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Highly efficient overall photocatalytic water splitting in 2D heterostructure GaSe/ScGaSe3 二维异质结构GaSe/ScGaSe3的高效全光催化水裂解
IF 5.9 3区 材料科学
FlatChem Pub Date : 2025-01-01 DOI: 10.1016/j.flatc.2024.100798
Chao He , Du He , Qinghua Lv , Bei Peng , Hao Wang , Pan Zhang , Jun-Hui Yuan , Jiafu Wang , Hui Lv
{"title":"Highly efficient overall photocatalytic water splitting in 2D heterostructure GaSe/ScGaSe3","authors":"Chao He ,&nbsp;Du He ,&nbsp;Qinghua Lv ,&nbsp;Bei Peng ,&nbsp;Hao Wang ,&nbsp;Pan Zhang ,&nbsp;Jun-Hui Yuan ,&nbsp;Jiafu Wang ,&nbsp;Hui Lv","doi":"10.1016/j.flatc.2024.100798","DOIUrl":"10.1016/j.flatc.2024.100798","url":null,"abstract":"<div><div>In the field of photocatalytic water splitting, the efficient utilization of solar energy is paramount. However, until now, the infrared and ultraviolet portions of the solar spectrum, which collectively constitute nearly half of the total solar energy, have remained underutilized, resulting in significant losses in solar energy utilization efficiency. Herein, we meticulously design a type-II band-aligned GaSe/ScGaSe<sub>3</sub> heterostructure and meticulously examine its photocatalytic capabilities through rigorous first-principles calculations. The calculation results reveal the valence band and conduction band are distributed on two opposite surfaces with a large electrostatic potential difference produced by the intrinsic dipole of the photocatalyst. This surface potential difference, acting as an auxiliary booster for photoexcited electrons, This enables the GaSe/ScGaSe<sub>3</sub> heterostructure to exhibit a minimal indirect band gap of 0.44 eV, ensuring effective photocatalytic water splitting reactions at all pH values under the action of the inherent electric field. Furthermore, the heterostructure possesses unique optical properties, demonstrating a high light absorption coefficient. It captures an impressive 10 % to 43 % of visible and ultraviolet light, significantly enhancing the utilization efficiency of sunlight. Encouragingly, our analysis shows that the corrected solar-to-hydrogen (STH) efficiency of this heterostructure is 33.77 %, marking a tremendous leap of 346 % compared to standalone GaSe monolayers. Additionally, the application of biaxial tensile strain further boosts this efficiency to an astonishing 36.46 %. These remarkable characteristics not only emphasize the immense potential and broad application prospects of the GaSe/ScGaSe<sub>3</sub> heterostructure but also underscore its significance in advancing the field of photocatalytic water splitting.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100798"},"PeriodicalIF":5.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182940","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}
引用次数: 0
Boron phosphide (BP) graphenylene as work function-type sensor for glucose detection: First-principles investigations 磷化硼 (BP) 石墨苯作为功函数型传感器用于葡萄糖检测:第一原理研究
IF 5.9 3区 材料科学
FlatChem Pub Date : 2025-01-01 DOI: 10.1016/j.flatc.2025.100810
Yusuf Zuntu Abdullahi , Sohail Ahmad , José A.S. Laranjeira , Nicolas F. Martins
{"title":"Boron phosphide (BP) graphenylene as work function-type sensor for glucose detection: First-principles investigations","authors":"Yusuf Zuntu Abdullahi ,&nbsp;Sohail Ahmad ,&nbsp;José A.S. Laranjeira ,&nbsp;Nicolas F. Martins","doi":"10.1016/j.flatc.2025.100810","DOIUrl":"10.1016/j.flatc.2025.100810","url":null,"abstract":"<div><div>Diabetes is a chronic metabolic disorder characterized by elevated blood sugar levels, leading to severe health complications. Non-invasive glucose monitoring is essential for effective diabetes management, and porous materials are promising candidates for this purpose due to their high surface-to-volume ratio and the availability of active sites for adsorption. In this study, we explore the potential of g-BP (graphenylene-like boron phosphide) as a non-enzymatic glucose sensor. Adsorption energies (E<span><math><msub><mrow></mrow><mrow><mi>a</mi><mi>d</mi><mi>s</mi></mrow></msub></math></span>) for glucose, fructose, and xylose on gaseous (aqueous) media were calculated as −0.74 eV (−1.13 eV), −0.66 eV (−1.04 eV), and −0.58 eV (−1.07 eV), respectively, with the sugar molecules chemisorbed on the g-BP surface. The variations on E<span><math><msub><mrow></mrow><mrow><mi>a</mi><mi>d</mi><mi>s</mi></mrow></msub></math></span> when water molecules are present are due to hydrogen bonding interactions between H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O and the sugars. Recovery time results indicate that the g-BP monolayer can be utilized as a reusable sensor for these sugar molecules with high selectivity. A band gap opening of approximately 0.67 eV is observed under the adsorption of all sugar molecules. Notably, the work function (<span><math><mi>ϕ</mi></math></span>) of g-BP changes significantly upon glucose adsorption for both gaseous and aqueous environments, making it highly sensitive for glucose detection. These findings suggest that g-BP is a promising material for non-invasive work function glucose sensors, as well as for diabetes management.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100810"},"PeriodicalIF":5.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182941","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}
引用次数: 0
Graphene oxide functionalized halloysite nanotubes for voltammetric determination of psychoactive drug from alcoholic and non-alcoholic drinks 氧化石墨烯功能化哈洛石纳米管用于伏安法测定酒精和非酒精饮料中的精神活性药物
IF 5.9 3区 材料科学
FlatChem Pub Date : 2025-01-01 DOI: 10.1016/j.flatc.2024.100794
Gurpreet Kaur , Garima , Varnika Prakash , Swati Gupta , Manoj Kumar Chaudhary , S.K. Mehta , Shweta Sharma
{"title":"Graphene oxide functionalized halloysite nanotubes for voltammetric determination of psychoactive drug from alcoholic and non-alcoholic drinks","authors":"Gurpreet Kaur ,&nbsp;Garima ,&nbsp;Varnika Prakash ,&nbsp;Swati Gupta ,&nbsp;Manoj Kumar Chaudhary ,&nbsp;S.K. Mehta ,&nbsp;Shweta Sharma","doi":"10.1016/j.flatc.2024.100794","DOIUrl":"10.1016/j.flatc.2024.100794","url":null,"abstract":"<div><div>In context to the widespread misuse of benzodiazepines, a novel platform based on the graphene oxide functionalized halloysite nanotubes (HNT/GO) has been introduced for the electrochemical detection of commonly abused date rape drug-nitrazepam (NZP). In this work, HNT/GO composite has been synthesized <em>via</em> simple stirring method and the fabricated materials were characterized by using combination of spectroscopic, microscopic, X-ray and voltammetric techniques i.e., FTIR, FE-SEM-EDX, TEM, XRD, XPS and Cyclic voltammetry. Surface modification of HNTs with GO increased the synergistic properties of both the materials for electrochemical sensing of nitrazepam. Specifically, HNTs provided high surface area, nanotubular morphology with unique surface functionalities and GO added electron rich functional sites. Combination of HNTs with GO significantly increased electrochemical active surface area from 0.06 to 0.236 cm<sup>2</sup> which increased electron transfer on the surface of electrode towards electrochemical reduction of nitrazepam. The developed sensor showed excellent electrochemical response for nitrazepam detection with a linear dynamic range of 0.16–150 μM and limit of detection 0.79 μM. The proposed sensor has successfully been employed for electrochemical determination of nitrazepam in non-alcoholic and alcoholic drinks without any sample pre-treatment.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100794"},"PeriodicalIF":5.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182938","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}
引用次数: 0
Heteroatom-doped graphene: From fabrication to supercapacitor and batteries energy storage applications 掺杂杂原子的石墨烯:从制造到超级电容器和电池储能应用
IF 5.9 3区 材料科学
FlatChem Pub Date : 2025-01-01 DOI: 10.1016/j.flatc.2025.100807
Oladipo Folorunso , Rotimi Sadiku , Yskandar Hamam , Williams Kupolati
{"title":"Heteroatom-doped graphene: From fabrication to supercapacitor and batteries energy storage applications","authors":"Oladipo Folorunso ,&nbsp;Rotimi Sadiku ,&nbsp;Yskandar Hamam ,&nbsp;Williams Kupolati","doi":"10.1016/j.flatc.2025.100807","DOIUrl":"10.1016/j.flatc.2025.100807","url":null,"abstract":"<div><div>Graphene, despite its exceptional properties, requires certain surface and structural modifications to enhance its performance in energy storage applications. The introduction of dopants can create charge carriers that can improve electrical conductivity and the overall properties of graphene. However, careful control over dopant concentration is crucial since excessive doping can lead to the formation of defects that can hinder electron mobility. This review discussed the functionalization of graphene, dopant selection criteria, heteroatom-doped graphene preparation techniques, and the energy storage applications of the doped graphene system. Dopant selection is very important as it determines the applications of the doped graphene. Various synthesis methods, including chemical vapor deposition (CVD), solvothermal, hydrothermal, ball milling, electrochemical synthesis, thermal annealing, plasma synthesis, and arc discharge, have been explored for the fabrication of heteroatom-doped graphene. Each technique presents its distinct advantages and challenges, thereby influencing the materials scalability, cost, and properties. For instance, solvothermal and hydrothermal methods can produce scalable and cost-effective materials, while ball-milling and the electrochemical synthesis routes offer simplicity and low operational costs. The CVD technique, while advantageous, faces challenges in large-scale production, due to some complex mechanisms. Plasma synthesis provides tunability and environmental benefits but suffers from high-temperature issues. The thermal annealing and the arc discharge methods offer efficient production, but they require thorough optimization of temperature and current, respectively. Therefore, this review provides concise evidence and a thorough examination of the production of heteroatom-doped graphene for supercapacitor and lithium-ion batteries energy storage applications. Hydrothermal and solvothermal synthesis methods have shown high possibilities in the production of sustainable heteroatom-doped graphene for energy storage applications. The review further confirms the possibility for the use of heteroatom-doped graphene, with its fast electrolyte ion diffusion, compact porosity, high capacitance, and long cycle life, in the production of commercial supercapacitor, lithium-ion and sodium-ion batteries electrodes.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100807"},"PeriodicalIF":5.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182937","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}
引用次数: 0
Insight on electronic and thermal behaviors of conductive MXene-based composite material and their electromagnetic shielding Applications: A Review 导电mxene基复合材料的电子和热行为及其电磁屏蔽应用综述
IF 5.9 3区 材料科学
FlatChem Pub Date : 2024-11-26 DOI: 10.1016/j.flatc.2024.100782
Ranlu Miao , Qixun Xia , Libo Wang , Qianku Hu , Nanasaheb M. Shinde , Aiguo Zhou
{"title":"Insight on electronic and thermal behaviors of conductive MXene-based composite material and their electromagnetic shielding Applications: A Review","authors":"Ranlu Miao ,&nbsp;Qixun Xia ,&nbsp;Libo Wang ,&nbsp;Qianku Hu ,&nbsp;Nanasaheb M. Shinde ,&nbsp;Aiguo Zhou","doi":"10.1016/j.flatc.2024.100782","DOIUrl":"10.1016/j.flatc.2024.100782","url":null,"abstract":"<div><div>MXenes, a family of two-dimensional materials, have garnered significant attention due to their excellent electrical conductivity, large specific surface area, and simple processing methods. Their discovery has expanded applications in fields such as medical treatment and energy storage. Notably, MXenes are highly effective in electromagnetic interference (EMI) shielding, capable of reflecting and absorbing electromagnetic waves due to their layered structure. This property allows for the efficient dissipation of electromagnetic radiation, making MXenes a strong candidate for EMI solutions. The production of MXenes relies heavily on various etching methods, which are crucial for tailoring their properties for specific applications. Furthermore, the development of MXene composites has enhanced their performance in EMI shielding and other uses. Overall, the ongoing research into MXenes and their composites highlights their potential to address the challenges posed by increasing electromagnetic radiation exposure in our daily lives.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100782"},"PeriodicalIF":5.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747303","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}
引用次数: 0
Metal-organic framework on graphene derived hierarchical carbon supported tin dioxide nanocomposite for superior lithium ion storage 石墨烯上的金属有机框架--衍生分层碳支撑二氧化锡纳米复合材料--用于卓越的锂离子存储
IF 5.9 3区 材料科学
FlatChem Pub Date : 2024-11-23 DOI: 10.1016/j.flatc.2024.100792
Haoyu Yin , Ruixin Jia , Kairui Jiang , Jiahui Li , Hui Zeng , Kaige Sun , Binghui Xu
{"title":"Metal-organic framework on graphene derived hierarchical carbon supported tin dioxide nanocomposite for superior lithium ion storage","authors":"Haoyu Yin ,&nbsp;Ruixin Jia ,&nbsp;Kairui Jiang ,&nbsp;Jiahui Li ,&nbsp;Hui Zeng ,&nbsp;Kaige Sun ,&nbsp;Binghui Xu","doi":"10.1016/j.flatc.2024.100792","DOIUrl":"10.1016/j.flatc.2024.100792","url":null,"abstract":"<div><div>Tin dioxide (SnO<sub>2</sub>) based anode material is investigated as an alternative choice to current graphite counterpart for lithium-ion batteries. Effective dispersing SnO<sub>2</sub> nanocrystals in a rationally designed carbon matrix with distinctive microstructures is critical for the enhancement of the electrochemical performances. Herein, 1,3,5-benzenetricarboxylic acid (C<sub>9</sub>H<sub>6</sub>O<sub>6</sub>, H<sub>3</sub>BTC) based 1D metal–organic framework (MOF) material Sn-BTC and tea polyphenol (TP) modified 2D reduced graphene oxide (RGO) samples are firstly prepared, which are further employed to engineer a Sn-BTC/TP-RGO precursor with unique microstructures in a mild hydrothermal condition. Finally, the Sn-BTC/TP-RGO can be directly converted the hierarchical SnO<sub>2</sub>/C/RGO sample, in which SnO<sub>2</sub> nanocrystals are well dispersed by the 1D pyrolytic carbon and 2D RGO skeleton after a thermal treatment. Critical challenges of MOF degradation, inhomogeneous distribution of SnO<sub>2</sub> nanocrystals and over reassembly of the RGO layers are well addressed. The SnO<sub>2</sub>/C/RGO nanocomposite shows superior lithium ion storage behaviors than the controlled samples in half-cell, which has a high specific capacity of 780.03 mAh·g<sup>−1</sup> over 200 cycles at a low-density current of 200 mA·g<sup>−1</sup>, a stable capacity of about 698.27 mAh·g<sup>−1</sup> over 1000 cycles at a high-density current of 1000 mA·g<sup>−1</sup>. Moreover, the full-cell performance and the lithium ion storage mechanism of the SnO<sub>2</sub>/C/RGO sample are studied.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100792"},"PeriodicalIF":5.9,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698454","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}
引用次数: 0
High-Frequency Negative Capacitance in Graphene Quantum Dots/Lanthanum(III) Hydroxide-based MIS Heterostructure 石墨烯量子点/氢氧化镧(III)基 MIS 异质结构中的高频负电容
IF 5.9 3区 材料科学
FlatChem Pub Date : 2024-11-19 DOI: 10.1016/j.flatc.2024.100781
Aslıhan Anter , Murat Ulusoy , Barış Polat , Mustafa Yıldız , Antonio Di Bartolomeo , Jinshun Bi , Elif Orhan
{"title":"High-Frequency Negative Capacitance in Graphene Quantum Dots/Lanthanum(III) Hydroxide-based MIS Heterostructure","authors":"Aslıhan Anter ,&nbsp;Murat Ulusoy ,&nbsp;Barış Polat ,&nbsp;Mustafa Yıldız ,&nbsp;Antonio Di Bartolomeo ,&nbsp;Jinshun Bi ,&nbsp;Elif Orhan","doi":"10.1016/j.flatc.2024.100781","DOIUrl":"10.1016/j.flatc.2024.100781","url":null,"abstract":"<div><div>Lanthanides have significant potential for electronic technologies based on graphene quantum dots (GQDs), as they have unique electronic configurations characterized by 4f electrons. In this context, lanthanum(III) hydroxide nanoparticles (La(OH)<sub>3</sub>NPs) are used as dopants for polyethyleneimine (PEI)-doped nitrogen (N)-doped graphene quantum dots(<sup>PEI</sup>GQDs<sup>N</sup>) in this study. Using a novel green method, the <em>La(OH)<sub>3</sub>NPs-doped <sup>PEI</sup>GQDs<sup>N</sup></em> nanocomposites are prepared from La(NO)<sub>3</sub> in a single step and exploited as an interlayer in a metal/interlayer/semiconductor (MIS) heterojunction with Au and n-Si. Capacitance &amp; conductance-voltage (C-V &amp; G/ω-V) characteristics of the Au/La(OH)<sub>3</sub>NPs doped <sup>PEI</sup>GQDs<sup>N</sup>/n-Si MIS heterojunction have been investigated as a function of frequency in the wide 500 Hz to 3 MHz range from −3 V to 5 V, at 300 K. It has been observed that the structure is highly sensitive to the frequency. In particular, at high frequencies, above 1.5 MHz, the positive capacitance (PC) transforms into a negative capacitance (NC) in forward bias. In addition, impedance measurements at high frequencies were carried out after the measurements in the dark, while the surface of the structure was illuminated at 100 mW/cm<sup>2</sup>. At the frequencies of 2 MHz and 3 MHz, where inductive behavior was observed, the light refilled the depleted trap levels, catalyzing the transition from NC to PC in forward bias. These findings suggest that the capacitance and conductance of the heterojunction have a remarkable frequency sensitivity, particularly evident at higher frequencies. The outcomes of this study are poised to significantly influence the comprehension of carbon-lanthanides-based electronic technology, and enable the creation of new hybrid functional materials for use in electronic or optoelectronic applications.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100781"},"PeriodicalIF":5.9,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698453","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}
引用次数: 0
Review of epoxy nano-filled hybrid nanocomposite coatings for tribological applications 环氧纳米填充杂化纳米复合涂层摩擦学研究进展
IF 5.9 3区 材料科学
FlatChem Pub Date : 2024-11-02 DOI: 10.1016/j.flatc.2024.100768
Mohammed Fuseini , Moustafa Mahmoud Yousry Zaghloul , Djibrine Abakar , Mai Mahmoud Yousry Zaghloul
{"title":"Review of epoxy nano-filled hybrid nanocomposite coatings for tribological applications","authors":"Mohammed Fuseini ,&nbsp;Moustafa Mahmoud Yousry Zaghloul ,&nbsp;Djibrine Abakar ,&nbsp;Mai Mahmoud Yousry Zaghloul","doi":"10.1016/j.flatc.2024.100768","DOIUrl":"10.1016/j.flatc.2024.100768","url":null,"abstract":"<div><div>Epoxy resins, known for their chemical stability, electrical insulation, and bonding properties, are widely used in mechanical friction applications. However, their brittleness and low abrasion resistance limit their tribological performance. To address these challenges, researchers have focused on enhancing the tribological properties of epoxy coatings by incorporating various nanofillers. This review highlights the significant impact of nanofillers, such as graphene oxide (GO), molybdenum disulfide (MoS<sub>2</sub>), and polytetrafluoroethylene (PTFE), on the friction, wear resistance, and thermal stability of epoxy nanocomposite coatings. For instance, the inclusion of MoS<sub>2</sub> in epoxy resulted in up to a 90 % reduction in the coefficient of friction, while rGO and PTFE composites exhibited an 88 % improvement in wear rate and an 88 % reduction in friction. Additionally, hybrid nanofillers, such as MoS<sub>2</sub>-graphene combinations, demonstrated remarkable synergy, reducing friction by 99 % compared to pure epoxy coatings. The practical implications of these findings are profound, offering enhanced durability, reduced energy loss, and improved performance in high-stress mechanical applications such as automotive, aerospace, and industrial machinery. These improvements also have the potential to contribute to increased fuel efficiency and reduced environmental impact by lowering CO<sub>2</sub> emissions. This review emphasizes the trends and challenges in scaling up these nanocomposite systems, highlighting future research directions for optimizing nanofiller dispersion and addressing mechanical degradation under harsh conditions.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"49 ","pages":"Article 100768"},"PeriodicalIF":5.9,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In silico study on helicenes in hydrophobic natural deep eutectic solvent 疏水性天然深共晶溶剂中螺旋烯的硅学研究
IF 5.9 3区 材料科学
FlatChem Pub Date : 2024-11-01 DOI: 10.1016/j.flatc.2024.100769
Sara Rozas , Pedro A. Marcos , Alfredo Bol , Mert Atilhan , Santiago Aparicio
{"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}
引用次数: 0
A high-performance boron nitride nanocomposite coating with enhanced anticorrosion and flame retardant properties for aerospace applications 具有更强防腐和阻燃性能的高性能氮化硼纳米复合涂层,可用于航空航天领域
IF 5.9 3区 材料科学
FlatChem Pub Date : 2024-11-01 DOI: 10.1016/j.flatc.2024.100771
S.P. Vinodhini , Joseph Raj Xavier , R. Ganesan
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