Chemical Physics Letters最新文献

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EMD simulations for visualization of torsional strain dynamics in the γ subunit of ATP synthase ATP合酶γ亚基扭转应变动力学可视化的EMD模拟

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-13 DOI: 10.1016/j.cplett.2026.142652

Sunil Nath , Himanshu Chandola

Understanding how molecular motors transduce energy is central to all living systems and is a fundamentally important area in biology and physical chemistry. However, the complex problems in unraveling their working mechanism have proved extremely challenging, given their molecular size (nm, with molecular mass up to a million daltons), timescale (fs to ms), and changes in multiple interactions and dynamics during their mechanochemical cycle. For systems that have a solid-state physical nature, i.e. where the machines are mechanical, it is suggested that engineering-based computational approaches afford simplification that make them amenable to physical analysis. In this spirit, Engineering Molecular Dynamics (EMD) simulations were performed on bovine mitochondrial F₁ – ATPase, nature's smallest rotary motor. The bottom residues of the γ subunit interacting with the polar loop of the c subunits of F_O were rotated counterclockwise as well as clockwise. The simulations verify previous proposals that the γ subunit of ATP synthase behaves in a torsional manner, and hence the top of γ does not move smoothly but rather rotates differentially with respect to the bottom. The torsional strain patterns in the central γ-shaft/rotor on counterclockwise rotation when viewed from F₁ are visualized as a function of angle and time. Upon clockwise rotation of the bottom of the γ subunit when viewed from the F₁ side, uncoiling of the left-handed coiled coil of γ was observed, indicating that ATP synthesis cannot occur when γ is rotated in the clockwise sense. The results have implications for molecular mechanisms of ATP synthesis. The work also offers a coarse-grained approach for simulation of mechanochemical processes that achieves a reduction in the degrees of freedom by focusing on the dynamical mechanical response and behavior of the biological system. Some potential applications in nanotechnology-based design of intrinsically nonequilibrium protein mechanochemical devices are discussed.

了解分子马达如何传递能量是所有生命系统的核心，也是生物学和物理化学的一个重要领域。然而，考虑到它们的分子大小（纳米，分子质量高达一百万道尔顿）、时间尺度（fs到ms）以及在其机械化学循环过程中多种相互作用和动力学的变化，揭示它们的工作机制的复杂问题已被证明是极具挑战性的。对于具有固态物理性质的系统，即机器是机械的，建议基于工程的计算方法提供简化，使其适合物理分析。本着这种精神，工程分子动力学（EMD）模拟牛线粒体F1 - atp酶，自然界最小的旋转马达。与FO的c亚基极性环相互作用的γ亚基的底部残基分别顺时针和逆时针旋转。模拟验证了先前的建议，即ATP合成酶的γ亚基以扭转方式表现，因此γ的顶部并不平滑移动，而是相对于底部旋转不同。从F1上看，逆时针旋转时，中心γ轴/转子的扭转应变模式是角度和时间的函数。当从F1侧顺时针旋转γ亚基底部时，观察到γ的左旋盘绕线圈展开，表明当γ顺时针旋转时不能发生ATP合成。研究结果对ATP合成的分子机制具有重要意义。这项工作还为机械化学过程的模拟提供了一种粗粒度的方法，通过关注生物系统的动态机械响应和行为来实现自由度的降低。讨论了基于纳米技术设计本质非平衡蛋白机械化学器件的一些潜在应用。

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引用次数: 0

Theoretical study on molecular design and optoelectronic properties of HLCT states based on naphthalenebis[2,3-d]thiadiazole emission centers 基于萘二[2,3-d]噻二唑发射中心的HLCT态分子设计及光电性质的理论研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-01 DOI: 10.1016/j.cplett.2025.142629

Huimin Yang , Honghui Guo , Yuang Yang , Xiaomin Yin , Yuyu Pan , Li Fan , Bing Yang

In the OLED field, HLCT luminescent materials have become a research focus due to their high exciton utilization achieved through high-energy-level hot exciton RISC. This study first explored the optoelectronic properties of three D-A-D type HLCT molecules, followed by the design of four novel molecules and their optoelectronic performance analysis via multiscale calculations. The findings reveal that: Nz centers ensure the T₁-T₂ gap，thiophene bridges enhance fluorescence, extended π-skeletons promote aggregation-induced emission These insights provide innovative design strategies for highly efficient red HLCT materials.

在OLED领域，通过高能量热激子RISC实现的高激子利用率使HLCT发光材料成为研究热点。本研究首先探索了三种D-A-D型HLCT分子的光电性能，随后设计了四种新型分子，并通过多尺度计算分析了它们的光电性能。研究结果表明：Nz中心保证了T1-T2间隙，噻吩桥增强了荧光，扩展的π骨架促进了聚集诱导发射，这些发现为高效的红色HLCT材料提供了创新的设计策略。

引用次数: 0

Hybrid functionals evaluate the visible light transparency and p-type electrical conductivity of group IA atoms doped ZnS 杂化官能团评价了掺杂ZnS的IA族原子的可见光透明度和p型电导率

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2025-12-24 DOI: 10.1016/j.cplett.2025.142617

Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan

Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 10¹⁷ cm⁻³ induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 10¹⁹ cm⁻³. Group IA atoms substituting Zn are shallow p-type defects, LiS₂, NaS₂, K₂S and RbS₃ are ideal dopants sources. Fermi level pinning implies only K_Zn is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.

透明导电材料（TCMs）在光电子学中是至关重要的。研究了ZnS的可见光透明度和p型电导率。可见光透过率为80%，厚度为1000.0 nm。p型电导率为1.60 S/cm，空穴密度为5.34 × 1017 cm−3。非平衡方案在5.34 × 1019 cm−3时将p型电导率提高到121 S/cm。取代Zn的IA族原子为浅p型缺陷，LiS2、NaS2、K2S和RbS3是理想的掺杂源。费米能级钉住意味着仅用TE方案制备KZn，最小形成能为2.33 eV。

引用次数: 0

CaMgFe-layered double hydroxide with optimal iron loading for high-efficiency cadmium removal: Mechanisms, multifunctionality, and regenerability 具有最佳铁负载的camgfe层状双氢氧化物用于高效除镉：机制，多功能和可再生性

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-05 DOI: 10.1016/j.cplett.2026.142634

Zhou Zhang , Xilin Chai , Yubing Duan , Haiying Wei , Hongyan Zhong , Yaozong Chen , Zhihui Yang , Runhua Chen

The development of efficient, cost-effective adsorbents for cadmium remediation is imperative for environmental protection and public health. In this study, CaMg(Fe)-layered double hydroxides (CMF) were successfully synthesized via a co-precipitation method and subsequently utilized for the effective removal of Cd(II) from aqueous solutions. Structural characterization revealed that CMF-4 with optimal iron loading (n Fe³⁺: n(Ca²⁺ + Mg²⁺ + Fe³⁺) = 0.20) possessed well-ordered lamellar structures with enhanced active site accessibility. The material exhibited excellent pH adaptability (2–6), where interlayer cation release facilitated Cd(II) uptake through ion exchange and surface complexation. CMF-4 achieved a maximum Langmuir adsorption capacity of 214.31 mg/g at 25 °C (pH 4), with XPS analysis confirming Cd(II) immobilization as stable Cd(OH)₂ and CdCO₃ species. Notably, the adsorbent showed multifunctional capabilities, effectively removing PO₄³⁻ (122 mg/g), Pb(II) (923 mg/g), Zn(II) (222 mg/g), and Cu(II) (372 mg/g). Regeneration studies demonstrated excellent reusability, highlighting CMF-LDHs' potential for practical wastewater treatment applications. Overall, CMF-4 is a highly effective Cd(II) adsorbent, and our findings provide fundamental insights into LDH-based heavy metal remediation while offering a sustainable solution for water purification.

开发高效、经济的镉修复吸附剂对环境保护和公众健康至关重要。在本研究中，通过共沉淀法成功合成了CaMg（Fe）层状双氢氧化物（CMF），并将其用于有效去除水溶液中的Cd（II）。结构表征表明，最佳铁负载（n Fe3+: n(Ca2+ + Mg2+ + Fe3+) = 0.20）的CMF-4具有有序的片层结构，增强了活性位点的可及性。该材料表现出优异的pH适应性（2-6），其中层间阳离子释放通过离子交换和表面络合促进了Cd（II）的吸收。CMF-4在25°C （pH 4）下的最大Langmuir吸附量为214.31 mg/g， XPS分析证实Cd（II）固定化是稳定的Cd（OH）₂和CdCO₃物质。值得注意的是，该吸附剂具有多功能吸附能力，可有效去除硫酸铵3−(122 mg/g)、铅（II）（923 mg/g）、锌（II）（222 mg/g）和铜（II）（372 mg/g）。再生研究显示了优异的可重复使用性，突出了CMF-LDHs在实际废水处理应用中的潜力。总的来说，CMF-4是一种高效的Cd（II）吸附剂，我们的研究结果为基于ldh的重金属修复提供了基础见解，同时为水净化提供了可持续的解决方案。

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引用次数: 0

Performance regulation and mechanism analysis of LaFeO3 nanostructured electrode materials supercapacitors based on doping engineering 基于掺杂工程的LaFeO3纳米电极材料超级电容器性能调控及机理分析

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-05 DOI: 10.1016/j.cplett.2026.142637

Xin Sun, Xu Guo, Lei Wang, Yamei Zhang, Songtao Dong

Electrochemical analysis indicates that when the current density is 1 A·g⁻¹, the specific capacitance of the La_0.85Ca_0.15FeO₃ electrode reaches 451 F/g. This specific value is 2.7 times greater than the specific capacitance of the undoped LaFeO₃ electrode. Furthermore, when the power density reaches 1000 W·kg⁻¹, the energy density of the symmetrical supercapacitor prepared with La_0.85Ca_0.15FeO₃ reaches 23 Wh·kg⁻¹. In addition, it also features excellent cycling stability. After 6000 charge and discharge cycles, it still maintains 95 % of the starting capacitance. This study introduces an effective doping engineering method, aiming to promote the development of electrode materials for energy storage applications.

电化学分析表明，当电流密度为1 A·g−1时，La0.85Ca0.15FeO3电极的比电容达到451 F/g。该比容是未掺杂LaFeO3电极比容的2.7倍。当功率密度达到1000 W·kg−1时，La0.85Ca0.15FeO3制备的对称超级电容器的能量密度达到23 Wh·kg−1。此外，它还具有出色的循环稳定性。经过6000次充放电循环后，仍保持起动电容的95%。本研究引入了一种有效的掺杂工程方法，旨在促进储能电极材料的发展。

引用次数: 0

A dual confinement effect in molecular sieve and MOFs jointly enwrapped Pt nanocatalysts for high chemo-selective hydrogenation of cinnamaldehyde 分子筛和mof复合包裹Pt纳米催化剂的双重约束效应用于肉桂醛的高化学选择性加氢

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-02 DOI: 10.1016/j.cplett.2025.142633

Jiahong Liu, Tao Yuan, Jinhong Zhang, Yifan Ji, Yongjia Zhang, Derong Liu, Wei Xiong

The selective hydrogenation of cinnamaldehyde to cinnamyl alcohol persists as a significant challenge, primarily due to the thermodynamic preference for CC bond activation. This study engineered a dual-constraint synergistic catalytic system by encapsulating Co-H₃NTB metal-organic frameworks within 4 A zeolite. Within this architecture, Co²⁺ serves as a selective CO bond activation site through its Lewis acidic sites. This hierarchical confinement structure optimizes mass transfer pathways and stabilizes the active species, ultimately achieving an impressive 86.7 % conversion rate alongside 93.8 % selectivity for cinnamyl alcohol. This work presents a rationally designed confinement strategy for achieving highly efficient, chemically selective hydrogenation reactions.

肉桂醛选择性加氢到肉桂醇仍然是一个重大的挑战，主要是由于CC键激活的热力学偏好。该研究通过将Co-H₃NTB金属有机框架包封在4a沸石内，设计了一种双约束协同催化体系。在这个结构中，Co2+通过它的刘易斯酸位点作为一个选择性的CO键激活位点。这种分级约束结构优化了传质途径，稳定了活性物质，最终实现了令人印象深刻的86.7%的转化率和93.8%的肉桂醇选择性。这项工作提出了一个合理设计的限制策略，以实现高效，化学选择性氢化反应。

引用次数: 0

MOF derived Ag₂S/ZnIn₂S₄@TiO₂@carbon composite with enhanced photocatalytic performance for degradation of tetracycline MOF衍生的Ag₂S/ZnIn₂S₄@TiO₂@碳复合材料降解四环素的光催化性能增强

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2025-12-30 DOI: 10.1016/j.cplett.2025.142632

Ye Zhang, Xiaobing Yang

Recently, the overuse of tetracycline (TC) has caused persistent adverse effects on both ecological environment and human health. It needs to develop effective methods for removing TC from water. Herein, Ag₂S/ZnIn₂S₄@TiO₂@carbon was successfully synthesized and used as catalyst for degradation of TC. The influence of Ag₂S and ZnIn₂S₄ on the photocatalytic activity of TiO₂@carbon were investigated. The results show that the Ag₂S/ZnIn₂S₄@TiO₂@carbon achieved a photocatalytic degradation efficiency of 98.73 %. Moreover, the photocatalytic activity of Ag₂S/ZnIn₂S₄@TiO₂@carbon remained nearly unchanged after four consecutive cycles, with only a 3.2 % decrease in degradation efficiency. Finally, the degradation mechanism of TC over Ag₂S/ZnIn₂S₄@TiO₂@carbon was elucidated.

近年来，四环素的过度使用对生态环境和人体健康造成了持续的不良影响。需要开发有效的去除水中TC的方法。本文成功合成了Ag2S/ZnIn2S4@TiO2@碳，并将其用作降解TC的催化剂。研究了Ag2S和ZnIn2S4对TiO2@carbon光催化活性的影响。结果表明，Ag2S/ZnIn2S4@TiO2@碳的光催化降解效率为98.73%。此外，Ag2S/ZnIn2S4@TiO2@碳的光催化活性在连续4个循环后几乎保持不变，降解效率仅下降3.2%。最后，阐明了TC在Ag2S/ZnIn2S4@TiO2@碳上的降解机理。

引用次数: 0

Optimizing performance of osmotic energy conversion with funnel-shaped nanopores 漏斗状纳米孔渗透能转换性能的优化

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-08 DOI: 10.1016/j.cplett.2026.142635

Himayat Imran Khan , Yujie Zhao , Hongwen Zhang , Yinghua Qiu

The performance of osmotic energy conversion (OEC) was investigated theoretically using funnel-shaped nanopores, considering that the stem part enables selective ion transport, and the conical part provides mechanical support. Impacts of the pore geometry and surface charge density on the OEC performance are studied under various salinity gradients. The largest electrical power is achieved based on the balance between ionic selectivity and permeability, corresponding to the optimal geometry structure of nanopores. Exterior surface charges on the low-concentration side can effectively enhance the OEC performance. The effective charged width of ∼250 nm provides an important design parameter for porous membranes.

从理论上研究了漏斗状纳米孔的渗透能转换（OEC）性能，考虑到管状部分提供选择性离子传输，锥形部分提供机械支撑。研究了不同盐度梯度下孔隙几何形状和表面电荷密度对OEC性能的影响。最大的电功率是基于离子选择性和渗透性之间的平衡，对应于纳米孔的最佳几何结构。低浓度侧的外表面电荷可以有效地提高OEC性能。有效带电宽度为~ 250 nm提供了一个重要的多孔膜设计参数。

引用次数: 0

A theoretical study of non-adiabatic processes in the photodissociation of the palladium dichloride anion, PdCl2− 二氯化钯阴离子PdCl2 -光解非绝热过程的理论研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2026-01-12 DOI: 10.1016/j.cplett.2026.142654

Yuzuru Kurosaki, Morihisa Saeki

We theoretically investigate photodissociations of the gas-phase palladium dichloride anion, PdCl₂⁻. Visible photodissociation mass spectrometry revealed that the main dissociation channel yields chloride anion (PdCl + Cl⁻), but our previous calculations based on a linear-geometry model did not explain the observation. In this study bent geometries are considered and absorption spectra and potential energies are calculated using the MRCI method. It is found that the computational results agree with the observed absorption spectrum and dissociation product. It is worth noting that non-adiabatic transitions between excited-state potential curves are found to play a key role in the photodissociation process.

我们从理论上研究了气相二氯化钯阴离子PdCl2−的光解。可见光解质谱分析显示，主要的解离通道产生氯阴离子（PdCl + Cl−），但我们之前基于线性几何模型的计算并不能解释这一观察结果。在本研究中，考虑了弯曲几何形状，并使用MRCI方法计算了吸收光谱和势能。计算结果与观察到的吸收光谱和解离产物相吻合。值得注意的是，发现激发态电位曲线之间的非绝热跃迁在光解过程中起着关键作用。

引用次数: 0

Achieving spectroscopic accuracy in first-principles studies of transition metal-containing species: ScF, ScCl, YF, and YCl 在含过渡金属的物质：ScF， ScCl， YF和YCl的第一性原理研究中实现光谱精度

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-03-01 Epub Date: 2025-12-29 DOI: 10.1016/j.cplett.2025.142628

Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik

The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm⁻¹, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.

先前已证明其在描述含镧系双原子的光谱和热化学方面的有效性的Feller-Peterson-Dixon复合计算方案[J]。化学。理论计算。13(2017)5240]，以稍微修改的形式应用于其较轻的类似物-钪和单卤化钇。该方案被证明能够预测这些分子的键长和振动频率，误差小于0.0005 Å和1 cm−1，即具有“光谱”精度。ScF、YF和YCl的偶极矩计算值与实验值相差小于0.01 D， ScCl的偶极矩预测值为2.606 D。

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