Chemphyschem最新文献_第3页

The Reactivity of Haloalkanes on Superatomic Niobium Clusters: Demethylation versus Dehydrogenation 卤代烷在超原子铌簇上的反应性：去甲基化与脱氢。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-24 DOI: 10.1002/cphc.70573

Demiao Ma, Xin Lei, Jianglu Yuan, Klavs Hansen, Zhixun Luo

引用次数: 0

Photoelectron Imaging Spectroscopy of Ta4On− (n = 0–9) Clusters Ta4On - (n = 0-9)簇的光电子成像光谱。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-24 DOI: 10.1002/cphc.70568

Bin Huo, Ning-Zheng Li, Zi-Yu Li, Qing-Yu Liu, Sheng-Gui He

{"title":"Photoelectron Imaging Spectroscopy of Ta4On− (n = 0–9) Clusters","authors":"Bin Huo, Ning-Zheng Li, Zi-Yu Li, Qing-Yu Liu, Sheng-Gui He","doi":"10.1002/cphc.70568","DOIUrl":"10.1002/cphc.70568","url":null,"abstract":"The structural and electronic properties of oxygen-deficient Ta4On− (n = 0–9) clusters were investigated using cryogenic photoelectron imaging spectroscopy in combination with density functional theory calculations. The electron affinities of neutral Ta4On (n = 0–4) are measured to be 1.107 ± 0.005, 1.340 ± 0.005, 1.302 ± 0.005, 1.485 ± 0.005 and 1.419 ± 0.005 eV, respectively. The symmetric Ta–Ta stretching frequencies are measured as 169 cm−1 for Ta4O2− and 145 cm−1 for Ta4O4−, while an asymmetric Ta–Ta stretching at 129 cm−1 was identified for Ta4O3−. Structural analysis reveals oxygen atoms preferentially occupy bridging sites on the tetrahedral Ta4 framework core, with terminal coordination becoming favorable only at relatively high oxygen content. A pronounced odd–even alternation in the adiabatic detachment energies was observed for n = 1–4. Orbital delocalization index analysis reveals that this oscillation originates from variations in the localization of the highest occupied molecular orbital, leading to stronger electron binding in odd-n clusters. Benchmarking against high-quality spectroscopic data shows that the BP86 functional yields a robust description of the electronic structure of these clusters, whereas commonly employed hybrid functionals show significant deviations.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149036277","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

Collection and Analysis of High Temperature-Resolution 57Fe Mössbauer Spectroscopy for Detailed Iron Mineral Characterisation 高温分辨率57Fe Mössbauer光谱的采集与分析，用于详细的铁矿物表征。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-23 DOI: 10.1002/cphc.70557

Andrew R. C. Grigg, James M. Byrne, Ruben Kretzschmar

{"title":"Collection and Analysis of High Temperature-Resolution 57Fe Mössbauer Spectroscopy for Detailed Iron Mineral Characterisation","authors":"Andrew R. C. Grigg, James M. Byrne, Ruben Kretzschmar","doi":"10.1002/cphc.70557","DOIUrl":"10.1002/cphc.70557","url":null,"abstract":"57Fe Mössbauer spectroscopy is a powerful technique for determining the oxidation state and magnetic properties of Fe-bearing materials. Since magnetic properties are temperature dependent, Mössbauer spectra are often collected at multiple temperatures, especially around characteristic transition points such as the magnetic blocking temperature. Mössbauer data acquisition times are slow, sometimes taking >24 h to achieve high signal-to-noise ratios (SNR), which limits the number of spectra that can be collected. Here we propose an alternative approach, measuring profiles with high temperature resolution (e.g. 1 K temperature steps) but lower SNR. Using ferrihydrite with varying crystallinity as examples, we revealed mineralogical properties with increased detail even without large increases in the total acquisition time. The temperature dependence of the hyperfine parameters was clearly revealed in qualitative analysis, while simultaneous quantitative analysis of the spectra in both the temperature and energy domains revealed details about the distribution of particle crystallinity in pure ferrihydrite and mixed-phase samples. This approach will improve the measurement of temperature-dependent mineral properties, enabling analysis of blocking temperature distributions, improving the interpolation of hyperfine parameters in temperature profiles and aiding the discrimination of overlapping spectra in mixed-phase samples.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.70557","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030058","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

Planar Tetracoordinate Hydrogen Stabilized Within Alkali Metal–Halogen Frameworks 平面四配位氢在碱金属-卤素框架中的稳定。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-23 DOI: 10.1002/cphc.70570

Dumer S. Sacanamboy, Williams García-Argote, Osvaldo Yáñez, Carlos Cárdenas, Elkin A. Tilvez, Lina M. Ruiz, Luis Leyva-Parra, William Tiznado

{"title":"Planar Tetracoordinate Hydrogen Stabilized Within Alkali Metal–Halogen Frameworks","authors":"Dumer S. Sacanamboy, Williams García-Argote, Osvaldo Yáñez, Carlos Cárdenas, Elkin A. Tilvez, Lina M. Ruiz, Luis Leyva-Parra, William Tiznado","doi":"10.1002/cphc.70570","DOIUrl":"10.1002/cphc.70570","url":null,"abstract":"A D4h screening of the 25 H©M4X4− combinations (M = Li–Cs; X = F–At), followed by unbiased global-minimum searches on the nine vibrationally stable candidates, reveals eight previously unreported planar tetracoordinate hydrogen (ptH) global minima adopting D4h symmetry, bringing the total number of known D4h ptH clusters in the alkali-metal–halogen family to nine. Born–Oppenheimer molecular dynamics confirms dynamic stability at 300 K across the entire series, with thermal isomerization observed at 600 K in three of the nine clusters. In all cases, the central hydrogen carries a substantial negative charge and is stabilized predominantly by electrostatic H−···M+ interactions, while the peripheral M–X framework compensates the intrinsic metal–metal repulsion and preserves the planar arrangement. Although a small non-Coulombic contribution exists within the M–X framework, multicenter bonding plays no significant role in the stabilization of the central hydrogen. The magnetic response is dominated by localized diatropic vortices at the atomic cores, with no evidence of a global ring current, confirming the nonaromatic character of these assemblies. These results reframe ptH stabilization within a predominantly electrostatic framework and provide a predictive framework for further expansion of this emerging family.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030078","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

Structure, Dynamics, Interaction Energies, and Liquid/Vapor Equilibria in Dialkylcarbonates 二烷基碳酸酯的结构、动力学、相互作用能和液/气平衡。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-23 DOI: 10.1002/cphc.70578

Nadezhda A. Andreeva, Vitaly V. Chaban

{"title":"Structure, Dynamics, Interaction Energies, and Liquid/Vapor Equilibria in Dialkylcarbonates","authors":"Nadezhda A. Andreeva, Vitaly V. Chaban","doi":"10.1002/cphc.70578","DOIUrl":"10.1002/cphc.70578","url":null,"abstract":"We discuss a systematic investigation into the liquid/vapor equilibria and interfacial properties of a homologous series of dialkyl carbonates (DACs), specifically dimethyl carbonate (D1C), diethyl carbonate (D2C), dipropyl carbonate (D3C), and dibutyl carbonate (D4C), using classical molecular dynamics simulations (CMDs). Simulations were performed over a temperature range of 350–450 K to elucidate the impact of alkyl chain length on the thermodynamic, liquid/vapor, and transport properties. Our results demonstrate that saturated vapor pressures decrease uniformly with increasing alkyl chain length, ranging from 6.0 bar for D1C to 0.56 bar for D4C at 450 K. Smooth adjustment of DAC volatility is useful to offer the most suitable solvent and conditions. Specific liquid densities decreased with both increasing temperature and chain length, with D1C exhibiting the highest thermal expansivity, 2.2 × 10−3 1/K. Translational dynamics reveal a strong temperature dependence and a systematic decrease in molecular mobility as the chain length grows. Electrostatic interactions dominate the structural and dynamical properties of DACs, thanks to large partial charges on the headgroup. The rendered results are of fundamental importance to understand DACs at elevated temperatures.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030118","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

A Comparative Study of Multiwalled WS2 Nanotubes Using Universal Machine Learning Interatomic Potentials and an Atomistic Force Field 基于通用机器学习原子间势和原子力场的多壁WS2纳米管的比较研究。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-23 DOI: 10.1002/cphc.70575

Andrei V. Bandura, Robert A. Evarestov, Alexei Kuzmin, Sergey I. Lukyanov, Anton V. Domnin, Oleg S. Butorlin

引用次数: 0

Hydrophobic Natural Deep Eutectic Solvents for Sustainable CO2 Capture: Molecular Insights From Multiscale Modeling 可持续二氧化碳捕获的疏水天然深共晶溶剂：来自多尺度建模的分子见解。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-21 DOI: 10.1002/cphc.70569

Nuria Aguilar, Sara Rozas, Pedro A. Marcos, Alfredo Bol, Santiago Aparicio

{"title":"Hydrophobic Natural Deep Eutectic Solvents for Sustainable CO2 Capture: Molecular Insights From Multiscale Modeling","authors":"Nuria Aguilar, Sara Rozas, Pedro A. Marcos, Alfredo Bol, Santiago Aparicio","doi":"10.1002/cphc.70569","DOIUrl":"10.1002/cphc.70569","url":null,"abstract":"This research delves into the physicochemical properties and CO2 capture ability of a hydrophobic natural deep eutectic solvent (HNADES) consisting of piperitone (PIP) and linoleic acid in a 1:1 molar ratio. Through a multiscale computational approach involving COSMO-RS calculations, quantum chemistry methods, and molecular dynamics simulations, we demonstrate that the considered system, via the development of strong hydrogen bonding interactions, both homo- and hetero-associations, and in parallel with nonpolar domains through van der Waals interactions, creates a suitable situation for CO2 capture. The nonpolar domains provide space available for accommodating CO2 molecules without interfering with the fluid's hydrogen bonding Gnetwork. Molecular dynamics simulations show that CO2 molecules are adsorbed following a two-step mechanism: first, adsorption at the gas–liquid interface, and second, subsequent migration into the bulk liquid. Upon exposure to a simulated flue gas, the HNADES is significantly selective toward CO2, which permeates the fluid, with N2 and O2 molecules remaining predominantly, in the gas phase. The desorption of the adsorbed CO2 is possible after a heating process, thus enabling sorption–desorption cycles for practical use. This sorbent has advantages of being eco-friendly, having zero vapor pressure, and low water solubility, which makes it an optimal candidate for being involved in sustainable carbon capture technologies.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13593400/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149015804","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

The Importance of Thermodynamic Data for Pyrrole Pyrolysis and Combustion Chemistry 热力学数据对吡咯热解和燃烧化学的重要性。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-20 DOI: 10.1002/cphc.70563

Atmadeep Bhattacharya, Kari Laasonen, Ossi Kaario, Alexander A. Konnov

{"title":"The Importance of Thermodynamic Data for Pyrrole Pyrolysis and Combustion Chemistry","authors":"Atmadeep Bhattacharya, Kari Laasonen, Ossi Kaario, Alexander A. Konnov","doi":"10.1002/cphc.70563","DOIUrl":"10.1002/cphc.70563","url":null,"abstract":"In this work, the CCSD(T)/Extrapolate(3/4,def2)//PBE0/def2-QZVP levels of theory were utilized in ORCA 6.1.1 to derive enthalpy and entropy of formation at 298.15 K for 32 species that include both radicals and stable molecules relevant to the pyrolysis and combustion of pyrrole. The comparison revealed major discrepancies in thermochemical data of species like allyloxy cyanide, cis-formimidoyl, cyanomethylidyne, cyano-propen-2yl radical, cyano-propen-4yl radical, carbonyl cyanide, and propionitrile primary radical. The effects of the thermochemical data computed in this work on the performance of Pelucchi et al. (Energy & Fuels, 2021) and Konnov et al. (Proceedings of the Combustion Institute, 2024) mechanisms were assessed. It was found that the updated thermochemical data improved the mole fraction predictions of certain species (e.g., hydrogen cyanide and acetylene) during the pyrolysis of pyrrole. However, an opposite trend of predictive performance deterioration was observed for species like acetonitrile during both pyrolysis and combustion (<math></math> = 0.5, 1, and 2) of pyrrole. In some cases, one model’s performance improved, whereas the other’s deteriorated. Therefore, this study reveals the significance of simultaneously improving the accuracy of both thermodynamic and reaction parameters of future pyrrole combustion chemistry models.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13590417/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149012142","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

Probing Salt-Induced Changes in the Self-Assembly Behavior of Gemini Surfactants Using Scattering and Spectroscopic Techniques 利用散射和光谱技术探测盐诱导Gemini表面活性剂自组装行为的变化

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-13 DOI: 10.1002/cphc.70564

Mayursing Girase, Zeya Arshi Zamir, Debabrata Seth, Ketan Kuperkar, Pratap Bahadur

{"title":"Probing Salt-Induced Changes in the Self-Assembly Behavior of Gemini Surfactants Using Scattering and Spectroscopic Techniques","authors":"Mayursing Girase, Zeya Arshi Zamir, Debabrata Seth, Ketan Kuperkar, Pratap Bahadur","doi":"10.1002/cphc.70564","DOIUrl":"https://doi.org/10.1002/cphc.70564","url":null,"abstract":"This study investigates how Gemini surfactants (GSs) with varying alkyl chain lengths and spacer architectures regulate interfacial behavior, self-assembly, and the photophysical response of Merocyanine 540 (MC540) in aqueous media. Tensiometric measurements demonstrate that increasing hydrophobic chain length leads to a systematic decrease in critical micelle concentration (CMC), accompanied by reduced surface tension and enhanced surface pressure, indicating more efficient interfacial adsorption at 30 °C. An increase in spacer length lowers the CMC, reflecting its influence on aggregation behavior. Dynamic light scattering (DLS) and small-angle neutron scattering (SANS) reveal anisotropic micellar assemblies whose dimensions increase with hydrophobicity, whereas longer spacers introduce conformational flexibility, resulting in smaller aggregates, as observed for the 10-8-10. Salt addition alters micellar organization: NaBr induces micellar swelling through electrostatic screening, while NaSal promotes micellar elongation via specific counterion binding. Encapsulation of MC540 within GS micelles produces red shifts in absorption and emission spectra (λmax ~ 561–566 nm; λem ~ 580–584 nm) relative to water, consistent with the J-type aggregation. Time-resolved fluorescence measurements show multiexponential decays (0.1–2.5 ns), reflecting heterogeneous dye microenvironments, with average lifetimes increasing for GSs with longer alkyl chains. Overall, the results demonstrate that micellar architecture and salt environment jointly govern the photophysical behavior of MC540.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 18","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950557","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

Poly(urethane Methacrylate)–Lignin (PUM–Lig) Microspheres: Synthesis, Characterization, and Their Application in Metal Ions and Dye Adsorption 聚甲基丙烯酸氨基甲酸酯木质素微球的合成、表征及其在金属离子和染料吸附中的应用

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-09-10 DOI: 10.1002/cphc.70558

Monika Wawrzkiewicz, Beata Podkościelna, Anna Wołowicz, Bogdan Tarasiuk

{"title":"Poly(urethane Methacrylate)–Lignin (PUM–Lig) Microspheres: Synthesis, Characterization, and Their Application in Metal Ions and Dye Adsorption","authors":"Monika Wawrzkiewicz, Beata Podkościelna, Anna Wołowicz, Bogdan Tarasiuk","doi":"10.1002/cphc.70558","DOIUrl":"10.1002/cphc.70558","url":null,"abstract":"In this study, poly(urethane methacrylate) (PUM)–lignin (Lig) polymeric adsorbent in the form of microspheres was synthesized and evaluated for the removal of metal ions such as Cu(II), Ni(II), Zn(II), and C.I. Basic Yellow 40 (BY40) dye from aqueous solutions. The performance of the PUM adsorbent without lignin was also described. PUM and PUM–Lig were characterized by differential scanning calorimetry (DSC), thermogravimetric analysis (TG), attenuated total reflectance Fourier transform infrared spectroscopy (ATR/FT-IR), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS), to confirm the successful incorporation of lignin and to assess their thermal stability, chemical structure, morphology, and surface properties. Equilibrium uptake of Cu(II), Ni(II), Zn(II), and BY40 was described by the Freundlich isotherm model rather than the Langmuir, Temkin, or Dubinin–Radushkevich ones with the following affinity: Cu(II) > Zn(II) > BY40 > Ni(II). The experimental equilibrium sorption capacities ranged from 78.0 to 152.2 mg/g. The effect of NaCl, Na2SO4, and surfactants CTAB, TX100 on Cu(II), Ni(II), Zn(II), and BY40 was investigated. The effective desorption of Cu(II) and BY40 from adsorbents was performed using 1 M HCl, 1 M H2SO4, 1 M HNO3, and 1 M HCl or 1 M NaCl in 50% v/v methanol.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 17","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148929015","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