FlatChem最新文献

{"title":"In silico study on helicenes in hydrophobic natural deep eutectic solvent","authors":"Sara Rozas ,&nbsp;Pedro A. Marcos ,&nbsp;Alfredo Bol ,&nbsp;Mert Atilhan ,&nbsp;Santiago Aparicio","doi":"10.1016/j.flatc.2024.100769","DOIUrl":"10.1016/j.flatc.2024.100769","url":null,"abstract":"<div><div>This research explores the behavior of helicenes in Deep Eutectic Solvents (DES) formed by thymol and dodecanoic acid using a combined theoretical approach. COSMOtherm, Density Functional Theory (DFT), and molecular dynamics (MD) simulations were employed to elucidate the interactions between helicenes and the DES components at the molecular level. The behavior of helicenes in water was also studied as a reference system. COSMOtherm calculations provided insights into the thermodynamic properties of the system. DFT simulations allowed for the investigation of the electronic structure and bonding interactions between helicenes and DES molecules. Additionally, MD simulations offered dynamic information on the solvation behavior and conformational preferences of helicenes within the DES media. The combined approach provides a comprehensive understanding of the interactions between helicenes and thymol-dodecanoic acid DES. The research findings will contribute to the development of a theoretical framework for predicting the behavior of other functional molecules in DES environments. This knowledge has potential applications in various fields, including material science, catalysis, and drug delivery.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100769"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A high-performance boron nitride nanocomposite coating with enhanced anticorrosion and flame retardant properties for aerospace applications","authors":"S.P. Vinodhini ,&nbsp;Joseph Raj Xavier ,&nbsp;R. Ganesan","doi":"10.1016/j.flatc.2024.100771","DOIUrl":"10.1016/j.flatc.2024.100771","url":null,"abstract":"<div><div>The efficiency of impermeable, two-dimensional material-infused nanocomposites in preventing metal corrosion is becoming more widely acknowledged. The remarkable chemical and thermal durability of 3-(2-aminomethylamino)butyltrimethoxysilane (AMBMS)-functionalized hexagonal boron nitride (BN) sets it apart from others. This study looks into adding more graphitic carbon nitride (GCN) and functionalized BN to the polymer to make it more resistant to corrosion and fire. Electrochemical methods were used on aluminum substrates to evaluate the performance of the proposed polyurethane (PU)/functionalized BN/GCN coating in a 3.5 wt% NaCl solution. After 800 h of exposure, Electrochemical Impedance Spectroscopy (EIS) indicated a coating resistance of 1.15 × 10⁹ Ω.cm², indicating significant increases in corrosion resistance. The protection efficiency of the composite coating was calculated to be 99.9 %. Furthermore, the coating exhibited an angle of contact with water of 163°, indicating its exceptional water repellency. The PU/functionalized BN/GCN composite had a much lower peak heat release rate than pure PU, which means it is better at keeping flames from spreading. These enhancements contribute to improved safety in potential applications. This durability is particularly important for aerospace applications, where long-term performance is critical. In short, the addition of functionalized BN/GCN to PU coatings significantly enhances the material’s mechanical, flame retardant, and corrosion resistance qualities, making it ideal for use in harsh environments such as aerospace.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100771"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Co-use of laser texturing and graphene synthesis","authors":"S.Y. Misyura ,&nbsp;V.S. Morozov ,&nbsp;V.A. Andryuschenko ,&nbsp;K.V. Slyusarskiy","doi":"10.1016/j.flatc.2024.100770","DOIUrl":"10.1016/j.flatc.2024.100770","url":null,"abstract":"<div><div>The article is devoted to the study of wettability on combined textured surfaces (laser texturing): textured copper and graphene (Cu/G) synthesized on copper. For the first time the combined effect of various textures after laser texturing and graphene synthesis on corrosion current and wettability before and after corrosion is investigated. Previous research works have shown that the surface wettability after laser texturing varies greatly over time, from superhydrophilic to highly hydrophobic. However, the present work shows that the combined effect of laser texturing and graphene synthesis allows stabilizing the wettability of textured samples over time, as well as significantly reducing the impact of corrosion on the contact angle. The droplet contact angle changes slightly over time after corrosion. The smallest change in the contact angle corresponds to the Cu/G surface for textures with craters. At that, the corrosion current of the textured Cu/G sample is reduced 12–14 times, compared with the textured copper. The use of textures with craters provides higher corrosion resistance than in the case of textures without craters. The performed XPS analysis reveals that that the textured wall with craters has a maximum peak C = C (C1s XPS spectra). A new mechanism is proposed to explain the different wettability inversion period for textured copper with graphene synthesis. The wettability of textured surfaces is simulated using molecular dynamics methods. The contact angle of the nanodrop depends on both the textures and the hydrophilicity of the polished surface. The obtained results will be useful for the development of combined methods and composite materials in materials science to control wettability, stabilize surface properties, as well as to counteract aggressive environmental effects.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100770"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface functionalization of WS2 nanosheets with Poly(N-vinylcaprolactam) and vinylacetic acid for targeted drug release in prostate cancer","authors":"Mohammadreza Mahdavijalal ,&nbsp;Homayon Ahmad Panahi ,&nbsp;Elham Moniri ,&nbsp;Niloufar Torabi Fard","doi":"10.1016/j.flatc.2024.100777","DOIUrl":"10.1016/j.flatc.2024.100777","url":null,"abstract":"<div><div>Stimuli-responsive nanocarriers have gained attention in cancer therapy as a promising strategy because of their ability to enhance treatment efficacy and minimize off-target medication effects. This study introduces a novel nanopolymer responsive to pH and near-infrared (NIR) light as an intelligent carrier for delivering bicalutamide (BCT) into cancer cells. For this, the surface of tungsten disulfide (WS₂) nanosheets is modified with temperature-responsive (poly(N-vinylcaprolactam)) and pH-sensitive (vinylacetic acid) polymers and then characterized using TGA, FE-SEM, XRD, and FT-IR techniques. Experimental variables including pH (5.56), temperature (25 °C), and contact time (11.02 min) are optimized using response surface methodology (RSM) and central composite design (CCD), yielding an adsorption efficacy of 99.45 %. The RSM-CCD model’s capability is analyzed using the correlation coefficient (R2) and several statistical error functions, including average relative error (ARE), root mean square error (RMSE), hybrid fractional error function (HYBRID), and Chi-square test (χ2). The in vitro drug release procedure is evaluated at different pH levels (5.6 and 7.4) and temperatures (37 and 50 °C). The results showed a maximum BCT release of 87.2 % within 6 h at 50 °C and pH 5.6, compared to 13.3 % at 37 °C and pH 7.4. Moreover, the BCT-loaded carrier demonstrates complete BCT release (100 %) following 10 min of NIR irradiation at pH 5.6. The kinetic data confirm that the best fit belongs to the zero-order model, and the drug release followed the supercase II transport mechanism.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100777"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interlayer engineering of layered double hydroxides for advanced energy storage and conversion","authors":"Yiqun Chen ,&nbsp;Yan Zhang ,&nbsp;Xue Bai ,&nbsp;Jie Zhao,&nbsp;Lijun Yang,&nbsp;Xizhang Wang,&nbsp;Qiang Wu,&nbsp;Zheng Hu","doi":"10.1016/j.flatc.2024.100775","DOIUrl":"10.1016/j.flatc.2024.100775","url":null,"abstract":"<div><div>Layered double hydroxides (LDHs) are very attractive functional materials either for energy storage due to the high theoretical capacities or for energy conversion due to the abundant and tunable active sites. Many strategies have been developed to improve the energy storage and conversion performance such as morphology and composition regulation, defect engineering and interlayer engineering. We focus on the interlayer engineering of LDHs for advanced energy applications. Anion intercalation into the galleries of brucite-like layers can expand the interlayer distance to enhance mass/charge transfer and active sites exposure; exfoliation-reassembly with conductive materials can increase the electron transfer capability and the ratio of active sites, thus efficiently boosting their performances in energy applications. In this Review, the progress on interlayer engineering of LDHs via anion intercalation and exfoliation-reassembly as well as the improved energy storage and conversion performances are summarized. We also outline how interlayer engineering tunes the performances of LDHs, and discuss the key challenges and future directions. This Review sheds light on the exploration of advanced LDHs materials for energy storage and conversion, especially in supercapacitors and oxygen evolution electrocatalysis.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100775"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Review on multifunctional elastomeric composites-based sensing for monitoring of aquatic and terrestrial living species","authors":"Vineet Kumar,&nbsp;Md Najib Alam,&nbsp;Siraj Azam,&nbsp;Sang-Shin Park","doi":"10.1016/j.flatc.2024.100776","DOIUrl":"10.1016/j.flatc.2024.100776","url":null,"abstract":"<div><div>The most recent literature (<strong>2019</strong>–<strong>2024</strong>) on the multifunctionality of elastomeric matrix-based composites is reviewed in this paper. The main multifunctionality focus of this review lies in summarizing the sensing for monitoring terrestrial or aquatic living species. The review started with a brief overview of the key points like an introduction to elastomeric composites. Then, the use of these sensors for monitoring terrestrial and aquatic living species is covered followed by the key subjects covered in this review paper. After the introduction, the fabrication process of these elastomeric composites was reported with a special focus on sensor fabrication for monitoring the living species. After fabrication, a special focus on the mechanical, electrical, and thermal properties of these sensors-based elastomeric composites was presented. A special focus on electrical properties including linearity, gauge factors, response time, and finally recovery time was presented. After properties, the paper’s final part summarizes the industrial usefulness of the work reported in the literature. These include insight into insect motion, adhesion performance in jellyfish, and monitoring various human motions assisted by artificial intelligence. Finally, this review underscores the critical role of the use of these sensors for our technical future for terrestrial and aquatic living species.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100776"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Porous N, P co-doping Ti3C2Tx MXene for high-performance capacitive deionization","authors":"Siqi Gong ,&nbsp;Jing Li ,&nbsp;Fan Zhao ,&nbsp;Mengdie Yan ,&nbsp;Chenghao Huang ,&nbsp;Guanzhong Huo ,&nbsp;Chunli Li ,&nbsp;Bing Wu ,&nbsp;Jiapeng Liu","doi":"10.1016/j.flatc.2024.100772","DOIUrl":"10.1016/j.flatc.2024.100772","url":null,"abstract":"<div><div>The emerging energy-saving and environmentally friendly capacitive deionization (CDI) technology has attracted more and more attention. However, it remains a great challenge to develop CDI electrode materials with excellent comprehensive properties. Herein, the porous N, P co-doping Ti₃C₂T_x MXene (N, P-Ti₃C₂T_x) was prepared successfully by combining simple flocculation with an annealing process. Benefitting from the synergistic effect of the combination of porous structure and co-doping of N and P heteroatoms, the N, P-Ti₃C₂T_x exhibits substantial specific surface area, which provides more surface bounding active sites for electrochemical reactions, thus assisting to boost the CDI performance. As a result, the N, P-Ti₃C₂T_x exhibited an admirable salt (Na⁺) adsorption capacity of 53.3 mg g⁻¹ and exceptional recycling property. Impressively, the N, P-Ti₃C₂T_x also exhibited superior desalination performance of Pb²⁺, characterized by an exceptionally high desalination capacity of up to 168.2 mg g⁻¹ at 1.2 V, and the corresponding desalination rate reached 0.047 mg g⁻¹ s⁻¹. Additionally, the deionization mechanism involved was elucidated through a series of characterizations. This work will furnish an effective avenue for the innovative design of MXene-based electrode materials toward high-performance CDI.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"48 ","pages":"Article 100772"},"PeriodicalIF":5.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Prospects, challenges, and opportunities of the metals-modified TiO2 based photocatalysts for hydrogen generation under solar light irradiation: A review","authors":"Muhammad Mohsin ,&nbsp;Ijaz Ahmad Bhatti ,&nbsp;Muhammad Zeshan ,&nbsp;Maryam Yousaf ,&nbsp;Munawar Iqbal","doi":"10.1016/j.flatc.2023.100547","DOIUrl":"10.1016/j.flatc.2023.100547","url":null,"abstract":"<div><p>Hydrogen (H₂) is the most promising energy carrier as an alternative to diminishing fossil fuels because it is a safe, renewable, green energy resource and is environmentally sustainable. TiO₂ has received a lot of interest among photocatalytic materials because of its exceptional physicochemical features and strong catalytic performance in catalysis systems. In this review, we aim to provide an overview of the basic principle for photocatalytic water splitting, recent developments, comprehensive insights into the metal-modified TiO₂ interface to improve the H₂ production efficiency, doping materials, photocatalytic mechanism, and merits of metal-modified TiO₂ photocatalyst. The processes in TiO₂ photocatalysis are summarized based on the recent progress made in the fundamental instigations of bond breaking/forming and possible energy transfer processes in TiO₂ photocatalysis on the TiO₂ model surfaces, both experimentally and theoretically. The basic principles that govern TiO₂ photocatalysis and the mechanistic studies focusing on photocatalytic reactions have been discussed. This review would provide new inspirations and strategies to bring innovations in metal-modified photocatalytic materials water-splitting applications under solar light irradiation.</p></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"42 ","pages":"Article 100547"},"PeriodicalIF":6.2,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54322023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Highly active Mo-modified NiCoP/NiCoN flower-like sphere: Controlled phase engineering for efficient water splitting","authors":"Kai Chen ,&nbsp;Sunny Yadav ,&nbsp;Chiyeop Kim ,&nbsp;Vandung Dao ,&nbsp;Liyu Liu ,&nbsp;Yong-Zhu Yan ,&nbsp;Hoki Son ,&nbsp;In-Hwan Lee","doi":"10.1016/j.flatc.2023.100552","DOIUrl":"https://doi.org/10.1016/j.flatc.2023.100552","url":null,"abstract":"<div><p>Reasonable design and preparation of a versatile catalyst for the ultra-high efficiency energy conversion system has remarkable practical significance. Herein, a facile phase engineering strategy is employed to synthesize molybdenum modified nickel cobalt nitride and nickel cobalt phosphide flower-like sphere heterostructure (labeled as Mo-NiCoP/NiCoN FS) to improve the performance of Mo-NiCoN FS. The significant geometric structure advantages, the exposure to abundant active centers and the interfacial effect of heterostructure of the target product is evaluated in detail. When the as-obtained Mo-NiCoP/NiCoN FS is applied to the electrochemical bifunctional hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), it demonstrates remarkable electrocatalytic activity, high-conductivity and excellent corrosion resistance compared with Mo-NiCoN FS with a single phase. As a result, Mo-NiCoP/NiCoN FS indicates a low overpotential towards HER (204 mV at 10 mA/cm²) and OER (262 mV at 10 mA/cm²) compared with Mo-NiCoN (234 mV for HER and 357 mV for OER at 10 mA/cm²) in an alkaline medium and it exhibits excellent activity and stability during the dual-electrode full water-splitting. Therefore, the advanced nano-catalyst with superior activity developed through the controllable phase engineering method illustrates a potential application prospect in high efficiency energy equipment water-splitting and fuel-cells.</p></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"42 ","pages":"Article 100552"},"PeriodicalIF":6.2,"publicationDate":"2023-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"6709442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Performance improvement strategy for water treatment films: MXene and GO","authors":"Ke-xin Tao ,&nbsp;Li-yue Sun ,&nbsp;De-hao Yu ,&nbsp;Chen-yu Jia ,&nbsp;Zhao-ge Juan ,&nbsp;Yao Wang ,&nbsp;Yan-xin Wang ,&nbsp;Matt J. Kipper ,&nbsp;Lin-jun Huang ,&nbsp;Jian-guo Tang","doi":"10.1016/j.flatc.2023.100548","DOIUrl":"https://doi.org/10.1016/j.flatc.2023.100548","url":null,"abstract":"<div><p>The shortage of water resources will continue to drive the need for technologies for water purification. Membrane separation has become the most commonly used technology for water treatment due to its low environmental impact, high efficiency, low cost and convenient operation. This technology has found widespread applications in various fields such as desalination, the separation of textile wastewater dyes and salts, oil–water separation, removal of heavy metal ions and antibacterial materials. The pores on the surface of the two-dimensional (2D)layered materials and the nano-scale interlayer spacing formed by the stacking of sheets can provide an effective path for the solution to pass through. By adjusting the number and diameter of the surface pores and the interlayer spacing that salt ions and macromolecular <em>etc</em>. are separated from the aqueous solution to meet the needs of industry and life. The graphene oxide (GO) family has been widely used in water treatment for decades due to it's unique layered 2D structure. Since its discovery in 2011, MXene has become the most promising new 2D material after GO in the field of water treatment. Although GO and MXene membranes have occupied important positions in the field of water treatment, some technological challenges still limit their widespread application, including low water flux, low rejection rate, low stability and complicated manufacturing processes. To systematically understand and solve the above problems, this paper compares and analyzes the similarities and differences between the two materials including their structure, preparation methods, membrane performance, water treatment principle and optimization strategies, and applications in water treatment. A variety of commonly used materials preparation methods are summarized, and the performance optimization strategies that can be implemented to solve the current water treatment membrane problems are highlighted. The comparative analysis reveals that the preparation methods for GO are more mature than those of MXene. GO membranes may achieve slightly higher hydrophilicity, but relatively lower water flux. The properties of the membranes can be controlled by chemical and physical modifications, including chemical crosslinking, intercalation, and surface modification to obtain performance improvement for membrane separation. This work will help researchers to choose more suitable materials and preparation methods tailored to specific needs, and it summarizes conditions for the preparation of GO and MXene membranes with wider application range and higher quality.</p></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"42 ","pages":"Article 100548"},"PeriodicalIF":6.2,"publicationDate":"2023-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"6709476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}