Journal of Molecular Liquids最新文献_第10页

Lubricating abilities of choline amino acid ionic liquids as neat lubricants and additives for aluminum-steel contacts 胆碱氨基酸离子液体作为纯润滑剂和铝-钢接触添加剂的润滑性能

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2025.129211

D.K. Kiboi , L. Stoll , C.M. Mandava , M.G. Coleman , F. Mangolini , P. Iglesias

Lubrication for aluminum-steel contacts remains a critical yet underexplored area in tribology, especially under boundary conditions. This study examines three environmentally friendly choline-based protic ionic liquids (PILs): choline glycine [CHO][GLY], choline alanine [CHO][ALA], and choline lysine [CHO][LYS], as neat lubricants and as 1 wt% additives in a fully formulated oil to determine how molecular structure governs friction, wear, and tribochemical film formation at the aluminum-steel interface. Reciprocating sliding tests were conducted using a ball-on-disk configuration at varying loads. Friction coefficients were recorded in real time, while post-test wear characterization measurements were performed to assess tribochemical transformations. The results revealed that, when used as neat lubricants, the structure of the anion strongly influences friction-reducing and anti-wear performance. The short alkyl chain in the anions of [CHO][GLY] and [CHO][ALA] does not lead to the formation of an effective boundary layer, and the resulting hard/hard contact between sliding asperities leads to the pronounced formation of carbonaceous, disordered films. In contrast, the long alkyl chain in the anions of [CHO][LYS] leads to the generation of a boundary film upon confinement that reduces wear, while minimizing hard/hard contact and the tribochemical reaction of the PIL. As oil additives, all PILs improved wear resistance relative to the base oil, with reductions of up to ∼33 % at high loads, accompanied by more stable friction responses. The findings provide a pathway for designing task-specific lubricants for lightweight metal interfaces, with implications for the automotive, aerospace, and manufacturing sectors, which are focused on energy efficiency and environmental sustainability.

铝-钢接触的润滑仍然是摩擦学中一个关键但尚未开发的领域，特别是在边界条件下。本研究考察了三种环境友好的基于胆碱的质子离子液体（PILs）：胆碱甘氨酸[CHO][GLY]、胆碱丙氨酸[CHO][ALA]和胆碱赖氨酸[CHO][LYS]，作为纯润滑剂和在完全配方油中添加1wt %的添加剂，以确定分子结构如何影响铝-钢界面的摩擦、磨损和摩擦化学膜的形成。在不同载荷下，采用球盘结构进行往复滑动试验。实时记录摩擦系数，同时进行测试后的磨损特性测量，以评估摩擦化学转化。结果表明，当用作纯润滑剂时，阴离子的结构对减摩和抗磨性能有很大影响。[CHO][GLY]和[CHO][ALA]阴离子中的短烷基链不会导致有效边界层的形成，从而导致滑动凸起之间的硬/硬接触导致明显的碳质无序薄膜的形成。相比之下，[CHO][LYS]阴离子中的长烷基链导致约束时产生边界膜，从而减少磨损，同时最大限度地减少硬/硬接触和PIL的摩擦化学反应。与基础油相比，作为油添加剂，所有的PILs都提高了耐磨性，在高负荷下可降低高达33%的耐磨性，同时具有更稳定的摩擦响应。这一发现为设计针对轻量化金属界面的特定任务润滑油提供了一条途径，对关注能源效率和环境可持续性的汽车、航空航天和制造业具有重要意义。

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引用次数: 0

Development and characterization of a polymeric nanocomposite based on hydroxyethyl cellulose with montmorillonite and bioactive glass nanostructures for bone regeneration 基于羟乙基纤维素、蒙脱土和生物活性玻璃纳米结构的骨再生聚合物纳米复合材料的研制与表征

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2026.129232

Daniel Moro Druzian , Giovana Kolinski Cossettin Bonazza , Alencar Kolinski Machado , Yolice Patricia Moreno Ruiz , Giovani Pavoski , Jorge Alberto Soares Tenório , Denise Crocce Romano Espinosa , Rúbia Young Sun Zampiva , Marco Rossi , William Leonardo da Silva

Objective: In this study, a novel polymeric nanocomposite (HEC@nMMT/nBV-nMgO) based on hydroxyethyl cellulose (HEC), and montmorillonite and bioactive glass nanostructures (nMMT/nBV-nMgO) as nanoreinforcement was developed. Methods: The HEC@nMMT/nBV-nMgO was developed using an in situ polymerization method followed by freeze-drying for bone regeneration and underwent extensive physical, chemical, mechanical, and biological evaluations. Results: CCRD 2² results indicated an optimal formulation of [HEC] = 1.50 w w⁻¹ and [nMMT/nBV-nMgO] = 0.12 w w⁻¹, aiming to balance mechanical strength and bioactivity. The incorporation of nMMT/nBV-nMgO into the HEC matrix provided enhanced mechanical strength (Young's modulus of 72.524 MPa) with a maximum elongation of 10.09 % based on the actual curve. The HEC@nMMT/nBV-nMgO was non-toxic to OFCOL II cells, increased alkaline phosphatase enzymatic activity during in vitro osteogenic differentiation, and exhibited a stable biodegradation profile of 65.70 % with the release of Si⁴⁺, Al²⁺, F⁻, Mg²⁺, Ca²⁺, Na⁺, K⁺, and PO₄³⁻ ions. Conclusions: The HEC@nMMT/nBV-nMgO provides a novel approach to improve mechanical reinforcement and osteogenic activity without compromising its structure or biocompatibility, making it a potential application for bone regeneration.

目的：以羟乙基纤维素（HEC）、蒙脱土和生物活性玻璃纳米结构（nMMT/nBV-nMgO）为增强材料，制备了一种新型聚合物纳米复合材料（HEC@nMMT/nBV-nMgO）。方法：采用原位聚合法制备HEC@nMMT/nBV-nMgO，然后冷冻干燥用于骨再生，并进行了广泛的物理、化学、机械和生物学评估。结果：CCRD 22结果表明，以平衡机械强度和生物活性为目标，[HEC] = 1.50 w w−1,[nMMT/nBV-nMgO] = 0.12 w w−1的最佳配方。在HEC基体中掺入nMMT/nBV-nMgO可提高HEC基体的机械强度（杨氏模量为72.524 MPa），根据实际曲线，最大伸长率为10.09%。HEC@nMMT/nBV-nMgO对OFCOL II细胞无毒，在体外成骨分化过程中增加碱性磷酸酶酶活性，并表现出65.70%的稳定生物降解谱，释放Si4+， Al2+, F−,Mg2+, Ca2+, Na+， K+和PO43−离子。结论：HEC@nMMT/nBV-nMgO提供了一种新的方法来改善机械加固和成骨活性，而不影响其结构或生物相容性，使其具有骨再生的潜在应用。

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引用次数: 0

Interactions of phthalate plasticizers with model stratum corneum lipid matrix. Langmuir monolayer and X-ray diffraction studies 邻苯二甲酸酯增塑剂与模型角质层脂质基质的相互作用。朗缪尔单层和x射线衍射研究

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2026.129235

Marcin Broniatowski , Konrad Langner , Paweł Wydro

Phthalic acid diesters are produced in megaton quantities and used as plasticizers in the production of PVC and other plastics. Di-(2-ethylhexyl) phthalate (DEHP) is the most typical representative of this group of compounds, produced in the largest quantities. However, this compound exhibits unacceptable toxicity and is being gradually replaced by other o-phthalic acid esters. One of the most important routes of phthalate entry into the body is through the dermal route. To effectively penetrate the skin, phthalates incorporate into the lipid matrix of the stratum corneum, disrupting its structure. In our project, we used ternary lipid Langmuir monolayers as a model of the stratum corneum lipid matrix and studied the interaction of seven commonly used phthalates with this model membrane. We investigated the effect of phthalates on the mechanical properties of the model membranes, their microscopic structure using Brewster angle microscopy, and their crystalline properties using the grazing incident X-ray diffraction technique. Our studies have shown that phthalates with highly branched 2-ethylhexyl and isobranched side chains negatively impact model membranes, causing their fluidization and disintegration. We did not observe these negative phenomena for o-phthalates with unbranched side chains; however, the length of these chains proved to be crucial. Studies have shown that unusual plasticizers, such as terephthalic acid esters or o-phthalates with cyclic substituents, can disrupt the crystalline structure of model membranes. In summary, a comprehensive model of the stratum corneum lipid matrix has been developed, which can be effectively used in the initial stages of research on xenobiotic penetration into the body via the dermal route.

邻苯二甲酸二酯被大量生产，用作PVC和其他塑料的增塑剂。邻苯二甲酸二（2-乙基己基）酯（DEHP）是这类化合物中最典型的代表，产量最大。然而，这种化合物具有不可接受的毒性，正逐渐被其他邻苯二甲酸酯所取代。邻苯二甲酸酯进入人体最重要的途径之一是通过皮肤途径。为了有效地渗透皮肤，邻苯二甲酸盐与角质层的脂质基质结合，破坏其结构。在我们的项目中，我们使用三元脂质Langmuir单层作为角质层脂质基质的模型，研究了七种常用的邻苯二甲酸盐与该模型膜的相互作用。我们研究了邻苯二甲酸盐对模型膜力学性能的影响，用布鲁斯特角显微镜研究了它们的微观结构，用掠入射x射线衍射技术研究了它们的晶体性质。我们的研究表明，具有高支化的2-乙基己基和等支化侧链的邻苯二甲酸盐对模型膜产生负面影响，导致其流化和解体。我们没有观察到这些负现象的邻苯二甲酸盐的未支链侧链；然而，这些链的长度证明是至关重要的。研究表明，不寻常的增塑剂，如对苯二甲酸酯或邻苯二甲酸酯与环取代基，可以破坏模型膜的晶体结构。综上所述，我们已经建立了角质层脂质基质的综合模型，该模型可以有效地用于研究外源性生物通过皮肤途径进入人体的初始阶段。

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引用次数: 0

Investigation of 3,3’-diindolylmethane solubility in 14 solvents from 272.45 to 324.25 K: Experimental measurement, thermodynamic analysis, and molecular simulation 3,3 ' -二吲哚基甲烷在272.45 ~ 324.25 K 14种溶剂中的溶解度研究：实验测量、热力学分析和分子模拟

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2026.129234

Bin Ou , Xiaofang Li , Lemei Huang , Yujiang Ke , Chaohui Che , Yanyan Huang , Zhijia Wang , Xiaobing Liu , Yajun Li , Kui Wu

The solubility of 3,3′-Diindolylmethane in 14 different solvents (272.45–324.25 K) was determined using the gravimetric method. The results show that its solubility increases with rising temperature across the studied solvent range. At 298.15 K, the solubility of 3,3′-Diindolylmethane in the solvents follows the order: 2-pentanone > ethyl acetate > methyl acetate > ethyl formate > acetonitrile > n-pentanol > n-butanol > n-propanol > ethanol > isopropanol > isopentanol > methanol > isobutanol > toluene. Five thermodynamic models were employed to correlate the experimental data, among which the modified Apelblat model provided the best fit. In addition, electrostatic potential energy surface analysis was conducted to preliminarily evaluate possible solute solvent interactions. Results from density functional theory calculations and the KAT-LSER model indicate that 3,3′-Diindolylmethane primarily acts as a hydrogen-bond donor, and its solubility is synergistically influenced by the hydrogen-bond acceptor ability, polarity, and hydrophobicity of the solvents. Furthermore, the mixing thermodynamic properties of the dissolution process were calculated using a Wilson-based model, revealing that the dissolution of 3,3′-Diindolylmethane in the studied solvents is a spontaneous, endothermic, and entropy-driven process.

用重量法测定了3,3′-二吲哚基甲烷在14种不同溶剂（272.45 ~ 324.25 K）中的溶解度。结果表明，在研究的溶剂范围内，其溶解度随温度升高而增大。298.15 K时，3,3′-二吲哚甲烷在溶剂中的溶解度顺序为：2-戊酮>；乙酸乙酯>；乙酸甲酯>；甲酸乙酯>；乙腈>；正戊醇>；正丁醇>；正丙醇>；乙醇>；异丙醇>；异戊醇>；甲醇>；异丁醇>；甲苯。采用5种热力学模型对实验数据进行关联，其中修正的Apelblat模型拟合效果最好。此外，还进行了静电势能表面分析，初步评价了可能的溶质溶剂相互作用。密度泛函理论计算和KAT-LSER模型的结果表明，3,3 ' -二吲哚甲烷主要作为氢键供体，其溶解度受溶剂的氢键受体能力、极性和疏水性的协同影响。此外，利用基于wilson的模型计算了溶解过程的混合热力学性质，揭示了3,3 ' -二吲哚基甲烷在所研究溶剂中的溶解是一个自发的吸热熵驱动过程。

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引用次数: 0

Characterization of Solutol® HS15 and Labrasol® mixed micellar system: Insights into their combined effects on ophthalmic drug delivery systems Solutol®HS15和Labrasol®混合胶束体系的表征：它们在眼科给药系统中的联合作用

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2025.129229

Gaurang Dalsaniya , Sugam Kumar , Vinod K. Aswal , Sadafara A. Pillai

In ophthalmology, considerable attention has been directed toward the development of micellar carriers to improve ocular drug delivery. The present study investigates the influence of Labrasol® on the physicochemical properties of Solutol® HS15 micellar systems with relevance to ocular drug delivery. Mixed micelles were systematically characterized using small-angle neutron scattering (SANS), dynamic light scattering (DLS), cloud point (CP) measurements, viscosity analysis, and UV–visible spectroscopy. Results revealed that Labrasol® significantly reduced the CP of Solutol® HS15, indicating altered micellar stability. SANS and DLS analyzes further demonstrated a marked decrease in micellar size, suggestive of demicellization. Additionally, UV–visible spectroscopy and high-performance liquid chromatography (HPLC) using norfloxacin confirmed enhanced drug solubility in the presence of Labrasol®. Collectively, these findings demonstrate that Labrasol® strongly modulates the morphology, size distribution, and hydration of Solutol® HS15 micelles. This work highlights the critical role of surfactant interactions in determining the behavior of mixed micellar systems and provides valuable insights for designing advanced micellar nanocarriers in ocular drug delivery.

在眼科学中，胶束载体的发展已经引起了相当大的关注，以改善眼部药物输送。本研究探讨Labrasol®对Solutol®HS15胶束系统的理化性质与眼部给药相关的影响。采用小角中子散射（SANS）、动态光散射（DLS）、云点（CP）测量、粘度分析和紫外可见光谱对混合胶束进行了系统表征。结果显示Labrasol®显著降低了Solutol®HS15的CP，表明胶束稳定性发生了改变。SANS和DLS分析进一步表明胶束大小明显减小，提示脱胶。此外，使用诺氟沙星的紫外可见光谱和高效液相色谱（HPLC）证实，在Labrasol®存在下，药物溶解度增强。总的来说，这些发现表明Labrasol®强烈调节溶解醇®HS15胶束的形态、大小分布和水合作用。这项工作强调了表面活性剂相互作用在决定混合胶束系统行为中的关键作用，并为设计先进的胶束纳米载体在眼部给药中提供了有价值的见解。

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引用次数: 0

Sustainable ultrasonication–acetic acid synergy enables water-soluble chitosan with tunable structure and function 持续的超声-醋酸协同作用使壳聚糖具有可调的结构和功能

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2026.129231

Thi Sinh Vo , Pyone Pyone Chit , Thuy-Ngan Dang Thi , Trung Hoang , Tran Thi Bich Chau Vo , Min-hwan Hwang , Kyunghoon Kim

A green and efficient strategy for enhancing the aqueous solubility of chitosan (Chi) was developed by coupling ultrasonication with extremely mild acetic acid (AcA, 0.2–1.0 %). A comprehensive set of characterization techniques, including dynamic light scattering, pH, zeta potential analysis, UV–visible spectroscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, scanning electron microscopy, and thermogravimetric analyses, was employed to elucidate the physicochemical changes induced by this treatment. Mild AcA primarily facilitated protonation and increased accessibility of amino groups, while ultrasonication generated cavitation forces that disrupted hydrogen bonding and partially relaxed crystalline domains. These combined effects produced Chi with reduced particle size, enhanced amorphous character, increased optical clarity, and improved colloidal stability. Systematic evaluation of AcA concentration and sonication duration revealed an optimal processing window in which structural relaxation and controlled fragmentation enhanced solubility, whereas excessive sonication resulted in over-fragmentation and lower recovery yields. This study provides mechanistic insight into how cavitation-driven disruption synergizes with mild protonation to produce water-dispersible Chi under environmentally benign conditions, offering a sustainable alternative to conventional high-acid or energy-intensive dissolution approaches.

以极温和的醋酸（AcA, 0.2 ~ 1.0%）为溶剂，建立了一种绿色高效的提高壳聚糖（Chi）水溶性的方法。采用动态光散射、pH、zeta电位分析、紫外可见光谱、傅里叶变换红外光谱、x射线衍射、扫描电镜和热重分析等综合表征技术，阐明了该处理引起的物理化学变化。温和的AcA主要促进质子化和增加氨基的可及性，而超声波产生的空化力破坏了氢键和部分放松了晶体结构域。这些综合作用产生的Chi具有减小的粒径，增强的无定形特性，增加的光学清晰度和改善的胶体稳定性。对AcA浓度和超声时间的系统评价揭示了一个最佳处理窗口，其中结构松弛和控制破碎增强了溶解度，而过度超声则导致过度破碎和回收率降低。这项研究提供了在环境无害的条件下，空化驱动的破坏如何与轻度质子化协同产生水可分散的Chi的机理，为传统的高酸或高能量溶解方法提供了一种可持续的替代方案。

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引用次数: 0

Dual-interfacial design of mixed matrix membranes using NH2-UiO-66 MOF and choline chloride/urea DES for enhanced gas separation NH2-UiO-66 MOF和氯化胆碱/尿素DES混合基质膜的双界面设计

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-02 DOI: 10.1016/j.molliq.2026.129233

Hafiza Mamoona Khalid , Afshan Mujahid , Asim Laeeq Khan , Rafi Ullah Khan , Rabya Aslam , Rafael M. Santos

The long-standing permeability–selectivity trade-off in polymeric membranes continues to limit the deployment of energy-efficient CO₂ separation technologies. Here, we report a dual-interfacial design strategy that integrates deep eutectic solvents (DESs) with metal organic frameworks (MOFs) to overcome this constraint. A choline chloride-urea DES (1:2) was rationally engineered as a multifunctional compatibilizer and CO₂-affinitive interphase, enabling strong hydrogen-bonding interactions with both Pebax 1657 and UiO-66-type fillers. DES impregnation into UiO-66 and NH₂-UiO-66 preserved crystalline integrity while introducing additional sorption sites and improving polymer–filler adhesion. The resulting mixed matrix membranes (MMMs) exhibit increase in CO₂ permeability by up to ∼90 % relative to pristine Pebax while maintaining selectivity, reaching CO₂/CH₄ = 40 and CO₂/N₂ = 62 for NH₂-UiO-66/DES membranes. The membranes show stable mixed-gas performance, reduced activation energies for CO₂ transport, and robust operation across temperature and feed-composition variations. Benchmarking against recent Pebax-based MMMs and Robeson's upper bound confirms that these DES-MOF hybrids not only bridge but surpass the conventional trade-off, matching or outperforming top-reported systems while using environmentally benign, low-cost DESs instead of ionic liquids.

长期以来，聚合物膜的渗透性和选择性之间的权衡一直限制着节能CO₂分离技术的应用。在这里，我们报告了一种双界面设计策略，该策略将深共晶溶剂（DESs）与金属有机框架（mof）集成在一起，以克服这一限制。氯化胆碱-尿素DES（1:2）作为多功能相容剂和CO₂亲和间相，可与Pebax 1657和uio -66型填料形成强氢键相互作用。将DES浸渍到UiO-66和NH₂-UiO-66中，可以保持晶体的完整性，同时引入额外的吸附位点，提高聚合物填料的附着力。所得到的混合基质膜（MMMs）在保持选择性的同时，相对于原始Pebax， CO₂渗透率增加了高达90%，NH₂- uui -66/DES膜达到CO₂/CH₄= 40和CO₂/N₂= 62。该膜具有稳定的混合气体性能，降低了CO₂运输的活化能，并且在温度和饲料组成变化中具有强大的运行能力。通过对最近基于pebax的mm mm和Robeson上限的基准测试，证实了这些DES-MOF混合材料不仅可以起到桥梁作用，而且超越了传统的权衡，在使用环保、低成本的DESs而不是离子液体的情况下，可以匹配或优于顶级报道的系统。

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引用次数: 0

Nitro functionalization of pyrrole-based bisurea molecular tweezers for enhanced Fe(110) surface protection: A first-principles study 吡咯基双尿素分子钳的硝基功能化对增强铁（110）表面保护的第一性原理研究

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-01 DOI: 10.1016/j.molliq.2025.128841

Ahmed Hazem Abdelhay , Aymen S. Abu Hatab , Mazen Khaled , Mohanad Shkoor , Raed M. Al-Zoubi , Abdulilah Dawoud Bani-Yaseen

Iron corrosion is a major industrial and economic problem that calls for effective and sustainable corrosion inhibitors. This work uses first-principles density functional theory to evaluate a nitro-substituted pyrrole-based bisurea tweezer, BUP-NO₂, as a potential inhibitor for the iron (110) surface. Key electronic and thermodynamic results are reported: for BUP-H the HOMO and LUMO are −4.96 eV and − 0.72 eV (gap 4.24 eV), the calculated charge transfer ΔN is −0.98, and the adsorption energy E_o ads is −4.05 eV. For BUP-NO₂ the HOMO and LUMO are −5.17 eV and − 3.00 eV (gap 2.17 eV), ΔN is −1.34, and E_o ads is −7.76 eV. The NO₂ substitution therefore lowers the HOMO–LUMO gap, increases charge transfer, and strengthens adsorption by about 3.7 eV. BUP-NO₂ further exhibits reduced hardness (η = 0.63 eV vs. 1.55 eV for BUP-H), enhanced softness (S = 1.59 vs. 0.65 eV⁻¹), and a much higher electrophilicity index (ω = 18.03 vs. 4.11 eV). Its dipole moment and polarizability also rise markedly (26.8 D vs. 5.9 D), favoring stronger electrostatic stabilization and surface blocking. Charge density difference and partial density of states analysis show higher electronic coupling and interfacial polarization for BUP-NO₂, consistent with a strong chemisorption mechanism. These electronic and thermodynamics findings validate that nitro group lowers the HOMO–LUMO gap but raises the adsorption strength, charge redistribution, and inhibitor stability as well. These results highlight how targeted electron-withdrawing substitutions can tune surface interactions and point to BUP-NO₂ as a promising candidate for practical, greener corrosion inhibition.

铁腐蚀是一个重大的工业和经济问题，需要有效和可持续的缓蚀剂。本研究使用第一性原理密度泛函理论评估了一种基于硝基取代吡咯的双尿素镊子，BUP-NO2，作为铁（110）表面的潜在抑制剂。结果表明：BUP-H的HOMO和LUMO分别为−4.96 eV和−0.72 eV（间隙为4.24 eV），计算电荷转移ΔN为−0.98，吸附能Eo ads为−4.05 eV。对于BUP-NO2， HOMO和LUMO分别为−5.17 eV和−3.00 eV（间隙为2.17 eV）， ΔN为−1.34，Eo ads为−7.76 eV。因此，NO2取代降低了HOMO-LUMO间隙，增加了电荷转移，并增强了约3.7 eV的吸附。BUP-NO2进一步表现出硬度降低（η = 0.63 eV，而BUP-H为1.55 eV），柔软度增强（S = 1.59 vs. 0.65 eV−1），亲电性指数更高（ω = 18.03 vs. 4.11 eV）。偶极矩和极化率也显著上升（26.8 D vs. 5.9 D），有利于更强的静电稳定性和表面阻塞。电荷密度差和态偏密度分析表明，BUP-NO2具有较高的电子耦合和界面极化，具有较强的化学吸附机制。这些电子和热力学研究结果证实，硝基降低了HOMO-LUMO间隙，同时提高了吸附强度、电荷再分配和抑制剂的稳定性。这些结果强调了有针对性的吸电子取代如何调节表面相互作用，并指出BUP-NO2是实用的、更环保的腐蚀抑制的有希望的候选者。

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引用次数: 0

Corrigendum to “Selective detection of aqueous and cellular copper (II) ion via Coumarin-based AIEgen through aggregation shift” [J. Mol. Liquids 440 (2025) 128973] “基于香豆素的AIEgen通过聚集移位选择性检测水和细胞铜（II）离子”的更正[J]。Mol.液体440 (2025)128973]

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-01 DOI: 10.1016/j.molliq.2025.129030

Narayan Murmu , Kalpanarani Dash , Sukanya Mandal , Monalisa Mishra , Gokarneswar Sahoo , Satya Narayan Sahu

引用次数: 0

Retraction notice to “Core-shell structured Ag-HAp@Bi2S3 as effective S-scheme heterojunction photocatalyst: Induced with internal polarization electric field effect and co-catalyst fashions” [J. Mol. Liquids 399 (2024) 124423] “核壳结构Ag-HAp@Bi2S3作为有效的s型异质结光催化剂：由内极化电场效应和共催化剂方式诱导”的撤回通知[J]。Mol.液体399 (2024)124423]

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-01 DOI: 10.1016/j.molliq.2025.129088

Mohammad Chahkandi , Mahboobeh Zargazi , Khadijeh Boland Ghiasabadi , Jin Suk Chung

引用次数: 0