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Keywords = nanoconfinement

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35 pages, 2003 KB  
Review
Nano–Bio Hybrid Catalysts: Enzyme–Nanomaterial Interfaces for Sustainable Energy Conversion
by Ghazala Muteeb, Youssef Basem, Abdel Rahman Alaa, Mahmoud Hassan Ismail, Mohammad Aatif, Mohd Farhan, Sheeba Kumari and Doaa S. R. Khafaga
Catalysts 2026, 16(4), 367; https://doi.org/10.3390/catal16040367 - 19 Apr 2026
Viewed by 360
Abstract
Nano–bio hybrid catalysts have emerged as a promising platform for sustainable energy conversion by integrating the high selectivity of enzymes with the structural robustness and conductivity of nanomaterials. In recent years, the growing demand for clean energy technologies has driven the development of [...] Read more.
Nano–bio hybrid catalysts have emerged as a promising platform for sustainable energy conversion by integrating the high selectivity of enzymes with the structural robustness and conductivity of nanomaterials. In recent years, the growing demand for clean energy technologies has driven the development of biohybrid systems capable of efficient electron transfer, enhanced catalytic activity, and improved operational stability. This review comprehensively discusses the design principles, mechanistic foundations, and performance metrics of enzyme–nanomaterial interfaces for energy-related applications. We first outline the fundamentals of enzymatic redox catalysis and the limitations of free enzymes in practical systems. Subsequently, we examine the functional roles of nanomaterials including carbon-based materials, metal and metal oxide nanoparticles, and two-dimensional platforms such as MXenes in facilitating enzyme immobilization and promoting direct or mediated electron transfer. Special emphasis is placed on engineering strategies at the bio–nano interface, including immobilization techniques, surface functionalization, and structural tuning to optimize catalytic efficiency. The review further highlights representative hybrid systems based on laccase, glucose oxidase, peroxidase, and hydrogenase enzymes, and evaluates their applications in biofuel cells, solar–bio hybrid systems, green oxidation reactions, and self-powered biosystems. Stability challenges, deactivation mechanisms, and enhancement strategies such as polymer coatings, cross-linking, and nanoconfinement are critically analyzed. Finally, emerging directions including artificial enzymes, AI-guided catalyst design, and self-healing bioelectrodes are discussed to provide a forward-looking perspective on next-generation sustainable bioelectrocatalytic systems. Full article
(This article belongs to the Special Issue Advanced Catalysis for Energy and a Sustainable Environment)
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19 pages, 2813 KB  
Article
Confined Sulfate Radicals in Layered Double Hydroxide Nanoreactors for Efficient Defluorination Reactions
by Zichao Lian, Yupeng Yang, Lihui Wang, Han Xiao, Di Luo, Xiaoru Huang, Jiangzhi Zi and Wei Wang
Catalysts 2026, 16(4), 336; https://doi.org/10.3390/catal16040336 - 7 Apr 2026
Viewed by 559
Abstract
Controlling radical selectivity within nanoreactors remains a formidable challenge due to the inherent high reactivity and short half-lives of reactive species. Herein, we report a novel size-matched nanoconfinement strategy using a cobalt-nickel-layered double hydroxide (CoNi-LDH) nanoreactor for the highly selective generation and stabilization [...] Read more.
Controlling radical selectivity within nanoreactors remains a formidable challenge due to the inherent high reactivity and short half-lives of reactive species. Herein, we report a novel size-matched nanoconfinement strategy using a cobalt-nickel-layered double hydroxide (CoNi-LDH) nanoreactor for the highly selective generation and stabilization of sulfate radicals (SO4∙−) via piezoelectric activation of peroxymonosulfate (PMS). By precisely tailoring the LDH interlayer spacing to 5.27 Å to match the kinetic diameter of SO4∙−, the nanoreactor effectively suppresses non-selective side reactions and radical quenching. Consequently, the CoNi-LDH achieves an unprecedented reaction rate (kobs = 0.40 min−1) and superior defluorination efficiency (78.9%) for fluoroquinolone antibiotics, significantly outperforming non-size-confined counterparts. Mechanistic insights reveal a synergistic pathway where piezo-generated hot electrons, mediated by Ni sites, accelerate the Co2+/Co3+ redox cycle to ensure long-term catalytic stability. The robustness of this nanoconfined system is further demonstrated by its exceptional tolerance to complex water matrices and its practical operability in a continuous-flow reactor. This study provides a pioneering approach for spatial radical control at the nanoscale to achieve efficient and targeted environmental remediation. Full article
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14 pages, 11153 KB  
Article
Photoluminescence of Rhodamine from Nano-Confinement Inside 3D Sculptured Coatings
by Lina Grineviciute, Hsin-Hui Huang, Haoran Mu, William McMahon-Puce, James W. M. Chon, Saulius Juodkazis and Andrew H. A. Clayton
Nanomaterials 2026, 16(5), 296; https://doi.org/10.3390/nano16050296 - 26 Feb 2026
Viewed by 416
Abstract
The effect of the confinement of fluorophores (rhodamine 6G) in nano-cavities of porous 3D sculptured coatings made by glancing-angle deposition (GLAD) was investigated by fluorescence-lifetime imaging microscopy (FLIM). Shortening of fluorescence/ photoluminescence lifetime by ∼10% was observed from the dye-permeated (in liquid) structure; [...] Read more.
The effect of the confinement of fluorophores (rhodamine 6G) in nano-cavities of porous 3D sculptured coatings made by glancing-angle deposition (GLAD) was investigated by fluorescence-lifetime imaging microscopy (FLIM). Shortening of fluorescence/ photoluminescence lifetime by ∼10% was observed from the dye-permeated (in liquid) structure; however, there was no rotational hindrance of dye molecules. When dried, a strong rotational hindrance 89% was observed for the orientation along the ordinary optical axis (slow-axis), and the hindrance was smaller than 57% for the extraordinary direction (fast axis). Light-intensity distribution inside the nano-structure with a form birefringence was numerically modeled using plane-wave illumination and a dipole source. Nanoscale localization of light intensity due to dipole nature I1/radius6 and boundary conditions for E-field allows efficient energy deposition inside the region of lower refractive index (nanogaps). Full article
(This article belongs to the Section Nanophotonics Materials and Devices)
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17 pages, 3179 KB  
Review
Host–Guest Chemistry as a Supramolecular Engine for Iontronic Transduction in Nanochannels
by L. Miguel Hernández Parra, Angel L. Huamani, Ignacio T. Matelo, M. Lorena Cortez, Matías Rafti, Gregorio Laucirica, Waldemar Marmisollé and Omar Azzaroni
Molecules 2026, 31(4), 713; https://doi.org/10.3390/molecules31040713 - 19 Feb 2026
Viewed by 590
Abstract
Since the first synthetic macrocyclic receptors were shown to bind ions selectively, supramolecular host–guest chemistry has enabled the translation of molecular recognition events into physical signals. Early coupling of such receptors to ion-sensitive field-effect transistors established a bridge between supramolecular chemistry and solid-state [...] Read more.
Since the first synthetic macrocyclic receptors were shown to bind ions selectively, supramolecular host–guest chemistry has enabled the translation of molecular recognition events into physical signals. Early coupling of such receptors to ion-sensitive field-effect transistors established a bridge between supramolecular chemistry and solid-state electronics. Today, this bridge is rebuilt in iontronics, where ions carry information through nanoconfined media and ionic transport becomes highly sensitive to electrostatic gradients, surface charge, and surface molecular interactions. As a result, ionic flux can serve as an efficient transduction mechanism that responds precisely, reversibly, and rapidly to changes in the chemical environment. Within this regime, host–guest chemistry offers a powerful means to exert direct control over ionic behavior, allowing molecular recognition to modulate conductance, rectification, and ion selectivity, thereby conferring practical function to nanofluidic systems. This review highlights systems in which host molecules act as chemical actuators that modulate nanochannel surface chemistry, thereby regulating ionic flux and enabling reversible, tunable, and stimulus-responsive behaviors. We survey architectures in which crown ethers, calixcrowns, pillararenes, and related hosts are integrated into solid-state nanochannels, emphasizing representative achievements such as biological-level Na+/K+ selectivity in crown ether-based systems and nanomolar-level detection of ions using calixcrowns- and pillararene-functionalized nanochannels. Finally, we discuss how temperature, pH, light, and redox state act as external stimuli that reversibly switch between conductive states, yielding ion-selective platforms for sensing and ion sieving. Full article
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13 pages, 7644 KB  
Article
Simulation Study of Influence of Nano-Confinement Effect on Shale Fluid Phase Characteristics: A Case Study of Gulong Shale Oil
by Zhenlong Song, Ke Zhang, Yu Zhang, Yaoze Cheng, Wenning Zhou, Jian Ma, Xiaolin Zhou and Maomao Hong
Processes 2026, 14(3), 548; https://doi.org/10.3390/pr14030548 - 4 Feb 2026
Viewed by 388
Abstract
Songliao Basin hosts abundant shale oil and gas resources, yet the phase behavior of the fluids is still unclear since the confinement effect of the shale reservoir alters the adsorption effect on the pore walls. In this study, molecular dynamics (MD) simulations were [...] Read more.
Songliao Basin hosts abundant shale oil and gas resources, yet the phase behavior of the fluids is still unclear since the confinement effect of the shale reservoir alters the adsorption effect on the pore walls. In this study, molecular dynamics (MD) simulations were employed to clarify this issue. A binary mixture was built to represent Gulong shale oil and the phase state properties under the confinement effect were evaluated. In addition, a series of pure alkane models were constructed to analyze the influence of hydrocarbon type, temperature, and mineral composition on phase behavior. The simulation results showed that the typical Gulong shale fluid remains liquid state in the nanopores. Owing to the confinement effect, both viscosity and density under nano space decrease sharply compared to those at bulk space. Therefore, field development should somewhat rely on high-pressure stimulation to create flow paths, followed by CO2 huff-and-puff technology to maintain production pressure. In addition, fluid composition, temperature, and mineral type are the primary factors governing the magnitude of the confinement effect. Full article
(This article belongs to the Section Petroleum and Low-Carbon Energy Process Engineering)
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14 pages, 7040 KB  
Article
Mechanism of Hydrogen Bonding at Oil–Water Interfaces on Crude Oil Migration Under Nanoconfinement
by Xiong Liu, Yuchan Cheng, Lingxuan Peng, Yueqi Cui and Yue Gong
Processes 2026, 14(2), 343; https://doi.org/10.3390/pr14020343 - 19 Jan 2026
Viewed by 513
Abstract
Aiming at the unclear mechanisms of fluid migration in nanopore-throat systems within tight oil reservoirs, this study focuses on the microscopic interactions at the oil–water interface in nanoconfined spaces. Based on molecular dynamics simulation, water-flooding models within nanopores of tight oil reservoirs under [...] Read more.
Aiming at the unclear mechanisms of fluid migration in nanopore-throat systems within tight oil reservoirs, this study focuses on the microscopic interactions at the oil–water interface in nanoconfined spaces. Based on molecular dynamics simulation, water-flooding models within nanopores of tight oil reservoirs under varying salinity conditions were constructed. The microscopic flow behaviors of oil and water in the pores were investigated, and the mechanism by which interfacial hydrogen bonding influences displacement efficiency under nanoconfinement was elucidated. The results demonstrate that due to the strong hydrogen bonding interactions between acetic acid and water, it is impossible to establish an effective displacement process or form stable displacement pathways within the pores. The extensive hydrogen-bonding network formed by acetic acid molecules at the oil–water interface severely restricts the transport capacity of water. Salinity exerts a nonlinear regulatory effect on hydrogen bonding. High-salinity (246.5 g/L) waterflooding shortens hydrogen bond lengths, enhances local bonding strength, and restricts the expansion of water channels; low-salinity (21.9 g/L) waterflooding mitigates ionic interference, resulting in the highest diffusion capacity of alkanes. The diffusion coefficient increases by 1.4 times compared to that under high-salinity conditions, leading to the highest degree of crude oil mobility. The research findings provide important guidance for enhanced oil recovery in tight oil reservoirs. Full article
(This article belongs to the Section Petroleum and Low-Carbon Energy Process Engineering)
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21 pages, 2397 KB  
Article
Anomalous Shale Oil Flow in Nanochannels: Perspective from Nanofluidic Experiments
by Chuang Dong, Yaxiong Li, Xinrui Lyu, Dongling Xia, Wei Zhang, Xinkun Zhang and Qing You
Processes 2026, 14(2), 292; https://doi.org/10.3390/pr14020292 - 14 Jan 2026
Viewed by 438
Abstract
Shale oil is primarily hosted within nanopores, where its flow behavior exhibits significant deviations from classical Darcy flow. The combined influences of nanoscale confinement and interfacial interactions represent key scientific challenges that hinder efficient shale oil recovery. The results show that under 25 [...] Read more.
Shale oil is primarily hosted within nanopores, where its flow behavior exhibits significant deviations from classical Darcy flow. The combined influences of nanoscale confinement and interfacial interactions represent key scientific challenges that hinder efficient shale oil recovery. The results show that under 25 °C and 1 MPa, the displacement distances of shale oil within 12 s in 100, 200, and 300 nm channels were 2.88, 5.67, and 11.01 mm, respectively. As pore size decreases, flow capacity drops sharply, and the displacement–time relationship evolves from quasi-linear to strongly nonlinear, indicating pronounced nanoscale non-Darcy behavior. By incorporating an equivalent resistance coefficient into the plate-channel flow model, the experimental data were accurately fitted, enabling quantitative evaluation of the additional flow resistance induced by nanoconfinement and interfacial adsorption. The equivalent resistance coefficient increases markedly with decreasing pore size but decreases progressively with increasing temperature and driving pressure. Increasing temperature and pressure partially mitigates nanoconfinement effects. In 200 nm channels, the equivalent resistance coefficient decreases from 1.87 to 1.20 as temperature rises from 25 to 80 °C, while in 100 nm channels it decreases from 2.43 to 1.65 as driving pressure increases from 1 to 6 MPa. Nevertheless, even under high-temperature and high-pressure conditions, shale-oil flow does not fully recover to ideal Darcy behavior. This work establishes a nanofluidic-based prediction and evaluation framework for shale oil flow, offering theoretical guidance and experimental reference for unconventional reservoir development and the optimization of enhanced oil recovery strategies. Full article
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11 pages, 1457 KB  
Communication
Ammonia Synthesis via Chemical Looping Using Nano-Confined Lithium Hydride in Alloy Matrix
by Koki Tsunematsu, Hiroki Miyaoka and Takayuki Ichikawa
Hydrogen 2026, 7(1), 3; https://doi.org/10.3390/hydrogen7010003 - 26 Dec 2025
Viewed by 837
Abstract
Recently, the kinetic improvement of the nitrogenation reaction of lithium hydride (LiH) to form lithium imide (Li2NH) by adding a scaffold was reported. The scaffold prevents agglomeration of Li2NH and maintains the activity of LiH, achieving a reduction in [...] Read more.
Recently, the kinetic improvement of the nitrogenation reaction of lithium hydride (LiH) to form lithium imide (Li2NH) by adding a scaffold was reported. The scaffold prevents agglomeration of Li2NH and maintains the activity of LiH, achieving a reduction in reaction temperature and an increase in reaction rate. In this work, a Li–Si alloy, Li22Si5, was used as a starting material to form nano-sized LiH dispersed in a Li alloy matrix. Lithium nitride (Li3N) is generated by the reaction between Li22Si5 and N2 to form Li7Si3, and then Li3N is converted to LiH with ammonia (NH3) generation during heat treatment under H2 flow conditions. Since Li3N is formed at the nano-scale on the surface of alloy particles, LiH generated from the above nano-Li3N is also nano-scale. The differential scanning calorimetry results indicate that direct nitrogenation of LiH in the alloy matrix occurred from around 280 °C, which is much lower than that of the LiH powder itself. Such a highly active state might be achieved due to the nano-crystalline LiH confined by the Li alloy as a self-transformed scaffold. From the above experimental results, the nano-confined LiH in the alloy matrix was recognized as a potential NH3 synthesis technique based on the LiH-Li2NH type chemical looping process. Full article
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19 pages, 2493 KB  
Article
Nanoconfined Methane Storage Mechanism in Deep Coal Seams: A Wettability-Coupled Simplified Local Density Model
by Liang Ji, Xianyue Xiong, Zhihong Nie, Zhengchao Zhang, Ming Yuan, Yang Zhang, Chengchao Xu, Xiaolong Zhao, Hongtao Yang, Chengming Zhao and Zheng Sun
Nanomaterials 2025, 15(24), 1892; https://doi.org/10.3390/nano15241892 - 17 Dec 2025
Viewed by 484
Abstract
In deep coal seams, where nanopores (~2 nm) dominate, wettability effects, which govern molecule–wall interaction strength, critically control the methane storage, yet remain poorly understood. This work establishes, for the first time, a theoretical framework coupling the Simplified Local Density (SLD) model with [...] Read more.
In deep coal seams, where nanopores (~2 nm) dominate, wettability effects, which govern molecule–wall interaction strength, critically control the methane storage, yet remain poorly understood. This work establishes, for the first time, a theoretical framework coupling the Simplified Local Density (SLD) model with wettability effects to systematically describe nanoconfined methane behavior. Key innovations include modifying the equation of state (EoS) by incorporating a molecule–wall interaction term, correlating the nanopore wall energy parameter and adsorption layer thickness with the interaction strength, and deriving wettability-dependent shifted critical properties. This approach successfully relates the local methane density distribution to the surface contact angle, bridging the knowledge gap between nanoconfined behavior and both pore size and wettability. The results show that (a) the bulk-like gas proportion in deep seams exceeds 35%, far higher than in shallow seams, indicating superior development potential; (b) the bulk-like gas increases faster with pressure than adsorbed gas, while the adsorption amount decreases by up to 46%, as the contact angle rises from 0° to 80°; (c) the modified EoS significantly impacts the bulk-like gas, reducing its amount by about 8% in 3 nm pores due to weakened intermolecular interactions. This study underscores the necessity of integrating wettability to accurately predict the nanoconfined fluid behavior, especially for deep coal seam gas. Full article
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18 pages, 3111 KB  
Article
Mechanism and Parameter Optimization of Surfactant-Assisted CO2 Huff-n-Puff for Enhanced Oil Recovery in Tight Conglomerate Reservoirs
by Ming Li, Jigang Zhang, Meng Ning, Yong Zhao, Guoshan Zhang, Jiaxing Liu, Mingjian Wang and Lei Li
Processes 2025, 13(12), 3888; https://doi.org/10.3390/pr13123888 - 2 Dec 2025
Viewed by 621
Abstract
China possesses abundant tight conglomerate oil resources. However, these reservoirs are typically characterized by low porosity and permeability, high clay mineral content, and complex pore structures, resulting in poor performance of conventional waterflooding development. Challenges including insufficient energy replenishment and high flow resistance [...] Read more.
China possesses abundant tight conglomerate oil resources. However, these reservoirs are typically characterized by low porosity and permeability, high clay mineral content, and complex pore structures, resulting in poor performance of conventional waterflooding development. Challenges including insufficient energy replenishment and high flow resistance ultimately lead to low oil recovery factors. This study systematically investigates surfactant-assisted CO2 huff-n-puff (SA-CO2-HnP) for enhanced oil recovery in tight conglomerate reservoirs. For a tight conglomerate reservoir in a Xinjiang block, a fully implicit, multiphase, multicomponent dual-porosity numerical model was established. By integrating pore–throat distributions acquired through high-pressure mercury intrusion with a self-developed MATLAB PVT package, nanoconfinement-induced shifts in the phase envelope were rigorously embedded into the simulation framework. The calibrated model was subsequently employed to conduct a comprehensive sensitivity analysis, quantitatively delineating the influence of petrophysical, completion, and operational variables on production performance. Simulation results demonstrate that compared to conventional CO2 huff-n-puff, the addition of surfactants increases the cumulative recovery factor by 3.5 percentage points over a 20-year production period. The enhancement mechanisms primarily include reducing CO2–oil interfacial tension (IFT) and minimum miscibility pressure (MMP), improving reservoir wettability, and promoting CO2 dissolution and diffusion in crude oil. Sensitivity analysis reveals that injection duration, injection pressure, and injection rate significantly influence recovery efficiency, while soaking time exhibits relatively limited impact. Moreover, an optimal surfactant concentration (0.0003 mole fraction) exists; excessive concentrations lead to diminished enhancement effects due to competitive adsorption and pore blockage. This study demonstrates that SA-CO2-HnP technology offers favorable economic viability and operational feasibility, providing theoretical foundation and parameter optimization guidance for efficient tight conglomerate oil reservoir development. Full article
(This article belongs to the Special Issue Flow Mechanisms and Enhanced Oil Recovery)
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11 pages, 2063 KB  
Article
Nanoscale MoS2-in-Nanoporous Au Hybrid Structure for Enhancing Electrochemical Sensing
by Jihee Kim, Minju Kim, Yunju Choi, Jong-Seong Bae, Seunghun Lee, Robert A. Taylor, Andy Chong, Kwangseuk Kyhm and Mijeong Kang
Sensors 2025, 25(23), 7137; https://doi.org/10.3390/s25237137 - 22 Nov 2025
Viewed by 594
Abstract
We report the fabrication of nanoscale MoS2 (nMoS2) via laser ablation in liquid and its application in electrochemical sensing. The laser ablation process fragments microscale MoS2 sheets into ~5 nm dots with stable aqueous dispersibility. Electrochemical analysis reveals that [...] Read more.
We report the fabrication of nanoscale MoS2 (nMoS2) via laser ablation in liquid and its application in electrochemical sensing. The laser ablation process fragments microscale MoS2 sheets into ~5 nm dots with stable aqueous dispersibility. Electrochemical analysis reveals that nMoS2 possesses multiple reversible redox states, enabling it to participate in redox cycling reactions that can amplify electrochemical signals. When the nMoS2 is embedded in an electrochemically inert matrix, a chitosan layer, and subsequently incorporated within a nanostructured Au electrode, the nMoS2-participating redox cycling reactions are further enhanced by the nanoconfinement effect, leading to synergistic signal amplification. As a model system, this hybrid nMoS2-in-nanoporous Au electrode demonstrates a 9-fold increase in sensitivity for detecting pyocyanin, a biomarker of Pseudomonas aeruginosa infection, compared with a flat electrode without nMoS2 loading. This study not only elucidates the redox characteristics of laser-fabricated zero-dimensional transition metal dichalcogenides but also presents a strategy to integrate semiconducting nanomaterials with metallic nanostructures for high-performance electrochemical sensing. Full article
(This article belongs to the Special Issue Nanomaterial-Driven Innovations in Biosensing and Healthcare)
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19 pages, 2145 KB  
Review
A Review on the Application of Catalytic Membranes Technology in Water Treatment
by Jun Dai, Yan Zhuang, Kinjal J. Shah and Yongjun Sun
Catalysts 2025, 15(11), 1081; https://doi.org/10.3390/catal15111081 - 14 Nov 2025
Cited by 3 | Viewed by 2029
Abstract
For effective water purification, the combination of membrane separation and catalytic degradation technologies not only permits continuous pollutant degradation but also successfully reduces membrane fouling. In recent years, catalytic membranes (CMs) have garnered a lot of interest in the water treatment industry. The [...] Read more.
For effective water purification, the combination of membrane separation and catalytic degradation technologies not only permits continuous pollutant degradation but also successfully reduces membrane fouling. In recent years, catalytic membranes (CMs) have garnered a lot of interest in the water treatment industry. The main benefits of CMs are methodically explained in this review, emphasizing the synergistic effect of membrane separation and catalysis. These benefits include stable catalyst loading achieved through membrane structure manipulation, nanoconfinement, and effective degradation of organic pollutants. The application of catalytic membranes in water treatment is then thoroughly summarized, and they are separated into five main groups based on their unique catalytic reaction mechanisms: ozone catalytic membranes, photocatalytic membranes, electrocatalytic membranes, Fenton-type catalytic membranes, and persulfate catalytic membranes. The mechanisms and performance characteristics of each kind of CM are looked at in greater detail. Finally, research directions and future prospects for water treatment using catalytic membranes are proposed. This review provides recommendations for future research and development to ensure the effective use of catalytic membranes in water treatment, in addition to providing a thorough examination of the advancements made in their application in the treatment of various wastewaters. Full article
(This article belongs to the Special Issue Nanomaterial Catalysts for Wastewater Treatments)
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19 pages, 4768 KB  
Article
Evaporation Behavior of Water in Confined Nanochannels Using Molecular Dynamics Simulation
by Sumith Yesudasan, Mamshad Mohammed, Joseph Marcello and Mark Taylor
J. Nucl. Eng. 2025, 6(4), 43; https://doi.org/10.3390/jne6040043 - 23 Oct 2025
Viewed by 1649
Abstract
This study presents a molecular dynamics (MD) investigation of water evaporation in copper nanochannels, with a focus on accurately modeling copper–water interactions through forcefield calibration. The TIP4P/2005 water model was coupled with the Modified Embedded Atom Method (MEAM) for copper, and the oxygen–copper [...] Read more.
This study presents a molecular dynamics (MD) investigation of water evaporation in copper nanochannels, with a focus on accurately modeling copper–water interactions through forcefield calibration. The TIP4P/2005 water model was coupled with the Modified Embedded Atom Method (MEAM) for copper, and the oxygen–copper Lennard–Jones (LJ) parameters were systematically tuned to match experimentally reported water contact angles (WCAs) on Cu (111) surfaces. Contact angles were extracted from simulation trajectories using a robust five-step protocol involving 2D kernel density estimation, adaptive thresholding, circle fitting, and mean squared error (MSE) validation. The optimized forcefield demonstrated strong agreement with experimental WCA values (50.2°–82.3°), enabling predictive control of wetting behavior by varying ε in the range 0.20–0.28 kcal/mol. Using this validated parameterization, we explored nanoscale evaporation in copper channels under varying thermal loads (300–600 K). The results reveal a clear temperature-dependent transition from interfacial-layer evaporation to bulk-phase vaporization, with evaporation onset and rate governed by the interplay between copper–water adhesion and thermal disruption of hydrogen bonding. These findings provide atomistically resolved insights into wetting and evaporation in metallic nanochannels, offering a calibrated framework for simulating phase-change heat transfer in advanced thermal management systems. Full article
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17 pages, 3085 KB  
Article
Three-Dimensionally Ordered Macroporous La2O3-Supported Ni Catalyst for Methane Dry Reforming
by Shoufu Li, Aizhong Ding, Wenchuan Zhang, Zhongdong Xie, Marco Petrangeli Papini, Yuanyan Xuan and Hongguang Zheng
Catalysts 2025, 15(10), 992; https://doi.org/10.3390/catal15100992 - 17 Oct 2025
Cited by 1 | Viewed by 1243
Abstract
Three-dimensionally ordered macroporous (3DOM) La2O3-supported Ni catalysts exhibit outstanding performance for methane dry reforming (DRM). The 5Ni/La2O3-3DOM catalyst achieves 79% CH4 and 84% CO2 conversions at 800 °C under the reaction conditions of [...] Read more.
Three-dimensionally ordered macroporous (3DOM) La2O3-supported Ni catalysts exhibit outstanding performance for methane dry reforming (DRM). The 5Ni/La2O3-3DOM catalyst achieves 79% CH4 and 84% CO2 conversions at 800 °C under the reaction conditions of atmospheric pressure, CH4:CO2 molar ratio of 1:1, and gas hourly space velocity (GHSV) = 36,000 mL·gcat−1·h−1, outperforming its counterparts (5Ni/La2O3-PP prepared by means of co-precipitation and 5Ni/La2O3-GNC prepared by means of glycine–nitrate combustion) by 15–20%. Long-term stability tests at 700 °C (same CH4:CO2 ratio and GHSV as above) show that the 5Ni/La2O3-3DOM catalyst maintains CH4 and CO2 conversions at approximately 80% and 85%, respectively, with zero deactivation over 50 h. Meanwhile, its carbon deposition rate plummets to 1.1 mg·g−1·h−1, which is 75% lower than that of the precipitation-derived 5Ni/La2O3-PP catalyst. This excellent performance stems from the synergy of nano-confined Ni particles (11.2 nm in crystallite size after reduction) and abundant surface oxygen species (38 μmol·g−1), establishing 3DOM La2O3 as a superior anti-coking support platform for scalable H2 production via DRM. Full article
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18 pages, 2110 KB  
Article
Wettability Effect on Nanoconfined Water’s Spontaneous Imbibition: Interfacial Molecule–Surface Action Mechanism Based on the Integration of Profession and Innovation
by Yanglu Wan, Wei Lu, Yang Jiao, Fulong Li, Mingfang Zhan, Zichen Wang and Zheng Sun
Nanomaterials 2025, 15(18), 1447; https://doi.org/10.3390/nano15181447 - 19 Sep 2025
Cited by 2 | Viewed by 885
Abstract
The effect of molecule–surface interaction strength on water becomes pronounced when pore size shrinks to the nanoscale, leading to the spatially varying viscosity and water slip phenomena that break the theoretical basis of the classic Lucas–Washburn (L-W) equation for the spontaneous imbibition of [...] Read more.
The effect of molecule–surface interaction strength on water becomes pronounced when pore size shrinks to the nanoscale, leading to the spatially varying viscosity and water slip phenomena that break the theoretical basis of the classic Lucas–Washburn (L-W) equation for the spontaneous imbibition of water. With the purpose of fulfilling the knowledge gap, the viscosity of nanoconfined water is investigated in relation to surface contact angle, a critical parameter manifesting microscopic molecule–surface interaction strength. Then, the water slip length at the nanoscale is determined in accordance with the mechanical balance of the first-layer water molecules, which enlarges gradually with increasing contact angle, indicating a weaker surface–molecule interaction. After that, a novel model for the spontaneous imbibition of nanoconfined water incorporating spatially inhomogeneous water viscosity and water slip is developed for the first time, demonstrating that the conventional model yields overestimations of 16.7–103.2%. Hydrodynamics affected by pore geometry are considered as well. The results indicate the following: (a) Enhanced viscosity resulting from the nanopore surface action reduces the water imbibition distance, the absolute magnitude of which could be 3 times greater than the positive impact of water slip. (b) With increasing pore size, the impact of water slip declines much faster than the enhanced viscosity, leading to the ratio of the nanoconfined water imbibition distance to the result of the L-W equation dropping rapidly at first and then approaching unity. (c) Water imbibition performance in slit nanopores is superior to that in nanoscale capillaries, stemming from the fact that the effective water viscosity in nano-capillaries is greater than that in slit nanopores by 5.1–22.1%, suggesting stronger hydrodynamic resistance. This research is able to provide an accurate prediction of spontaneous imbibition of nanoconfined water with microscopic mechanisms well captured, sharing broad application potential in hydraulic fracturing water analysis and water-flooding-enhanced oil/gas recovery. Full article
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