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3D printing of models of carbon nanotubes and related nanomaterials 碳纳米管及相关纳米材料模型的3D打印
IF 3.1
Carbon Trends Pub Date : 2025-03-18 DOI: 10.1016/j.cartre.2025.100498
Juliana Gretz , Sebastian Kruss
{"title":"3D printing of models of carbon nanotubes and related nanomaterials","authors":"Juliana Gretz ,&nbsp;Sebastian Kruss","doi":"10.1016/j.cartre.2025.100498","DOIUrl":"10.1016/j.cartre.2025.100498","url":null,"abstract":"<div><div>The structure of materials determines their properties. Visualizing molecular or nanoscale structures is crucial to understanding this relationship. Carbon nanomaterials are a particularly good example. Single walled carbon nanotubes (SWCNTs) have different structures (chiralities), which translate into distinct optical colors and fluorescence properties. Nevertheless, it is difficult to comprehend why materials made only from carbon atoms have these different properties. Haptic materials can play a significant role in engaging newcomers, for public outreach as well as visualizing and explaining basic concepts of chemistry and physics for more advanced scientists. This article provides a beginner-friendly workflow to create 3D models of SWCNTs, graphene (nanoribbons/nanosheets) or modifications from scratch.</div><div>All used programs for chemical modeling are free to use, and no prior experience is required to follow the instructions. Exemplarily, a model of a single walled carbon nanotube (SWCNT) is created in Avogadro. This file is then imported into Blender to customize the layout. In a next step the generated files are processed (sliced) to translate it into the language of a 3D printer. This article provides a tutorial for 3D print SWCNTs and related materials, introduces the computational tools that are necessary, and discusses teaching examples.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100498"},"PeriodicalIF":3.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Facile synthesis of MnSe@MoSe2 grown on MWCNT for high-performance supercapacitors 在 MWCNT 上生长的 MnSe@MoSe2 的简易合成,用于高性能超级电容器
IF 3.1
Carbon Trends Pub Date : 2025-03-18 DOI: 10.1016/j.cartre.2025.100496
Hossein Shahidi Shahidani , Mohammad Bagher Askari , Majid Seifi
{"title":"Facile synthesis of MnSe@MoSe2 grown on MWCNT for high-performance supercapacitors","authors":"Hossein Shahidi Shahidani ,&nbsp;Mohammad Bagher Askari ,&nbsp;Majid Seifi","doi":"10.1016/j.cartre.2025.100496","DOIUrl":"10.1016/j.cartre.2025.100496","url":null,"abstract":"<div><div>Transition metal selenides (TMSs) are recognized for their excellent electrical and mechanical characteristics, as well as their availability and low cost, which have made them a focal point in materials research. Herein, we explore how multi-walled carbon nanotubes influence the electrochemical characteristics of manganese selenide (MnSe) and molybdenum diselenide (MoSe<sub>2</sub>) compounds. Specifically, MnSe@MoSe<sub>2</sub> electrode was synthesized on MWCNTs using a hydrothermal technique, and after synthesis, the samples were studied by various analytical techniques. Galvanostatic charge-discharge measurements, electrochemical impedance spectroscopy, and cyclic voltammetry demonstrated the synthesized composites’ strong potential for supercapacitor applications. The specific capacitance of MnSe@MoSe<sub>2</sub>/MWCNT was calculated to be 1033 F/g, maintaining 99 % stability over 2000 cycles at a current density of 5 A/g. Also, the dense morphology of nanosheets showed that the MnSe@MoSe<sub>2</sub>/MWCNT composite has more electrochemical active sites to absorb more electrolyte ions, facilitating reduced internal resistance, and improved ion transport efficiency. Therefore, these characteristics suggest that the material is a strong candidate for systems with energy storage electrodes.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"20 ","pages":"Article 100496"},"PeriodicalIF":3.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of zirconium carbide via sol-gel method as a precursor for micro- and mesoporous carbide-derived carbon materials 溶胶-凝胶法制备碳化锆微孔和介孔碳化物衍生碳材料的前驱体
IF 3.1
Carbon Trends Pub Date : 2025-03-13 DOI: 10.1016/j.cartre.2025.100494
Maarja Paalo , Selin Su Yegit , Lilian Moumaneix , Tanja Kallio , Alar Jänes
{"title":"Synthesis of zirconium carbide via sol-gel method as a precursor for micro- and mesoporous carbide-derived carbon materials","authors":"Maarja Paalo ,&nbsp;Selin Su Yegit ,&nbsp;Lilian Moumaneix ,&nbsp;Tanja Kallio ,&nbsp;Alar Jänes","doi":"10.1016/j.cartre.2025.100494","DOIUrl":"10.1016/j.cartre.2025.100494","url":null,"abstract":"<div><div>The sol-gel method was used to synthesize a carbide precursor, which was then chlorinated to obtain micro- and mesoporous carbon material. Zirconium alkoxide was used as the starting material in the sol-gel synthesis process. The final carbon material was produced by chlorinating the sol-gel synthesized carbide at three different chlorination temperatures, 700 °C, 800 °C and 900 °C. Characterization of the synthesized carbide precursor and the final carbon materials revealed that all materials were porous. Sorption measurements were used to calculate specific surface areas using non-local density functional theory (NLDFT). The surface area of the sol-gel synthesized carbide reached up to 65 m<sup>2</sup> g<sup>−1</sup>, while the carbon materials achieved surface areas up to 1570 m<sup>2</sup> g<sup>−1</sup>. For comparison, carbide-derived carbon materials were also synthesized from commercial zirconium carbide. The commercial zirconium carbide has very low porosity, resulting in a final carbon material that was primarily microporous, with a specific NLDFT surface area similar to that of sol-gel synthesized carbide-derived carbon material. However, the key difference is that carbon materials derived from commercial zirconium carbide contained only micropores, whereas the sol-gel synthesized carbide-derived carbon also have mesoporous areas. This mesoporosity is crucial for applications such as rapid ion transport in supercapacitor electrodes.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100494"},"PeriodicalIF":3.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143641911","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnetic coupling of iron-based ferromagnetic nanoclusters encapsulated inside double-wall carbon nanotubes 双壁碳纳米管内铁基铁磁纳米团簇的磁耦合
IF 3.1
Carbon Trends Pub Date : 2025-03-10 DOI: 10.1016/j.cartre.2025.100483
Wilson Nieto , Johnny Chimborazo , Hidetsugu Shiozawa , Thomas Pichler , Paola Ayala , Dario Niebieskikwiat
{"title":"Magnetic coupling of iron-based ferromagnetic nanoclusters encapsulated inside double-wall carbon nanotubes","authors":"Wilson Nieto ,&nbsp;Johnny Chimborazo ,&nbsp;Hidetsugu Shiozawa ,&nbsp;Thomas Pichler ,&nbsp;Paola Ayala ,&nbsp;Dario Niebieskikwiat","doi":"10.1016/j.cartre.2025.100483","DOIUrl":"10.1016/j.cartre.2025.100483","url":null,"abstract":"<div><div>Understanding the magnetic properties of hybrids of carbon nanotubes is an intriguing matter that offers a vastly unexplored playground for fundamental research and promising applications. The magnetic properties of bundles of double-wall carbon nanotubes encapsulating cementite ferromagnetic nanoclusters (of <span><math><mo>∼</mo></math></span> 3–4 nm in length) are here studied. VSM magnetometry shows clear evidence of interparticle magnetic interactions and a large interface exchange coupling of the nanoclusters with the carbon matrix, characterized by a surface anisotropy field <span><math><mrow><msub><mrow><mi>H</mi></mrow><mrow><mi>K</mi></mrow></msub><mo>∼</mo><mn>67</mn></mrow></math></span> kOe. Using a well-known measurement protocol, a magnetic activation volume for magnetization reversal was estimated as <span><math><mrow><mo>∼</mo><mn>420</mn><mspace></mspace><msup><mrow><mi>nm</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span>. This large volume involves around 270 cementite nanoparticles mutually coupled through the conduction electrons of the nanotubes, which provide the ground for a large magnetic correlation length, thus favoring their possible application in spintronic devices.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100483"},"PeriodicalIF":3.1,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural and electrochemical characterization of diatomite with lignin, glucose, activated carbon and magnetic nanoparticles 木质素、葡萄糖、活性炭和磁性纳米颗粒对硅藻土的结构和电化学表征
IF 3.1
Carbon Trends Pub Date : 2025-03-06 DOI: 10.1016/j.cartre.2025.100492
Maria Silva , Sarah Briceño , Karla Vizuete , Alexis Debut , Gema González
{"title":"Structural and electrochemical characterization of diatomite with lignin, glucose, activated carbon and magnetic nanoparticles","authors":"Maria Silva ,&nbsp;Sarah Briceño ,&nbsp;Karla Vizuete ,&nbsp;Alexis Debut ,&nbsp;Gema González","doi":"10.1016/j.cartre.2025.100492","DOIUrl":"10.1016/j.cartre.2025.100492","url":null,"abstract":"<div><div>This work explores the synthesis and characterization of Diatomite-based composites and the effect of the carbon source (Glucose, Lignin, and Activated Carbon) along with magnetic nanoparticles on the structural and electrochemical properties. The samples were characterized using X-ray diffraction (XRD), Energy Dispersive spectroscopy (EDS), Raman spectroscopy, Electrochemical Impedance spectroscopy (EIS), and Cyclic voltammetry. Our results reveal that the glucose composite exhibited the highest conductivity and electrochemical performance compared to those made with lignin and activated carbon due to forming iron carbide and graphite-like structures. These findings suggest that selecting carbon sources and incorporating magnetic nanoparticles optimize diatomite-based materials for potential applications as electrode materials.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100492"},"PeriodicalIF":3.1,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Diatomite with TiO2 nanoparticles for the photocatalytic degradation of methylene blue 硅藻土用TiO2纳米颗粒光催化降解亚甲基蓝
IF 3.1
Carbon Trends Pub Date : 2025-03-04 DOI: 10.1016/j.cartre.2025.100488
Ariel Josue Ojeda Coba , Sarah Briceño , Karla Vizuete , Alexis Debut , Gema González
{"title":"Diatomite with TiO2 nanoparticles for the photocatalytic degradation of methylene blue","authors":"Ariel Josue Ojeda Coba ,&nbsp;Sarah Briceño ,&nbsp;Karla Vizuete ,&nbsp;Alexis Debut ,&nbsp;Gema González","doi":"10.1016/j.cartre.2025.100488","DOIUrl":"10.1016/j.cartre.2025.100488","url":null,"abstract":"<div><div>Water pollution caused by industrial dyes, such as methylene blue (MB), poses a significant environmental challenge due to its high toxicity and persistence. This study reports the photodegradation of methylene blue using diatomite loaded with titanium dioxide (TiO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) nanoparticles. The samples were characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The photodegradation of methylene blue was measured using ultraviolet–visible spectroscopy. The results indicate that the porous structure of diatomite, combined with the photocatalytic properties of the anatase and rutile phases, enhances the photodegradation process of Methylene blue, achieving an efficiency of 80% in 270 min under natural sunlight. These findings highlight the potential of the diatomite-TiO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> composite as a low-cost and effective solution for water purification and environmental remediation.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100488"},"PeriodicalIF":3.1,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
X-ray tomo-ptychography of single micrometric carbon and basalt fibres 单微米碳和玄武岩纤维的x射线断层照相
IF 3.1
Carbon Trends Pub Date : 2025-03-03 DOI: 10.1016/j.cartre.2025.100490
M. Ducousso , J. Rinkel , W. Boutu , F. Jenson , J. Pérez , P. Margerit , N. Quaglia , E. Heriprë , J.P. Marquez Costa , L. Courapied
{"title":"X-ray tomo-ptychography of single micrometric carbon and basalt fibres","authors":"M. Ducousso ,&nbsp;J. Rinkel ,&nbsp;W. Boutu ,&nbsp;F. Jenson ,&nbsp;J. Pérez ,&nbsp;P. Margerit ,&nbsp;N. Quaglia ,&nbsp;E. Heriprë ,&nbsp;J.P. Marquez Costa ,&nbsp;L. Courapied","doi":"10.1016/j.cartre.2025.100490","DOIUrl":"10.1016/j.cartre.2025.100490","url":null,"abstract":"<div><div>Carbon fibre-based composite materials are essential for emissions reduction in transportation. However, the physical properties of their main component, i.e. the micro-size carbon fibres, are still poorly documented because of experimental difficulties. Such material is however known for presenting high anisotropy between off- and on-axis properties. Here we have used Ptychography X-ray Computed Tomography to probe quantitatively the bulk electronic density and the morphology of micrometric carbon and basalt fibres. The carbon fibre exhibits a density variation as function of its radius, with a maximum at its center and a minimum around half of the radius, while the basalt fibre is homogeneous. Morphology is investigated at the fibre scale to quantify its deviations from a perfect cylinder and at the nanoscale to evaluate the texture of the surface. Resolutions are around 200 nm. This pioneering work should open new understandings and bulk or surface experimentations on single micron-size fibres at the nanoscale.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100490"},"PeriodicalIF":3.1,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fabrication and evaluation of carbon black of waste Tyre-derived activated carbon electrodes for enhanced supercapacitor performance 制备和评估由废轮胎衍生的炭黑活性炭电极,以提高超级电容器性能
IF 3.1
Carbon Trends Pub Date : 2025-02-26 DOI: 10.1016/j.cartre.2025.100489
Damu V. Rupnar , Hemraj M. Yadav , A.V.S.L. Sai Bharadwaj , Pradip B. Sarawade , Niranjan S. Ramgir , Gajanan S. Ghodake , Bharat G. Pawar
{"title":"Fabrication and evaluation of carbon black of waste Tyre-derived activated carbon electrodes for enhanced supercapacitor performance","authors":"Damu V. Rupnar ,&nbsp;Hemraj M. Yadav ,&nbsp;A.V.S.L. Sai Bharadwaj ,&nbsp;Pradip B. Sarawade ,&nbsp;Niranjan S. Ramgir ,&nbsp;Gajanan S. Ghodake ,&nbsp;Bharat G. Pawar","doi":"10.1016/j.cartre.2025.100489","DOIUrl":"10.1016/j.cartre.2025.100489","url":null,"abstract":"<div><div>The growing demand for energy and the necessity for environmentally sustainable solutions necessitate the development of innovative materials. Activated carbon, widely used for supercapacitor electrodes, is traditionally derived from petroleum-based sources. This research presents a novel method for synthesizing activated carbon from waste tyres, offering a sustainable alternative additionally, it also incorporates a method for recycling the waste carbon materials. The waste tyre carbon was collected and chemically activated using an aqueous zinc chloride solution, followed by drying and calcination at different temperature. The electrochemical performance of the activated carbon electrodes was tested in both aqueous and ionic liquid electrolytes. The results demonstrated that the activated carbon electrodes achieved a specific capacitance of 1478.80 F/g at 100mV/s in an aqueous electrolyte. Additionally, in an ionic liquid electrolyte, the electrodes exhibited an energy density of 273.55 Wh/kg. These findings validate the effectiveness of waste tyre-derived activated carbon as a high-performance, sustainable material for energy storage applications, particularly in supercapacitors.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100489"},"PeriodicalIF":3.1,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143619313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Graphene-modified g-C3N4/ α-Fe2O3 systems for light-induced hydrogen generation 石墨烯修饰g-C3N4/ α-Fe2O3光致制氢体系
IF 3.1
Carbon Trends Pub Date : 2025-02-26 DOI: 10.1016/j.cartre.2025.100491
Wassila Touati , Miroslava Filip Edelmannová , Mohamed Karmaoui , Ahmed Bekka , Clarisse Furgeaud , Chakib Alaoui , Imene kadi Allah , Bruno Figueiredo , J.A. Labrincha , Raul Arenal , Kamila Koci , David Maria Tobaldi
{"title":"Graphene-modified g-C3N4/ α-Fe2O3 systems for light-induced hydrogen generation","authors":"Wassila Touati ,&nbsp;Miroslava Filip Edelmannová ,&nbsp;Mohamed Karmaoui ,&nbsp;Ahmed Bekka ,&nbsp;Clarisse Furgeaud ,&nbsp;Chakib Alaoui ,&nbsp;Imene kadi Allah ,&nbsp;Bruno Figueiredo ,&nbsp;J.A. Labrincha ,&nbsp;Raul Arenal ,&nbsp;Kamila Koci ,&nbsp;David Maria Tobaldi","doi":"10.1016/j.cartre.2025.100491","DOIUrl":"10.1016/j.cartre.2025.100491","url":null,"abstract":"<div><div>Photocatalysis represents an advanced and efficient technology for harnessing light energy. The non-toxicity, affordability, and versatility of this technique render it particularly attractive for hydrogen production via water splitting. Nevertheless, the primary challenge lies in identifying materials capable of efficiently catalyzing the water splitting reaction upon exposure to light. This study presents the influence of the quantity of hematite and graphene on g-C<sub>3</sub>N<sub>4</sub> in the context of hydrogen generation from methanol-water decomposition under UVC irradiation. Pure g-C<sub>3</sub>N<sub>4</sub> exhibits the highest hydrogen generation efficiency. However, adding hematite decreases photocatalytic efficiency, likely due to the formation of a type II heterojunction between α-Fe<sub>2</sub>O<sub>3</sub> and g-C<sub>3</sub>N<sub>4</sub>, which reduces the overall reduction capacity of the system. While incorporating graphene into the g-C<sub>3</sub>N<sub>4</sub>/α-Fe<sub>2</sub>O<sub>3</sub> system enhances photocatalytic efficiency by improving electron mobility and prolonging the lifetime of photo-generated excitons, the highest yield was achieved with BUF10/GNP0.5. This research offers valuable insights into charge transfer and separation processes for photo-generated excitons within the g-C<sub>3</sub>N<sub>4</sub>/α-Fe<sub>2</sub>O<sub>3</sub> and g-C<sub>3</sub>N<sub>4</sub>/α-Fe<sub>2</sub>O<sub>3</sub>/graphene systems in the context of light-induced hydrogen production.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100491"},"PeriodicalIF":3.1,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nanoconfined water phase transitions in infinite graphene slits: Molecular dynamics simulations and mean-field insights 无限石墨烯狭缝中的纳米限水相变:分子动力学模拟和平均场见解
IF 3.1
Carbon Trends Pub Date : 2025-02-25 DOI: 10.1016/j.cartre.2025.100485
Felipe Hawthorne, Virgília M.S. Neta, José A. Freire, Cristiano F. Woellner
{"title":"Nanoconfined water phase transitions in infinite graphene slits: Molecular dynamics simulations and mean-field insights","authors":"Felipe Hawthorne,&nbsp;Virgília M.S. Neta,&nbsp;José A. Freire,&nbsp;Cristiano F. Woellner","doi":"10.1016/j.cartre.2025.100485","DOIUrl":"10.1016/j.cartre.2025.100485","url":null,"abstract":"<div><div>Recent experimental and computational studies have demonstrated that nanoconfinement profoundly alters the phase behavior of water, facilitating complex phase transitions at pressures and temperatures far lower than typically observed in bulk systems. When combined with adsorption, nanoconfinement substantially enhances water uptake, primarily due to condensation occurring at the onset of the isotherm curve—a phenomenon intimately related to the facilitated formation of hydrogen bond networks. In this study, we adopt a dual approach to investigate water confined within infinite graphene slits. Our Molecular Dynamics simulations reveal hysteresis across all investigated temperatures. Unlike in finite slits, where hysteresis arises due to surface tension effects at the edges, in the case of infinite slits, the hysteresis is the result of a genuine phase transition at the nanoscale. We analyze the spatial and orientational arrangements of the water molecules, demonstrating how the graphene surface promotes the formation of a hydrogen bond network in the adjacent water layers. The remarkably low pressure required for water uptake in this nano-environment is explained at the mean-field level using a simple interacting lattice model. This is attributed to the exponential dependence of the critical pressure on the adsorbate–adsorbent interaction.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"19 ","pages":"Article 100485"},"PeriodicalIF":3.1,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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