ACS Publications最新文献

{"title":"Spectroscopic Constants of Chiral Isomers of Acetamide.","authors":"Roger D Amos, Rika Kobayashi","doi":"10.1021/acs.jpca.5c04503","DOIUrl":"https://doi.org/10.1021/acs.jpca.5c04503","url":null,"abstract":"<p><p>One of the major achievements of computational chemistry response theory is its ability to calculate atomic and molecular properties and, thus, aid experimentalists. Spectroscopists, in particular, have benefitted from theoretical modeling to help predict and interpret their spectra. In this paper, we continue previous work on providing highly accurate spectroscopic constants for interstellar molecules. We focus on the chiral isomers of acetamide, which are of particular interest for their speculated importance to the origins of life. In addition, we provide simulations of the VCD spectra of these molecules.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of ⁸⁹Zr-Radiolabeled Melanin-Based Nanoprobes with FAP-Targeted Motifs for Tumor PET Imaging.","authors":"Xiaonan Wei, Chaoquan Lai, Xiaoyang Zhu, Aiyan Ji, Yeshan Qin, Shu Gao, Qiuyu Liu, Yonghao Li, Xuanyan Zhao, Hongyue Lou, Chunrong Qu, Zhen Cheng","doi":"10.1021/acs.molpharmaceut.5c01192","DOIUrl":"https://doi.org/10.1021/acs.molpharmaceut.5c01192","url":null,"abstract":"<p><p>Fibroblast activation protein (FAP) is an important target for the integrated diagnosis and treatment of tumors. However, FAP-targeted small molecule-based radiopharmaceuticals often face challenges such as low tumor uptake and short tumor retention, which hinder their biomedical and clinical applications. In this study, two radiolabeled FAP-targeted nanoprobes based on melanin nanoparticles (MNPs) were designed and developed in order to evaluate their potential for FAP-targeted theranostics. The excellent metal ion complexing property of melanin allowed ⁸⁹Zr to be efficiently labeled on the MNP platform. After PEGylated MNPs were modified with small molecules FAPI-04 and GPFAPI-04 and radiolabeled with ⁸⁹Zr to obtain [⁸⁹Zr]Zr-F-MNPs and [⁸⁹Zr]Zr-GPF-MNPs, these two nanoprobes achieved active targeting through FAPI ligands. The radiochemical purity of ⁸⁹Zr-labeled nanoprobes remained above 90% in fetal bovine serum (FBS) solution in 72 h. In vitro experiments showed that both [⁸⁹Zr]Zr-F-MNPs and [⁸⁹Zr]Zr-GPF-MNPs were taken up by FAP high-expressing U87MG cells (2.58 ± 0.07% vs 3.00 ± 0.10% for 2 h; 2.93 ± 0.08% vs 3.62 ± 0.04% for 4 h). For the in vivo study, at 48 h postinjection (p.i.) of the nanoprobe, the U87MG tumor uptake of [⁸⁹Zr]Zr-F-MNPs and [⁸⁹Zr]Zr-GPF-MNPs reached 4.83 ± 0.50% ID/g and 5.13 ± 0.38% ID/g, respectively. Blocking experiments further confirmed the FAP-dependent targeting ability. Neither of the two nanoprobes elicited observable adverse effects in vivo. In conclusion, the FAPI-MNPs-based nanoprobe platform, which integrates active targeting and passive accumulation, improves tumor uptake and retention time of FAP-targeted radioligands with excellent biosafety. This study offers a new strategy and platform for the development of FAP-targeted diagnostic and therapeutic probes with promising clinical translation potential.</p>","PeriodicalId":52,"journal":{"name":"Molecular Pharmaceutics","volume":" ","pages":""},"PeriodicalIF":4.5,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Glutathione-Responsive Polyhomocysteine Derivatives with Ultralow Toxicity toward Therapeutic Delivery.","authors":"Bowen Zhao, Xiao Zhang, Daniel Bilbao, Sandro Satta, Nicholas S Steele, Jiuyan Chen, Shiwei Fu, Molly S Bickle, Jun Gu, Ivan O Levkovsky, Elena F Ruiz, Jonah G Ferber, Fuwu Zhang","doi":"10.1021/acs.biomac.5c01014","DOIUrl":"https://doi.org/10.1021/acs.biomac.5c01014","url":null,"abstract":"<p><p>Disulfide-containing synthetic polypeptides hold significant promise as biodegradable and biocompatible carriers for controlled drug and gene delivery, enabling triggered therapeutic release with reduced cytotoxicity. However, disulfide incorporation remains challenging, whether through direct polymerization of disulfide-containing monomers or postpolymerization modification. In this work, we present an innovative and simple strategy to incorporate disulfide bonds into polypeptides using ring-opening polymerization of the N-carboxyanhydride of homocysteine, a thiol-containing amino acid. The polymerization was well-controlled, yielding repeating units up to 100 with narrow dispersity. The pendant side chains were readily converted into various GSH-responsive moieties, including anionic, neutral, zwitterionic, and cationic groups, as well as therapeutic agents toward a wide range of biomedical applications. The drug-loaded amphiphilic polymer-drug conjugates displayed triggered release of intact drug and potent anticancer activities. Furthermore, cationic polyhomocysteine derivatives effectively delivered siRNA, eGFP mRNA, and more complex CRISPR components with extremely low cytotoxicity and excellent transfection efficiency.</p>","PeriodicalId":30,"journal":{"name":"Biomacromolecules","volume":" ","pages":""},"PeriodicalIF":5.4,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multifunctional Polyphenolic Nanoparticle-Cross-Linked Aminoglycoside Hydrogels.","authors":"Zhan Li, Jianhua Zhang, Hengjie Zhang, Tianyou Wang, Yuxian Song, Pengyu Liu, Yiwen Li, Hong Liu, Wancai Guo, Zhipeng Gu","doi":"10.1021/acs.biomac.5c01289","DOIUrl":"https://doi.org/10.1021/acs.biomac.5c01289","url":null,"abstract":"<p><p>Multifunctional hydrogels with integrated antioxidant and antibacterial activities are vital for modulating the wound microenvironment, mitigating oxidative stress, and preventing infection. However, efficient construction of such hydrogels with programmable responsiveness and structural integrity that can be tailored to therapeutic demands remains challenging. Herein, we developed a modular, functionally programmable hydrogel platform constructed <i>via</i> an in situ Schiff base reaction between aldehyde-functionalized polyphenolic nanoparticles and aminoglycoside antibiotics. The resulting nanocomposite hydrogels exhibited excellent mechanical properties, pH-responsiveness, biodegradability, and biocompatibility, attributed to the synergistic interactions between the functional nanoscale building blocks and cross-linkers. <i>In vitro</i> and <i>in vivo</i> evaluations confirmed the hydrogel's potent antibacterial and antioxidant capabilities, enabling effective infection control and attenuation of oxidative stress in wound environments. This strategy offers a versatile route for engineering adaptive, multifunctional hydrogels for advanced wound management.</p>","PeriodicalId":30,"journal":{"name":"Biomacromolecules","volume":" ","pages":""},"PeriodicalIF":5.4,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atmospheric Temperature Dependence of β-Caryophyllene Ozonolysis Kinetics Is Governed by Stabilized Prereactive Complexes.","authors":"Hengjia Ou, Kunpeng Chen","doi":"10.1021/acs.jpca.5c05523","DOIUrl":"https://doi.org/10.1021/acs.jpca.5c05523","url":null,"abstract":"<p><p>Atmospheric lifetime of volatile organic compounds (VOCs) is determined by oxidation kinetics, which is potentially sensitive to the change of temperature. However, the influence of temperature on the oxidation kinetics of large VOCs, such as sesquiterpenes, remains inadequately explored due to limited experimental data and insufficient accuracy of computations. In this study, we accurately simulate the temperature dependence (243-313 K) of ozonolysis kinetics of β-caryophyllene, a representative sesquiterpene in the atmosphere, by explicitly incorporating stabilized prereactive complexes (SPCs). Our results reveal that SPCs formed at the endocyclic C═C double bond primarily drive the temperature-dependent ozonolysis kinetics owing to their low energy barriers for forming primary ozonides (POZs). These endocyclic SPCs also exhibit a balance between the forward reaction and backward dissociation. In contrast, exocyclic SPCs, while more thermodynamically stable, are less reactive and tend to dissociate back into β-caryophyllene and ozone (O₃). This mechanistic difference may explain why O₃ cycloaddition at the endocyclic C═C double bond dominates the ozonolysis kinetics of β-caryophyllene, despite the lower relative abundance of endocyclic SPCs compared to the exocyclic SPCs. The computed kinetics exhibits a pre-exponential factor of 2.0 × 10^-15 cm³ molecule^-1 s^-1 and a negative activation energy of -4.4 kJ mol^-1. Our computed temperature dependence factor is 529.8 K^-1, which agrees with the experimental value (559 ± 97 K^-1) in previous measurements. The SPC-incorporated computation further supports the accurate prediction of the pseudo-first-order atmospheric lifetime at different temperatures. Overall, this study demonstrates that incorporating SPCs into computational models can provide an effective framework for simulating VOC oxidation kinetics and thus atmospheric lifetimes at the extreme temperatures in climate change.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metabolic Flux Analysis Uncovers Substrate-Specific Reprogramming and ATP Deficit in CORT-Induced Depressive-like Astrocytes.","authors":"Yunhao Zhao, Ting Linghu, Qi Wang, Xuemei Qin, Junsheng Tian","doi":"10.1021/acs.jproteome.5c00667","DOIUrl":"https://doi.org/10.1021/acs.jproteome.5c00667","url":null,"abstract":"<p><p>Depression is closely associated with brain energy metabolism; however, its metabolic characteristics and the mechanisms underlying energy dysregulation remain poorly understood. In this study, we employed an in vitro depression model using corticosterone (CORT)-induced astrocytes and applied stable isotope-resolved metabolomics (SIRM) to trace the metabolic fate of [U-¹³C₆]-glucose, [U-¹³C₃]-lactate, and [U-¹³C₅]-glutamine. Metabolic flux analysis (MFA) was subsequently used to quantify intracellular fluxes. CORT exposure triggered substrate-specific metabolic reprogramming: glucose and lactate catabolism were impaired, whereas glutamine utilization was upregulated. Despite increased glucose uptake and glycolytic flux, most glucose-derived carbon was shunted toward excessive lactate production rather than entering the tricarboxylic acid (TCA) cycle, resulting in a net lactate efflux. Concurrently, glutaminolysis was enhanced to partially compensate for reduced oxidative metabolism. These findings indicate that while glucose remains the dominant energy substrate, its preferential diversion to aerobic glycolysis markedly diminishes ATP production. Collectively, this work provides novel insights into astrocytic energy dysfunction in depression and highlights potential metabolic targets for therapeutic strategies aimed at restoring cerebral energy homeostasis.</p>","PeriodicalId":48,"journal":{"name":"Journal of Proteome Research","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145327839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterizing Infrared Spectra of OH^-·(H₂O)₂ and OH^-·(H₂O)₃ with Constrained Nuclear-Electronic Orbital Molecular Dynamics.","authors":"Zhe Liu, Yiwen Wang, Yuzhe Zhang, Nan Yang, Yang Yang","doi":"10.1021/acs.jpca.5c04334","DOIUrl":"10.1021/acs.jpca.5c04334","url":null,"abstract":"<p><p>The vibrational spectra of OH^-·(H₂O)_<i>n</i> clusters for small <i>n</i> have been well established experimentally, with fundamental modes largely assigned. However, clear assignment of highly anharmonic modes and combination bands associated with strong hydrogen bonds, which often manifest as broad spectral features, remains challenging. In this work, we employ constrained nuclear-electronic orbital molecular dynamics (CNEO-MD) to provide detailed peak assignments and plausible physical interpretations for the vibrational spectra of OH^-·(H₂O)_n clusters with <i>n</i> = 2 and 3. The CNEO framework incorporates nuclear quantum effects, particularly nuclear quantum delocalization, through the underlying effective potential energy surfaces. When combined with classical molecular dynamics, CNEO-MD further captures coupling effects between vibrational modes. Leveraging machine-learned potentials, we perform a series of temperature-dependent CNEO-MD simulations and use the resulting spectra to facilitate peak assignment. Our results largely confirm the experimental assignments reported by Johnson and coworkers [<i>J. Chem. Phys.</i> <b>2016</b>, 145, 134304], while also providing direct, physically grounded interpretations of previously unassigned features.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145318005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Altered Abundance of Barrier-Related Proteins in Brain Microvascular Endothelial Cells of the GL261 Mouse Model of Glioblastoma.","authors":"Liam M Koehn, Diana Cao, Joel R Steele, Angela Rigopoulos, Ingrid Jg Burvenich, Han Chung-Lee, Erwin Tanuwidjaya, Ralf B Schittenhelm, Andrew M Scott, Hui K Gan, Joseph A Nicolazzo","doi":"10.1021/acs.molpharmaceut.5c00609","DOIUrl":"https://doi.org/10.1021/acs.molpharmaceut.5c00609","url":null,"abstract":"<p><p>Glioblastoma multiform (GBM) is a brain cancer that has limited treatment options and a high fatality rate, due in part to limited access of chemotherapeutics to the tumor resulting from the restrictive nature of the blood-brain barrier (BBB). The present study characterized the proteome of endothelial cells forming the BBB in a mouse model of GBM, as a way to identify putative transporters that could be exploited to enhance drug delivery in GBM. Female 6-8 week old C57BL/6 mice were intracranially injected with glioma 261 (GL261) cells or underwent a sham injection. After 28-29 days, brain endothelial cells (CD31+/CD45-) from GL261 (GBM-EC) and sham-injected (control-EC) mice were isolated using magnetic-activated cell sorting, and the proteome of cells was compared by untargeted liquid chromatography dual mass spectrometry. GBM-EC had significantly lower abundance of tight junction proteins (e.g., tight junction protein 1, 0.4-fold) and drug-metabolizing enzymes (e.g., glutathione-<i>S</i>-transferase A4, 0.4-fold) compared to control-EC, alongside an up- and down-regulation of drug transporters (e.g., long-chain fatty acid transport protein 4, 5-fold; adenosine triphosphate binding cassette transporter subfamily B member 1A, 0.3-fold). A large, 7-fold up-regulation of the endothelial cell surface receptor melanoma cell adhesion molecule (MCAM) and scavenger receptor class B member 1 (SCARB1) were identified in GBM-EC compared to control-EC. Immunohistochemistry confirmed cerebral endothelial localization of MCAM and SCARB1 in GBM, in addition to nonvascular patterning within the GBM, suggesting these receptors may be targets that could be exploited for drug delivery. The present study identified changes to BBB markers of paracellular permeability, as well as active and receptor-mediated transcellular transport that could present novel avenues to consider to enhance the permeability and GBM access of current and future therapeutics.</p>","PeriodicalId":52,"journal":{"name":"Molecular Pharmaceutics","volume":" ","pages":""},"PeriodicalIF":4.5,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145311958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cell-Free-Based Thermophilic Biocatalyst for the Synthesis of Amino Acids from One-Carbon Feedstocks.","authors":"Ray Westenberg, Shaafique Chowdhury, Ryan Cardiff, Kimberly Wennerholm, Alexander S Beliaev, James M Carothers, Pamela Peralta-Yahya","doi":"10.1021/acssynbio.5c00352","DOIUrl":"https://doi.org/10.1021/acssynbio.5c00352","url":null,"abstract":"<p><p>Bioproduction from one-carbon compounds, such as formate, is an attractive prospect due to reduced energy requirements and the possibility for using CO₂ as a sustainable feedstock. Formate-fixing pathways engineered using <i>Escherichia coli</i> lysate-based cell-free expression (CFE) biocatalysts have the potential to route 100% of feedstock carbon toward chemical synthesis but are undermined by siphoning of in-pathway metabolites and cofactors by the CFE background metabolism. To address this limitation, we engineer a CFE-based thermophilic multienzyme biocatalyst for the synthesis of serine and glycine from formate, bicarbonate, and ammonia. After expression of the thermophilic formate-to-serine pathway in a one-pot reaction, the mesophilic <i>E. coli</i> CFE background machinery is removed by simple heat denaturation, eliminating the siphoning of cofactors, in-pathway metabolites, and products. After bioprocess optimization, including pathway gene expression duration and chemical synthesis temperature, we achieve near stoichiometric conversion of formate and bicarbonate to serine and glycine, reaching 97% of stoichiometric yield. The use of a moderately thermophilic biocatalyst allowed chemical synthesis to take place at mesophilic temperatures, enabling the balance of optimal enzyme activity with minimal metabolite/cofactor thermal degradation. In a fed-batch experiment, the biocatalyst shows sustained chemical synthesis rates for 8 h, paving the way toward a continuous bioprocess. Finally, a sensitivity analysis of cofactor usage revealed that the most expensive cofactors, THF and NADPH, can be reduced by 5-fold without significantly lowering product yields. To the best of our knowledge, this is the first instance of expressing a thermophilic pathway in an <i>E. coli</i> lysate-based CFE system to generate a thermophilic biocatalyst for use at mesophilic temperatures. The CFE-based thermophilic formate-to-serine biocatalyst triples the combined serine and glycine yield previously obtained by a CFE-based mesophilic formate-to-serine biocatalyst (30%), and quadruple the yield obtained by a purified enzyme system (22%). Ultimately, this work opens the door to using <i>E. coli</i> lysate-based CFE for thermophilic biocatalyst generation to achieve high chemical synthesis yields.</p>","PeriodicalId":26,"journal":{"name":"ACS Synthetic Biology","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145317991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure, Dynamics, and Interfacial Behavior in Ionic Liquid-Alcohol Binary Mixtures: A Molecular Dynamics Simulation Study.","authors":"Maryam Behzadi, Maryam Heydari Dokoohaki, Amin Reza Zolghadr","doi":"10.1021/acs.jpcb.5c05577","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c05577","url":null,"abstract":"<p><p>In this study, molecular dynamics (MD) simulations were conducted to elucidate the influence of cation type, anion type, and alcohol type on the bulk and interfacial properties of binary mixtures of ionic liquids (ILs) and alcohols. Simulations were performed at different mole fractions of ILs in the presence of methanol (MeOH) and butanol (BuOH). Four ILs were considered, comprising the cations 1,3-dimethylimidazolium ([MMIM]) and 1-butyl-3-methylimidazolium ([BMIM]) paired with the anions methyl sulfate ([MeSO₄]) and octyl sulfate ([OcSO₄]). The systems were examined in both the bulk phase and at the liquid-vapor interface. A range of analyses was employed to characterize structural, dynamics, and surface properties across mole fractions, including radial distribution functions, combined radial-angular distributions, density profiles, mean square displacements, and calculations of diffusion coefficients, surface tension, and molar electrical conductivity. The results show that the probability of cation-anion, cation-alcohol, and anion-alcohol interactions increases as the IL mole fraction decreases. The dominant hydrogen-bond interaction occurs between the oxygen atom of the sulfate anion and the hydroxyl hydrogen of the alcohol, with a closest distance of 0.18 nm and an angle of approximately 180°. Across all mole fractions, alcohol molecules exhibited higher mobility than the ionic species. Increasing the IL mole fraction resulted in a nonlinear decrease in the diffusion coefficients of all system components. Interfacial density profiles revealed that, at low mole fractions of [MMIM][MeSO₄] and [BMIM][MeSO₄], alcohols─particularly BuOH─are more prevalent in the vapor-phase region, while increasing IL concentration enriches the interface with ions. For [BMIM][OcSO₄], the anion consistently occupied the outermost layer toward the vapor phase at all concentrations. Surface tension variations with IL mole fraction were found to be strongly dependent on cation and anion identity. In the presence of MeOH, changes followed an approximately linear trend for all three ILs, whereas with BuOH, the trend was nonlinear, exhibiting a breakpoint associated with the onset of aggregation and micelle formation.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145317953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}