Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110357
Siqian Qu, Yefeng Qiu, Shaopeng Fu, Min Yang, Ting Xie, Tingting Shang, Jianfeng Li
Interfacial modification plays a crucial part in improving the photovoltaic performance and stability of organic solar cells (OSCs). The self-doping effect can enhance the inter-ohmic contact at the active layer material with the cathode. Therefore, we synthesised a self-doping alcohol-soluble quinacridone-based small molecule, 5,12-bis(3-(dimethylamino)propyl)-5,12-dihydroquinolo[2,3-]acridine-7,14-dione (QAN), with a self-doping effect, and introduced QAN as cathode interfacial layers (CILs) into OSCs. The central nuclear structure of QAN is an electron-deficient unit with a large conjugated structure. This structure facilitates electron transport as a cathode-interface material. Additionally, its polar side chains enhance the solution-processing capability and contribute to a more pronounced self-doping effect. Compared with the devices without interfacial material, the open-circuit voltage() and short-circuit current () with QAN as an interfacial material increased. What's more, the optimal photoelectric conversion efficiency (PCE) of the QAN CIL device is increased to 9.05 % for the same experimental conditions, which is 40 % higher than the device without interface material. By characterizing the surface morphology, it was found that the PTB7-Th:PCBM active layer devices exhibited a smooth surface morphology and improved hydrophilicity when inserted with QAN CIL, which helps to enhance the physical contact of the active layer with the cathode, in addition to charge extraction and transport. This result suggests that introducing QAN as the CILs of the device is a viable way to improve the performance of the OSCs.
界面改性在提高有机太阳能电池（OSC）的光电性能和稳定性方面起着至关重要的作用。自掺杂效应可以增强活性层材料与阴极的欧姆间接触。因此，我们合成了一种具有自掺杂效应的醇溶性喹吖啶酮基小分子--5,12-双(3-(二甲基氨基)丙基)-5,12-二氢喹啉并[2,3-]吖啶-7,14-二酮（QAN），并将 QAN 作为阴极界面层（CIL）引入到 OSC 中。QAN 的中心核结构是一个具有大型共轭结构的缺电子单元。作为阴极界面材料，这种结构有利于电子传输。此外，其极性侧链增强了溶液处理能力，并有助于产生更明显的自掺杂效应。与不使用界面材料的器件相比，使用 QAN 作为界面材料的器件的开路电压（）和短路电流（）都有所提高。此外，在相同的实验条件下，QAN CIL 器件的最佳光电转换效率（PCE）提高到了 9.05%，比不使用界面材料的器件高出 40%。通过表征表面形貌发现，在插入 QAN CIL 后，PTB7-Th:PCBM 活性层器件的表面形貌变得光滑，亲水性得到改善，这有助于增强活性层与阴极的物理接触，此外还有助于电荷萃取和传输。这一结果表明，将 QAN 作为器件的 CIL 是提高 OSC 性能的一种可行方法。
{"title":"Novel self-doping alcohol-soluble quinacridone-based small molecule at the cathode interface layer of organic solar cells","authors":"Siqian Qu, Yefeng Qiu, Shaopeng Fu, Min Yang, Ting Xie, Tingting Shang, Jianfeng Li","doi":"10.1016/j.mtcomm.2024.110357","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110357","url":null,"abstract":"Interfacial modification plays a crucial part in improving the photovoltaic performance and stability of organic solar cells (OSCs). The self-doping effect can enhance the inter-ohmic contact at the active layer material with the cathode. Therefore, we synthesised a self-doping alcohol-soluble quinacridone-based small molecule, 5,12-bis(3-(dimethylamino)propyl)-5,12-dihydroquinolo[2,3-]acridine-7,14-dione (QAN), with a self-doping effect, and introduced QAN as cathode interfacial layers (CILs) into OSCs. The central nuclear structure of QAN is an electron-deficient unit with a large conjugated structure. This structure facilitates electron transport as a cathode-interface material. Additionally, its polar side chains enhance the solution-processing capability and contribute to a more pronounced self-doping effect. Compared with the devices without interfacial material, the open-circuit voltage() and short-circuit current () with QAN as an interfacial material increased. What's more, the optimal photoelectric conversion efficiency (PCE) of the QAN CIL device is increased to 9.05 % for the same experimental conditions, which is 40 % higher than the device without interface material. By characterizing the surface morphology, it was found that the PTB7-Th:PCBM active layer devices exhibited a smooth surface morphology and improved hydrophilicity when inserted with QAN CIL, which helps to enhance the physical contact of the active layer with the cathode, in addition to charge extraction and transport. This result suggests that introducing QAN as the CILs of the device is a viable way to improve the performance of the OSCs.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"11 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268171","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110247
K.Y. Shen, X.J. Wang, H.J. Chen
Light-activated shape memory materials are rapidly developing and widely utilized in various fields such as Micro light drive, biomedicine and space technology in the past few years since light stimulation offers greater accuracy and speed compared to other forms of stimulation. By manipulating the wavelength, intensity, direction, and other parameters of the incident light, intelligent control over light-activated materials can be achieved. This paper provides a comprehensive overview of the current research status in the field of intelligent light-activated shape memory materials. It systematically presents the corresponding mechanisms, performance characteristics, applications, advantages, and disadvantages of these materials to demonstrate their research progress. Furthermore, this paper briefly outlines future prospects for intelligent light-activated shape memory materials and analyzes potential directions for future development.
{"title":"Advances in light-activated shape memory polymer: A brief review","authors":"K.Y. Shen, X.J. Wang, H.J. Chen","doi":"10.1016/j.mtcomm.2024.110247","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110247","url":null,"abstract":"Light-activated shape memory materials are rapidly developing and widely utilized in various fields such as Micro light drive, biomedicine and space technology in the past few years since light stimulation offers greater accuracy and speed compared to other forms of stimulation. By manipulating the wavelength, intensity, direction, and other parameters of the incident light, intelligent control over light-activated materials can be achieved. This paper provides a comprehensive overview of the current research status in the field of intelligent light-activated shape memory materials. It systematically presents the corresponding mechanisms, performance characteristics, applications, advantages, and disadvantages of these materials to demonstrate their research progress. Furthermore, this paper briefly outlines future prospects for intelligent light-activated shape memory materials and analyzes potential directions for future development.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"46 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268176","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110370
P.K. Hu, H. Wu, R. Wang, C.H. Zhang, S. Zhang, C.L. Wu, F.P. Huo, H.T. Chen
In this work, Cu-10Sn-Ni ( = 0, 3, 6, 9, and 12 wt%) alloy coatings were prepared using laser cladding technology. The influence of Ni content on the phase composition, microstructure, crystallographic characteristics, microhardness, electrochemical corrosion, dry sliding wear and corrosive wear behavior of the coatings were studied. The results indicated that the coatings formed good metallurgical bond with the substrate. The coatings were composed primarily of the α-Cu matrix and small γ precipitates. The Ni element effectively reduced component segregation, and with the increased of Ni content, the grain size in the coating was significantly refined, resulting in fine equiaxed grains. Under the effect of fine grain strengthening, the Cu-10Sn-12Ni (C12NS) coating achieved a higher microhardness of approximately 222.9 ± 5.3 HV. In the electrochemical corrosion test, the increased in the number of grain boundaries significantly reduced the corrosion resistance of the Cu-10Sn-Ni coatings. The Cu-10Sn-6Ni (C6NS) coating exhibited excellent corrosion resistance, with an of only 1.37 μA/cm. The results of the dry sliding wear test showed that under the influence of the hardness gradient between the hard precipitate phase and the soft matrix of the coating, the C6NS coating achieved satisfactory wear resistance with a specific wear rate of 3.30 × 10 μm/Nm. Meanwhile, due to the good corrosive resistance, the C6NS coating showed the best tribological performance in 3.5 wt% NaCl environment, and the specific wear rate was 1.58 × 10 μm/Nm.
{"title":"Influence of Ni content on electrochemical corrosion and tribological behavior of Cu-10Sn coatings by laser cladding","authors":"P.K. Hu, H. Wu, R. Wang, C.H. Zhang, S. Zhang, C.L. Wu, F.P. Huo, H.T. Chen","doi":"10.1016/j.mtcomm.2024.110370","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110370","url":null,"abstract":"In this work, Cu-10Sn-Ni ( = 0, 3, 6, 9, and 12 wt%) alloy coatings were prepared using laser cladding technology. The influence of Ni content on the phase composition, microstructure, crystallographic characteristics, microhardness, electrochemical corrosion, dry sliding wear and corrosive wear behavior of the coatings were studied. The results indicated that the coatings formed good metallurgical bond with the substrate. The coatings were composed primarily of the α-Cu matrix and small γ precipitates. The Ni element effectively reduced component segregation, and with the increased of Ni content, the grain size in the coating was significantly refined, resulting in fine equiaxed grains. Under the effect of fine grain strengthening, the Cu-10Sn-12Ni (C12NS) coating achieved a higher microhardness of approximately 222.9 ± 5.3 HV. In the electrochemical corrosion test, the increased in the number of grain boundaries significantly reduced the corrosion resistance of the Cu-10Sn-Ni coatings. The Cu-10Sn-6Ni (C6NS) coating exhibited excellent corrosion resistance, with an of only 1.37 μA/cm. The results of the dry sliding wear test showed that under the influence of the hardness gradient between the hard precipitate phase and the soft matrix of the coating, the C6NS coating achieved satisfactory wear resistance with a specific wear rate of 3.30 × 10 μm/Nm. Meanwhile, due to the good corrosive resistance, the C6NS coating showed the best tribological performance in 3.5 wt% NaCl environment, and the specific wear rate was 1.58 × 10 μm/Nm.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"105 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268411","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110366
Saurav Kumar, Neha Agnihotri
The adsorption mechanism of ammonium (NH) ion onto graphene quantum dots (GQDs) surface, modified with vacancy and heteroatom (nitrogen (N) and oxygen (O)), has been studied using a combination of dispersion-corrected density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches in aqueous media. The potential of GQD-NX and GQD-OX surfaces as highly effective adsorbents for NH ions has been explored by detailed analysis of adsorption energies, molecular electrostatic potential, charge transfer, density-of-states, non-covalent interaction, and desorption time. It has been observed that the adsorption of NH ions on the GQD-NX surfaces is primarily chemisorption, governed by electrostatic interactions and hydrogen bonds. However, adsorption of NH over the surface of GQD-OX predominantly ranges from strong physisorption to weak chemisorption arising from van der Waals interactions and hydrogen bonds. These findings present compelling new approach utilizing modified GQDs as highly efficient adsorbents for removing NH ions from water.
{"title":"Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots","authors":"Saurav Kumar, Neha Agnihotri","doi":"10.1016/j.mtcomm.2024.110366","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110366","url":null,"abstract":"The adsorption mechanism of ammonium (NH) ion onto graphene quantum dots (GQDs) surface, modified with vacancy and heteroatom (nitrogen (N) and oxygen (O)), has been studied using a combination of dispersion-corrected density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches in aqueous media. The potential of GQD-NX and GQD-OX surfaces as highly effective adsorbents for NH ions has been explored by detailed analysis of adsorption energies, molecular electrostatic potential, charge transfer, density-of-states, non-covalent interaction, and desorption time. It has been observed that the adsorption of NH ions on the GQD-NX surfaces is primarily chemisorption, governed by electrostatic interactions and hydrogen bonds. However, adsorption of NH over the surface of GQD-OX predominantly ranges from strong physisorption to weak chemisorption arising from van der Waals interactions and hydrogen bonds. These findings present compelling new approach utilizing modified GQDs as highly efficient adsorbents for removing NH ions from water.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"210 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269739","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110359
Qingkai Shen, Jiaxiang Xue, Zehong Zheng, Xiaoyan Yu, Ning Ou
Wire arc additive manufacturing (WAAM) is a promising method to fabricate large-sized components. By adjusting WAAM process parameters, dimensions of WAAM-produced weld beads can be optimized. To this end, the current study adopted the cold metal transfer (CMT) process to produce different-sized beads of CoCrFeNiMo high-entropy alloy (HEA), varying WAAM parameters and linking them with the formed bead dimensions and bead-substrate contact angles. Three machine learning algorithms, namely back propagation neural network (BPNN), support vector regression (SVR), and random forest regression (RFR), were used to predict bead dimensions and contact angles under various WAAM parameters. The BPNN model has great prediction performance in the height of beads. The SVR model has the highest accuracy in predicting the width and cross-sectional area of beads. The RFR model outperforms the other two models in contact angles prediction. This work not only provides a reference for the WAAM of HEAs, but also provides new ideas for predicting bead size in WAAM.
{"title":"Machine learning-based prediction of CoCrFeNiMo0.2 high-entropy alloy weld bead dimensions in wire arc additive manufacturing","authors":"Qingkai Shen, Jiaxiang Xue, Zehong Zheng, Xiaoyan Yu, Ning Ou","doi":"10.1016/j.mtcomm.2024.110359","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110359","url":null,"abstract":"Wire arc additive manufacturing (WAAM) is a promising method to fabricate large-sized components. By adjusting WAAM process parameters, dimensions of WAAM-produced weld beads can be optimized. To this end, the current study adopted the cold metal transfer (CMT) process to produce different-sized beads of CoCrFeNiMo high-entropy alloy (HEA), varying WAAM parameters and linking them with the formed bead dimensions and bead-substrate contact angles. Three machine learning algorithms, namely back propagation neural network (BPNN), support vector regression (SVR), and random forest regression (RFR), were used to predict bead dimensions and contact angles under various WAAM parameters. The BPNN model has great prediction performance in the height of beads. The SVR model has the highest accuracy in predicting the width and cross-sectional area of beads. The RFR model outperforms the other two models in contact angles prediction. This work not only provides a reference for the WAAM of HEAs, but also provides new ideas for predicting bead size in WAAM.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"115 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268170","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}
Molecular dynamics simulations were employed to perform the nanoindentation analysis of nanocrystalline nickel with polycrystalline crystal structure at different grain sizes and temperatures under an indenter of spherical shape. The results indicate that during the nanoindentation process, dislocations are mainly present near grain boundaries. Atomic rearrangements occur around the indentation area, which leads to the formation of an amorphous region along the grain boundaries. The indentation region contains dislocations and amorphous structures. As the grain size decreases, the indentation stress decreases. However, for grain sizes below 13.7 nm, a reverse Hall-Petch relationship is observed between grain size and hardness values. The elastic recovery rate in the depth direction increases with increasing grain size, and is greater than that in the width direction, so the influence of the grain size on the elastic recovery rate in the width direction is very small. At higher simulation temperatures, the load-displacement curve during nanoindentation exhibits significant fluctuations. The higher the simulated temperature, the greater the fluctuation of the load-displacement curve. The hardness values reaches the maximum value at 100 K, and then decrease with the increase of temperatures. When the indentation depth remains constant, the number of atoms experiencing higher shear strains increases with increasing temperature.
采用分子动力学模拟对具有多晶体结构的纳米镍在不同晶粒尺寸和温度下对球形压头进行纳米压痕分析。结果表明，在纳米压痕过程中，位错主要出现在晶界附近。原子重排发生在压痕区周围，导致沿晶界形成无定形区。压痕区包含位错和无定形结构。随着晶粒尺寸的减小，压痕应力也随之减小。然而，当晶粒尺寸小于 13.7 nm 时，晶粒尺寸与硬度值之间会出现相反的霍尔-佩奇（Hall-Petch）关系。深度方向的弹性恢复率随着晶粒尺寸的增大而增大，并且大于宽度方向的弹性恢复率，因此晶粒尺寸对宽度方向弹性恢复率的影响非常小。在较高的模拟温度下，纳米压痕过程中的载荷-位移曲线表现出明显的波动。模拟温度越高，载荷-位移曲线的波动越大。硬度值在 100 K 时达到最大值，然后随着温度的升高而降低。当压痕深度保持不变时，经历较高剪切应变的原子数量随着温度的升高而增加。
{"title":"Effect of grain size and temperature on mechanical properties of nanocrystalline nickel","authors":"Zhiqing Lv, Ying Mao, Kexin Cui, Ruixin Li, Qin Zhang, Rongbin Li","doi":"10.1016/j.mtcomm.2024.110380","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110380","url":null,"abstract":"Molecular dynamics simulations were employed to perform the nanoindentation analysis of nanocrystalline nickel with polycrystalline crystal structure at different grain sizes and temperatures under an indenter of spherical shape. The results indicate that during the nanoindentation process, dislocations are mainly present near grain boundaries. Atomic rearrangements occur around the indentation area, which leads to the formation of an amorphous region along the grain boundaries. The indentation region contains dislocations and amorphous structures. As the grain size decreases, the indentation stress decreases. However, for grain sizes below 13.7 nm, a reverse Hall-Petch relationship is observed between grain size and hardness values. The elastic recovery rate in the depth direction increases with increasing grain size, and is greater than that in the width direction, so the influence of the grain size on the elastic recovery rate in the width direction is very small. At higher simulation temperatures, the load-displacement curve during nanoindentation exhibits significant fluctuations. The higher the simulated temperature, the greater the fluctuation of the load-displacement curve. The hardness values reaches the maximum value at 100 K, and then decrease with the increase of temperatures. When the indentation depth remains constant, the number of atoms experiencing higher shear strains increases with increasing temperature.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"5 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268407","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110367
Bowen Jiang, Jing Zhao, Bin Yang, Yadi Yang, Yunlong Li
The recycling of ground tire rubber (GTR) is an effective method for addressing black pollution. In this study, we investigated and compared the effects of acidic oxidation treatments and different nanomaterial contents on the interfacial properties of styrene-butadiene rubber (SBR) and GTR. Molecular models of GTR modified by acidic oxidation and nanomaterials, as well as SBR, were established. The interfacial interaction mechanisms between SBR and GTR were studied through tensile and shear behaviors. The results indicated that the properties of SBR-GTR interface were enhanced through acidic oxidation and nanomaterial modification, with the latter demonstrating superior advantages in augmenting the interfacial strength. Specifically, the addition of a carbon nanotube and graphene increased the interfacial cohesion strength by 55.12 % and 82.93 %, and the interfacial shear strength by 29.87 % and 43.05 %, respectively. Moreover, graphene exhibited superior performance in enhancing interfacial interactions compared to carbon nanotubes and increasing the nanomaterial content did not positively impact the improvement of interfacial properties. The interfacial properties of SBR and GTR were quantitatively analyzed using molecular dynamic (MD) simulations. This study provides a theoretical foundation for enhancing the mechanical properties of recycled rubber by using nanomaterials, thereby guiding the experimental preparation of recycled rubber.
{"title":"Molecular dynamics simulation of interfacial interaction mechanisms between ground tire rubber and styrene-butadiene rubber enhanced by nanomaterial incorporation","authors":"Bowen Jiang, Jing Zhao, Bin Yang, Yadi Yang, Yunlong Li","doi":"10.1016/j.mtcomm.2024.110367","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110367","url":null,"abstract":"The recycling of ground tire rubber (GTR) is an effective method for addressing black pollution. In this study, we investigated and compared the effects of acidic oxidation treatments and different nanomaterial contents on the interfacial properties of styrene-butadiene rubber (SBR) and GTR. Molecular models of GTR modified by acidic oxidation and nanomaterials, as well as SBR, were established. The interfacial interaction mechanisms between SBR and GTR were studied through tensile and shear behaviors. The results indicated that the properties of SBR-GTR interface were enhanced through acidic oxidation and nanomaterial modification, with the latter demonstrating superior advantages in augmenting the interfacial strength. Specifically, the addition of a carbon nanotube and graphene increased the interfacial cohesion strength by 55.12 % and 82.93 %, and the interfacial shear strength by 29.87 % and 43.05 %, respectively. Moreover, graphene exhibited superior performance in enhancing interfacial interactions compared to carbon nanotubes and increasing the nanomaterial content did not positively impact the improvement of interfacial properties. The interfacial properties of SBR and GTR were quantitatively analyzed using molecular dynamic (MD) simulations. This study provides a theoretical foundation for enhancing the mechanical properties of recycled rubber by using nanomaterials, thereby guiding the experimental preparation of recycled rubber.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"72 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268412","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110361
Wenling Wu, Yinghao Chen, Juan Ji, Xiaoyan Wang, Xuan Zhang, Yang cheng, Haoyuan Xi, Jiang Guo, Jianfeng Zhu
As a valuable symbol of human cultural heritage, bronze inevitably endures varying degrees of corrosion due to environmental change. Thus, developing an efficient protective coating for bronze is crucial to ensure bronze relics receive more protection. Herein, a multifunctional organic-inorganic hybrid composite coating of 1 H,1 H,2 H,2 H-Perfluorodecyltriethoxysilane (PFDTES), TiCT nanosheets and TiO nanoparticles (PFDTES@TiCT/TiO) are successfully prepared and coated the bronze, which exhibits excellent anti-corrosion, weathering stability and superhydrophobicity. The superhydrophobicity of coating is derived from introducing a low surface energy C-F bond. Furthermore, the corrosion protection ability can be improved by the barrier effect of TiCT nanosheets, and TiO nanoparticles can enhance the weathering stability of coatings by providing exceptional abrasion resistance and ultraviolet (UV) resistance capabilities. Morphological examination, X-ray photoelectron spectroscopy, an accelerated aging test, and electrochemical measurements, among other methods, were used to research the protective effect and anticorrosion performance of organic-inorganic hybrid coatings. It can be found that the composite coatings have a large water contact angle (153°) and form a superhydrophobic surface. Furthermore, electrochemical results show that the superhydrophobic PFDTES@TiCT/TiO coating has a higher low-frequency impedance modulus and lower current density than the uncoated substrate, indicating enhanced corrosion resistance. Based on solid and liquid pollutant tests, the PFDTES@TiCT/TiO coatings also showed good self-cleaning and antifouling properties. And coating maintained good transparency without changing the bronze color and appearance. In conclusion, the superhydrophobic PFDTES@TiCT/TiO composite coating has potential applications in the field of bronze protection.
{"title":"Novel fluorine-functionalized Ti3C2Tx/TiO2 hybrid coatings with enhanced weatherability, antifouling, and interfacial anticorrosion performances","authors":"Wenling Wu, Yinghao Chen, Juan Ji, Xiaoyan Wang, Xuan Zhang, Yang cheng, Haoyuan Xi, Jiang Guo, Jianfeng Zhu","doi":"10.1016/j.mtcomm.2024.110361","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110361","url":null,"abstract":"As a valuable symbol of human cultural heritage, bronze inevitably endures varying degrees of corrosion due to environmental change. Thus, developing an efficient protective coating for bronze is crucial to ensure bronze relics receive more protection. Herein, a multifunctional organic-inorganic hybrid composite coating of 1 H,1 H,2 H,2 H-Perfluorodecyltriethoxysilane (PFDTES), TiCT nanosheets and TiO nanoparticles (PFDTES@TiCT/TiO) are successfully prepared and coated the bronze, which exhibits excellent anti-corrosion, weathering stability and superhydrophobicity. The superhydrophobicity of coating is derived from introducing a low surface energy C-F bond. Furthermore, the corrosion protection ability can be improved by the barrier effect of TiCT nanosheets, and TiO nanoparticles can enhance the weathering stability of coatings by providing exceptional abrasion resistance and ultraviolet (UV) resistance capabilities. Morphological examination, X-ray photoelectron spectroscopy, an accelerated aging test, and electrochemical measurements, among other methods, were used to research the protective effect and anticorrosion performance of organic-inorganic hybrid coatings. It can be found that the composite coatings have a large water contact angle (153°) and form a superhydrophobic surface. Furthermore, electrochemical results show that the superhydrophobic PFDTES@TiCT/TiO coating has a higher low-frequency impedance modulus and lower current density than the uncoated substrate, indicating enhanced corrosion resistance. Based on solid and liquid pollutant tests, the PFDTES@TiCT/TiO coatings also showed good self-cleaning and antifouling properties. And coating maintained good transparency without changing the bronze color and appearance. In conclusion, the superhydrophobic PFDTES@TiCT/TiO composite coating has potential applications in the field of bronze protection.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"33 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268169","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}
Two-dimensional gallium nitride materials have recently garnered significant attention due to their promising optoelectronic properties, chemical stability, and mechanical strength. These attributes make them attractive for various technological applications, particularly optoelectronics, photonics, sensors, and more recently for high-power electronic applications. Our research, using first-principles calculations based on density functional theory (DFT) considering different exchange–correlation functionals, including van der Waals interaction, investigated the electronic properties of a single GaN monolayer and five different stacking configurations of GaN bilayers. The aim is to characterize the electronic properties of 2D-GaN-based materials and explore the impact of external electric fields on the bilayer stacking bandgap. We report the energetically most favorable among the bilayer configurations analyzed. Additionally, we confirmed that it is possible to modulate the energy bandgap both by the type of bilayer stacking and by the effect of the electric field. The ability to tune the energy bandgap () in 2D-GaN-based materials by adjusting their geometric configuration or applying an external electric field could inspire new applications in various technological fields.
{"title":"Influence of the electric field on the electronic structure of flat hexagonal two-dimensional GaN bilayers","authors":"R.A. Reyna-Lara, J.D. Correa, K.A. Rodríguez-Magdaleno, F.M. Nava-Maldonado, M.E. Mora-Ramos, J.C. Martínez-Orozco","doi":"10.1016/j.mtcomm.2024.110356","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110356","url":null,"abstract":"Two-dimensional gallium nitride materials have recently garnered significant attention due to their promising optoelectronic properties, chemical stability, and mechanical strength. These attributes make them attractive for various technological applications, particularly optoelectronics, photonics, sensors, and more recently for high-power electronic applications. Our research, using first-principles calculations based on density functional theory (DFT) considering different exchange–correlation functionals, including van der Waals interaction, investigated the electronic properties of a single GaN monolayer and five different stacking configurations of GaN bilayers. The aim is to characterize the electronic properties of 2D-GaN-based materials and explore the impact of external electric fields on the bilayer stacking bandgap. We report the energetically most favorable among the bilayer configurations analyzed. Additionally, we confirmed that it is possible to modulate the energy bandgap both by the type of bilayer stacking and by the effect of the electric field. The ability to tune the energy bandgap () in 2D-GaN-based materials by adjusting their geometric configuration or applying an external electric field could inspire new applications in various technological fields.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"37 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268172","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}
Pub Date : 2024-09-07DOI: 10.1016/j.mtcomm.2024.110299
Prakhar Sengar, Kanchan Chauhan, Wencel De la Cruz, Ana G. Rodríguez‑Hernández, Gustavo A. Hirata
Multimodality nanoplatforms play a crucial role in advancing medical interventions by integrating multiple functionalities into a single system. However, issues like intricate production processes and biocompatibility persist. Herein, a facile synthesis of a biomaterial-based mesoporous nanocarrier, HAp:Nd+SPIONs@mSiO is reported. The nanohybrid with ∼100 nm average size, comprised of Nd-doped hydroxyapatite (HAp:Nd) nanophosphor, FeO superparamagnetic iron oxide nanoparticles (SPIONs), and mesoporous silica, exhibiting magneto-luminescent properties. The nanohybrid showed NIR to NIR photoluminescence properties important for deep tissue imaging. The mesoporous nanohybrid was loaded with Indocyanine green (ICG), a photosensitizer and photothermal dye, as a model drug (∼6 μg/mg of nanoparticles) with a high absorption stability retaining >75 % drug until 24 h incubation in pH 6 and 7.4, respectively. Nanoparticles demonstrated dual functionality by generating heat through magnetic and photonic stimulation, as well as producing reactive oxygen species (ROS) upon excitation with 808 nm light. In vitro assays on aggressive triple-negative breast cancer cells (MDA-MB-231) showed the high biocompatibility of nanohybrid with and without ICG, while a significant toxicity was seen after irradiation of NIR light due to ROS production. Noticeably, the nanohybrids also exhibit the ability to monitor temperature changes via Nd associated NIR luminescence. The nanoplatform integrates clinically relevant components like hydroxyapatite, SPIONs, mesoporous silica and ICG, highlighting its potential for translational applications. The developed nanohybrids, with combined NIR-mediated photothermal and photodynamic effects, magnetic photothermal capabilities, and NIR/MR imaging, offer promise in addressing cancer heterogeneity and improving conventional treatments with reduced side effects.
{"title":"Discovering the potential of biomaterial-based mesoporous and magneto-luminescent nanohybrid (Nd-doped Hydroxyapatite/Fe3O4) for cancer theragnosis","authors":"Prakhar Sengar, Kanchan Chauhan, Wencel De la Cruz, Ana G. Rodríguez‑Hernández, Gustavo A. Hirata","doi":"10.1016/j.mtcomm.2024.110299","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110299","url":null,"abstract":"Multimodality nanoplatforms play a crucial role in advancing medical interventions by integrating multiple functionalities into a single system. However, issues like intricate production processes and biocompatibility persist. Herein, a facile synthesis of a biomaterial-based mesoporous nanocarrier, HAp:Nd+SPIONs@mSiO is reported. The nanohybrid with ∼100 nm average size, comprised of Nd-doped hydroxyapatite (HAp:Nd) nanophosphor, FeO superparamagnetic iron oxide nanoparticles (SPIONs), and mesoporous silica, exhibiting magneto-luminescent properties. The nanohybrid showed NIR to NIR photoluminescence properties important for deep tissue imaging. The mesoporous nanohybrid was loaded with Indocyanine green (ICG), a photosensitizer and photothermal dye, as a model drug (∼6 μg/mg of nanoparticles) with a high absorption stability retaining >75 % drug until 24 h incubation in pH 6 and 7.4, respectively. Nanoparticles demonstrated dual functionality by generating heat through magnetic and photonic stimulation, as well as producing reactive oxygen species (ROS) upon excitation with 808 nm light. In vitro assays on aggressive triple-negative breast cancer cells (MDA-MB-231) showed the high biocompatibility of nanohybrid with and without ICG, while a significant toxicity was seen after irradiation of NIR light due to ROS production. Noticeably, the nanohybrids also exhibit the ability to monitor temperature changes via Nd associated NIR luminescence. The nanoplatform integrates clinically relevant components like hydroxyapatite, SPIONs, mesoporous silica and ICG, highlighting its potential for translational applications. The developed nanohybrids, with combined NIR-mediated photothermal and photodynamic effects, magnetic photothermal capabilities, and NIR/MR imaging, offer promise in addressing cancer heterogeneity and improving conventional treatments with reduced side effects.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"8 1","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268175","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}
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