Langmuir最新文献

{"title":"Reversal of Water Corrosion Behavior of Crystalline and Amorphous SiC with Increasing Temperature.","authors":"Pengfei Shi,Junting Li,Yexin Li,Lei Chen,Linmao Qian,Yang Wang","doi":"10.1021/acs.langmuir.5c03453","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c03453","url":null,"abstract":"The application of silicon carbide ceramic matrix composite (CMC-SiC) as hot-end components in next-generation advanced gas turbine is susceptible to corrosion by high-temperature, high-velocity water vapor present in combustion environments. Furthermore, its amorphous-crystalline composite structure results in a more complex corrosion response under water vapor exposure. Reactive molecular dynamics simulations were employed to investigate the differences in water corrosion behavior between crystalline and amorphous SiC over a temperature range of 1000-2000 K. At 1000 K, the amorphous SiC surface exhibits greater susceptibility due to its disordered atomic structure. In contrast, at 2000 K, the Si surface of 4H-SiC undergoes more severe corrosion. This reversal in corrosion behavior can be attributed to the formation and subsequent volatilization of the Si-O-Si network from the SiC slab. Specifically, the Si-O-Si network exhibits stronger bonding with the amorphous SiC surface, making it more resistant to corrosion by high-temperature water molecules. These findings offer valuable insights into the optimization of CMC-SiC hot-end components.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"3 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145203893","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":"Percolation-Driven Optimization of MWCNT/CoMn2O4/PVA Metacomposites for Electromagnetic Wave Absorption and Interfacial Hydrophobicity in Optoelectronic Applications.","authors":"Reza Gholipur,Haider Al-Luhaibi","doi":"10.1021/acs.langmuir.5c04041","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c04041","url":null,"abstract":"The escalating demand for multifunctional nanomaterials in electromagnetic interference (EMI) mitigation and optoelectronic applications has highlighted the need for materials with optimized electromagnetic absorption and tailored surface properties. A significant challenge is enhancing electromagnetic wave absorption while controlling interfacial wettability to enable practical deployment in diverse environments. This study addresses these issues by synthesizing MWCNT/CoMn2O4/PVA metacomposites (MCP1-MCP5) with MWCNT weight fractions from 0.011 to 0.166 using in situ polymerization, followed by characterization via FESEM, BET/BJH, and electromagnetic testing (0-100 MHz). Results demonstrate that MCP3 (0.044 MWCNT) achieves the lowest reflection loss (∼-32.908 dB at 10 MHz, 1 mm thickness) 78 and a contact angle of ∼39°, indicating moderate wettability. MCP5 (0.166 MWCNT) exhibits an AC conductivity of 8.8 × 10-3 at 100 MHz, enhancing absorption through improved conductive losses. These findings reveal percolation-driven tunability, positioning these metacomposites as promising candidates for EMI absorption and surface-engineered optoelectronic applications.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"75 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145209237","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":"Mechanistic Insights into Efficient Peroxymonosulfate Activation by Waste-Derived Porous Carbon: Dominant Nonradical Pathways and Industrial Wastewater Treatment Potential.","authors":"Linlin Huang,Xuwen Zhang,Jiangjun Cai,Han Jiang,Yu Pan,Lilai Liu,Zhiwei Song,Tao Sheng,Lixin Li","doi":"10.1021/acs.langmuir.5c03998","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c03998","url":null,"abstract":"This study fabricated KOH-activated coal-pit-derived porous carbon (PC) to activate peroxymonosulfate (PMS) for degrading the model organic pollutant Orange G (OG), systematically clarifying the effects of operational variables and reaction mechanisms. Superior catalytic performance was attained with PC, achieving 91.8% OG removal via PMS activation. This performance was ascribed to its well-developed porous structure and abundant active sites. Kinetic analysis revealed that the PC/PMS system had a first-order rate constant (kobs) of 0.0607 min-1, 40-fold higher than PMS alone, confirming the synergistic catalytic effects. Optimal operational conditions were 1.0 mM PMS, 0.100 g/L PC, and an acidic pH (3.0). Anions NO3- and HCO3- inhibited degradation via radical quenching, whereas Cl- promoted OG removal through active chlorine species formation. PC maintained stable adsorption (≈22%) across pH 2-9, with acidic conditions favoring SO4•-/•OH generation and alkaline conditions reducing •OH efficiency. Quenching experiments and electron paramagnetic resonance (EPR) identified nonradical 1O2 as the dominant oxidant (83.18% contribution). Structural analysis confirmed C═O, C═C groups, and structural defects as primary active sites, which facilitated PMS activation via electron-withdrawing effects and surface redox reactions. Although PC recyclability decreased from 89.02 to 64.78% over three cycles due to pore blockage, the system exhibited broad applicability to sulfonic acid-containing dyes. This work highlighted that porous morphology and surface chemistry were critical for PC-mediated PMS activation in pollutant remediation, offering guidance for optimizing industrial wastewater treatment.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"19 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145203731","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":"Deep-Learning-Driven Prediction Strategy for the Phase Transition Behavior of Alkali Chloride XCl (X = Li, Na, or K).","authors":"Heqing Tian,Tianyu Liu,Xianyou Lan","doi":"10.1021/acs.langmuir.5c03547","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c03547","url":null,"abstract":"In this study, we systematically investigated the phase transition characteristics of alkali metal chloride salts through a deep potential molecular dynamics (DPMD) strategy. The melting points are determined using the superheating-supercooling hysteresis method, while the phase transition behavior is comprehensively analyzed through the radial distribution function (RDF), mean-square displacement (MSD), self-diffusion coefficient (D), coordination number (CN), and molecular dynamics trajectory. The simulation captures the abrupt changes in the local environment of anions and cations during the melting of a molten salt. Molten salts do not complete phase transitions near the actual melting point. Instead, they undergo long-range ordered and long-range disordered transitions near the superheating and supercooling temperature, respectively. MSD, D, and CN analysis quantitatively demonstrate the hysteresis phenomenon during thermal cycling, accompanied by the recombination of ion coordination structures during the phase transition. This work reveals the solid-liquid phase transformation of molten salt and establishes a reliable computational framework for the high-precision prediction of thermal properties.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"114 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145203682","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":"Self-Aggregation of Sodium Ibuprofenate in Water. II. Equilibrium Modeling and Structural Characterization from Simulation and SAXS Experiments.","authors":"Paula Y Steinberg,Javier M Abbas,Patricia C Rivas-Rojas,Gonzalo A Rumi,Andrés Zelcer,Martín Mirenda,María Dolores Elola,Javier Rodriguez","doi":"10.1021/acs.langmuir.5c02771","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c02771","url":null,"abstract":"A complete characterization of the self-aggregation process of sodium ibuprofenate (NaIbu) in water is presented based on both scattering experiments and computer simulation techniques. The micellization process was rationalized in terms of the classical mass-action model. Microscopic details about the aggregation number and the degree of ionization of the aggregates, which are necessary to achieve the aforementioned description, were obtained from molecular dynamics simulations and small-angle X-ray scattering (SAXS) experiments. Molecular dynamics simulations showed the existence of ellipsoidal stable micelles with characteristic lengths on the order of ∼20 Å, an average aggregation number of nIbu = 45 ibuprofenate molecules, and a degree of micelle ionization α = 0.63. SAXS experiments revealed similar structural characteristics and low polydispersity across a wide NaIbu concentration range above the critical micellar concentration, reinforcing the results obtained from the simulations. By combining data from molecular dynamics simulations and time-resolved experiments within the framework of the Burchfield and Woolley model for the activities of all the species involved, values of In(KAgg) = 41, = 45, and α = 0.64 were determined, along with a corresponding value for the critical micellar concentration of 0.185 m for the equilibrium aggregation model. Findings regarding the modulation of the dynamical modes of ibuprofenate imposed by the restricted micellar environment and its potential influence on the photochemical response of the probe were also reported and discussed in the context of the photophysical experimental data previously measured by our group.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"101 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145203687","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":"In Situ Microscopy of 2-Dimensional Carbon Nanotube Liquid Crystals at Liquid/Liquid Interfaces.","authors":"James B Unzaga,Stephanie Oliveras Santos,Songying Li,Padma Gopalan,Arganthaël Berson,Michael S Arnold","doi":"10.1021/acs.langmuir.5c03535","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c03535","url":null,"abstract":"Carbon nanotubes (CNTs) must be ordered into densely aligned arrays to fully exploit their electronic properties in next-generation integrated circuits. Recent advances have shown that CNTs can accumulate and self-order at liquid-liquid interfaces, from which the CNTs can be transferred onto a substrate to create dense CNT arrays with remarkable electronic characteristics. Here, by leveraging in situ polarized optical microscopy, we investigate the self-assembly of CNTs at organic solvent-water interfaces and answer key questions about CNT assembly structure and formation kinetics. We find that CNTs spontaneously form liquid crystalline (LC) phases at the liquid-liquid interface with a density strongly dependent on the concentration of CNTs in the organic solvent ink. This LC behavior is robust across a range of polymer wrappers, including polyfluorenes, triblock copolymers, and polycarbazole (PCz). Polarized microscopy reveals that the resulting LC domains are polycrystalline in nature with domain size governed by the kinetics of LC formation. Additives can alter interfacial dynamics─either by promoting Marangoni flow or by enhancing CNT transport─offering an avenue to tune domain characteristics. We find that the LC domain structure formed at the interface is largely preserved upon transfer to a solid substrate, indicating that optimizing interfacial ordering is key to achieving high-quality CNT arrays for electronic applications. In cases where distortions occur during transfer, they often arise from a mismatch between the substrate translation speed and the transport velocity of the LC to the solid surface.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"98 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145209236","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":"Microfluidic Device Type Improves Heart mRNA Delivery In Vivo.","authors":"Elisa Schrader Echeverri,Hyejin Kim,Bora Jang,Avraham Shakked,Christian Park,Kyung In Baek,Leandro Choi,Dong Won Kang,Ruei-Chun Hung,Kiyoung Jeong,Hannah E Peck,Ananda R Podilapu,Karen E Tiegreen,Philip J Santangelo,Hanjoong Jo,James E Dahlman","doi":"10.1021/acs.langmuir.5c02612","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c02612","url":null,"abstract":"To improve lipid nanoparticle (LNP)-mediated delivery to nonliver tissues, scientists modify LNP chemistry or add targeting ligands. One underexplored alternative is to change the formulation process that creates the LNP. Here, we report that an LNP formulated with a herringbone mixer led to 2-fold more heart delivery than the same LNP formulated with a bifurcating mixer. The two LNPs had similar biophysical traits, yet they adsorbed different protein coronas, suggesting that the effect was driven by systemic physiology. By using spatial transcriptomics to track LNP delivery in a mouse model of atherosclerosis, we found that the improved LNP delivered mRNA to diseased regions and cardiomyocytes after an intravenous injection. These data suggest that it is possible to increase heart delivery via nanoparticle processing.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"19 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145209238","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":"Robust High-Entropy Mg(Al0.2Cr0.2Co0.2Fe0.2Ni0.2)2O4 Oxides for Peroxymonosulfate Activation toward Oxytetracycline Degradation: Structure Identification, Performance, Mechanism, and Toxicity.","authors":"Yang Chen,Xinmiao Yu,Shifa Wang,Xianlun Yu,Huajing Gao,Hua Yang,Leiming Fang,Huijun Zhang,Asad Syed","doi":"10.1021/acs.langmuir.5c02915","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c02915","url":null,"abstract":"A Mg(Al0.2Cr0.2Co0.2Fe0.2Ni0.2)2O4 high-entropy oxide (HEO) was fabricated using a polyacrylamide gel method and applied in the photoactivated peroxymonosulfate (PMS) system for the efficient degradation of oxytetracycline (OTC). Various structural characterizations such as neutron powder diffraction have been used to confirm that the nano Mg(Al0.2Cr0.2Co0.2Fe0.2Ni0.2)2O4 high-entropy oxide is obtained at 800 °C. Meanwhile, the effect of calcination temperature on the optical properties and photocatalytic activities of high-entropy oxides was explored. Results show that the Mg(Al0.2Cr0.2Co0.2Fe0.2Ni0.2)2O4 xerogel sintered at 800 °C (HEO-800) showed the best catalytic activity, and the removal rate of the degradation of the OTC (75 mg/L) within 1 h was 75.9%. By exploring the influence of different reaction conditions on photocatalytic activity, the optimal reaction conditions were finally determined; namely, the initial drug concentration, catalyst content, PMS concentration, and pH value of the reaction solution were 75 mg/L, 0.75 g/L, 1 g/L, and 7.57, respectively. Through experiments such as cycling experiments and characterization of charge states and functional groups before and after photocatalysis, it was found that the HEO-800 catalyst exhibited high cycling stability and structural stability. The capture experiment and electron spin resonance (ESR)/electron paramagnetic resonance (EPR) test findings show that the hole and superoxide radical have a significant influence on the degradation process of OTC. Based on the band structure, DFT calculation, capture experiment, ESR/EPR test, and Mott-Schottky curve, the possible photocatalytic mechanism of the HEO-800/PMS/Vis system was proposed, and the degradation process of OTC after the activation of PMS molecules by transition metals was confirmed. This work offers both a method for synthesizing highly efficient and stable high-entropy oxide photocatalysts and a mechanism for effective activation of PMS.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"76 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145209239","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":"Subnanometer Thick Native sp² Carbon on Oxidized Diamond Surfaces.","authors":"Ricardo Vidrio, Cesar Saucedo, Vincenzo Lordi, Shimon Kolkowitz, Keith G Ray, Robert J Hamers, Jennifer T Choy","doi":"10.1021/acs.langmuir.5c02616","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c02616","url":null,"abstract":"<p><p>Oxygen-terminated diamond has a wide breadth of applications, which include stabilizing near-surface color centers, semiconductor devices, and biological sensors. Despite the vast literature on characterizing functionalization groups on diamond, the chemical composition of the shallowest portion of the surface (<1 nm) is challenging to probe with conventional techniques like XPS and FTIR. In this work, we demonstrate the use of angle-resolved XPS to probe the first ten nanometers of both oxygen and hydrogen terminated (100) single-crystalline diamond grown via chemical vapor deposition (CVD). With the use of consistent peak-fitting methods, the peak identities and relative peak binding energies were identified for sp² carbon, ether, hydroxyl, carbonyl, and C-H groups for both of these diamond surface terminations. For the oxygen-terminated sample, we also quantified the thickness of the sp² carbon layer situated on top of the bulk sp³ diamond bonded carbon to be 0.3 ± 0.1 nm, based on the analysis of the Auger electron spectra and D-parameter calculations. These results indicate that the majority of the oxygen is bonded to the sp² carbon layer on the diamond, and not directly to the sp³ diamond bonded carbon.</p>","PeriodicalId":50,"journal":{"name":"Langmuir","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197410","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":"High-Performance Anode Material of Tert-Butyl-Modified Naphthalocyanine Based on Spatial-Electronic Dual-Regulation Mechanism.","authors":"Meijuan Gu, Weiqiang Kong, Ping Wu, Furui Jia, Zhigang Wang, Jing Li, Xiuping Li, Qiang Li, Dongjun Lv","doi":"10.1021/acs.langmuir.5c03427","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c03427","url":null,"abstract":"<p><p>Lithium-ion batteries (LIBs) can benefit from transition metal oxides as anode materials because of their high theoretical capacities. However, volume expansion during cycling restricts their application. In this study, cobalt phthalocyanine modified by <i>tert</i>-butyl groups (tBuCoNc), with \"steric-electronic\" dual regulation, is used. The <i>tert</i>-butyl groups serve as a bridge for molecular design and property optimization. The cobalt oxide/nitrogen-doped graphene composites are constructed. The conjugated planar structure enhances charge transport, while <i>tert</i>-butyl substituents provide steric hindrance that improves structural stability and prevents nanoparticle aggregation. Upon pyrolysis, cobalt centers are transformed into uniformly dispersed cobalt oxide nanocrystals within a nitrogen-doped carbon matrix, offering abundant active sites that facilitate ion diffusion and electrolyte contact. The final composite, formed via π-π stacking and thermal treatment, exhibits strong synergistic effects between cobalt oxide and N-doped graphene. Electrochemical testing reveals an impressive initial discharge capacity of 1556.5 mAh g^-1 at 100 mA g^-1 and 741.1 mAh g^-1 after 100 cycles, highlighting its potential as a high-performance anode material for next-generation LIBs.</p>","PeriodicalId":50,"journal":{"name":"Langmuir","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205210","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}