The structural, mechanical, electronic, thermodynamic, elastic, thermophysical, and vibrational properties of these compounds are systematically analyzed. The computed lattice parameters of hexagonal XB₂ exhibit strong consistency with previously reported experimental and theoretical results. All compounds exhibit mechanical and dynamical stability with strong covalent-metallic bonding characteristics. The phonon dispersion and density of states confirm vibrational stability and provide insight into lattice dynamics. Electronic band structures and density of states reveal metallic conductivity (E_g = 0 eV) and non-magnetic ground states. The thermodynamic properties, including Debye temperature, heat capacity, free energy, and melting temperature, suggest robust high-temperature performance. The XB₂ metal diborides exhibit elastic anisotropy and mechanical brittleness, with their hardness following the order: TiB₂ &gt; ZrB₂ &gt; HfB₂. Among them, TiB₂ demonstrates the highest melting point at 3025 K, while ZrB₂ and HfB₂ show slightly lower melting temperatures of 2669 K and 2759 K, respectively. The essential thermodynamic and thermophysical properties of hexagonal XB₂ compounds have been thoroughly investigated for the first time. Remarkably, all three materials demonstrate exceptionally high lattice thermal conductivities at 300 K, measured as 453 Wm⁻¹ K⁻¹ for TiB₂, 302 Wm⁻¹ K⁻¹ for ZrB₂, and 189 Wm⁻¹ K⁻¹ for HfB₂, indicating their strong potential for high-temperature heat management applications. This study highlights the intrinsic superiority of these diborides and their tunable physical responses, affirming their applicability in aerospace, nuclear reactors, and thermal protection systems. Overall, this comprehensive investigation predicts the suitability of XB₂ (X = Ti, Zr, Hf) compounds in high-temperature environments and inspires further experimental validation for practical utilizations.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112917"},"PeriodicalIF":2.4,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907449","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":"DFT and TDDFT investigations of photovoltaic properties of triphenylamine based dyes: Impact of π-spacer tuning for DSSC with iodine and copper based redox shuttle","authors":"Sumit Sahil Malhotra ,&nbsp;Anitam Yadav ,&nbsp;Mukhtar Ahmed ,&nbsp;Abdullah Saad Alsubaie ,&nbsp;Manoj Kumar Gupta ,&nbsp;Azaj Ansari","doi":"10.1016/j.chemphys.2025.112913","DOIUrl":"10.1016/j.chemphys.2025.112913","url":null,"abstract":"<div><div>A series of dyes with a donor-π-acceptor (D-π-A) framework based on triphenylamine (TPA) were theoretically designed to enhance the photovoltaic performance of dye-sensitized solar cells (DSSCs). Based on an experimentally reported TPA dye containing a benzo[c][1,2,5] thiadiazole(Dye1) π-spacer, five new dyes were modelled by including benzo[<em>c</em>]thiophene(Dye2), 4,4′-bibenzo[<em>c</em>]thiophene(Dye3), 2H-benzo[d][1,2,3]triazole(Dye4), 2H,2′H-4,4′-bibenzo[d][1,2,3]triazole(Dye5), and 4-(benzo[<em>c</em>]thiophen-4-yl)-2H-benzo[d][1,2,3]triazole(Dye6) as π-spacers. Density Functional Theory and Time-Dependent Density Functional Theory were employed to study their electronic structures, charge transfer properties, and photovoltaic performance. All dyes showed negative Gibbs free energy for electron injection into TiO₂, signifying favourable charge transfer. The dye2 with benzo[<em>c</em>]thiophene spacer exhibited the highest open-circuit voltage, while those with dye5 and dye6 showed faster regeneration, particularly with copper-based redox shuttles. These candidates demonstrated high light-harvesting efficiency and ideal energy alignment, indicating their potential for high-efficiency DSSCs. These findings show that the π-spacer tuning is an effective strategy for optimizing dye performance in DSSCs.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112913"},"PeriodicalIF":2.4,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144904318","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":"Pseudocapacitive charge-storage properties of perovskite-based oxides Ca2-xSrxFeCoO6-δ (x = 0, 1)","authors":"Snahasish Bhowmik,&nbsp;Surendra B. Karki,&nbsp;Farshid Ramezanipour","doi":"10.1016/j.chemphys.2025.112914","DOIUrl":"10.1016/j.chemphys.2025.112914","url":null,"abstract":"<div><div>Impact of the ordering of oxygen-vacancies on pseudocapacitive charge-storage properties has been shown through investigation of two oxygen-deficient perovskites Ca₂FeCoO_6-δ (δ = 1) and CaSrFeCoO_6-δ (δ = 0.8). The former is known to comprise an ordered array of oxygen-vacancies leading to tetrahedral chains with alternating orientations. However, in the latter, the tetrahedral chains formed due to vacancy-order do not have the above alternating orientations. The investigation of pseudocapacitive features of the two materials indicate greater charge-storage properties for CaSrFeCoO_6-δ. The contributions of capacitive- and diffusion-control processes were also estimated. In addition, symmetric full cells were fabricated using each material, which showed that the specific capacitance, energy density, and power density of CaSrFeCoO_6-δ are superior to those of Ca₂FeCoO_6-δ and many previously reported pseudocapacitors. Furthermore, CaSrFeCoO_6-δ was found to be highly stable and largely retained its performance upon 10,000 cycles of pseudocapacitive charge-discharge.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112914"},"PeriodicalIF":2.4,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893596","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":"Exploring the carbon distribution in carbon-doped Sb phase change materials: Insights into its microscopic mechanism for improving system thermal stability","authors":"Simin Gao ,&nbsp;Yuemei Sun ,&nbsp;Mingxu Pei ,&nbsp;Chengtao Yu ,&nbsp;Xinyu Wang ,&nbsp;Liangjun Zhai","doi":"10.1016/j.chemphys.2025.112915","DOIUrl":"10.1016/j.chemphys.2025.112915","url":null,"abstract":"<div><div>Through first-principles calculations and molecular dynamics simulations, we investigate carbon distribution in Sb phase-change materials and its thermal stabilization mechanism. Carbon atoms preferentially occupy Sb vacancies in crystalline states, evolving from chains to rings with increasing concentration. In amorphous phases, low-concentration carbon exists as isolated atoms/short chains, while high concentrations form graphene-like rings. Carbon doping induces shorter Sb-C/C-C bonds that distort local Sb structures, increasing three-coordinated Sb atoms and disrupting crystalline order. This structural modification suppresses crystallization and elevates crystallization temperatures. Additionally, carbon doping breaks resonant bonding in Sb, generating lone-pair electrons that enhance resistivity and reduce switching power. High-concentration carbon rings create stable van der Waals voids that fragment Sb domains, mimicking ultrathin Sb stabilization effects. Our findings demonstrate that carbon concentration controls atomic configurations in SbC materials, enabling optimized phase-change performance through tailored structural and electronic modifications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112915"},"PeriodicalIF":2.4,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144894492","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}