Materials Chemistry and Physics最新文献

筛选
英文 中文
Fabrication and characterization of functional chitosan/MXene composite films decorated with lead zirconate titanate nanoparticles 纳米锆钛酸铅修饰功能壳聚糖/MXene复合膜的制备与表征
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-12 DOI: 10.1016/j.matchemphys.2025.131022
Öznur Doğan Ulu , Ahmet Ulu , Emre Birhanlı , Mustafa Ersin Pekdemir , Selçuk Atalay , Ali Gelir , Burhan Ateş
{"title":"Fabrication and characterization of functional chitosan/MXene composite films decorated with lead zirconate titanate nanoparticles","authors":"Öznur Doğan Ulu ,&nbsp;Ahmet Ulu ,&nbsp;Emre Birhanlı ,&nbsp;Mustafa Ersin Pekdemir ,&nbsp;Selçuk Atalay ,&nbsp;Ali Gelir ,&nbsp;Burhan Ateş","doi":"10.1016/j.matchemphys.2025.131022","DOIUrl":"10.1016/j.matchemphys.2025.131022","url":null,"abstract":"<div><div>The current study is intended to enhance unique bioactive and eco-friendly composite films following a simple solvent-casting method by incorporating lead zirconate titanate nanoparticles (PZT NPs) with chitosan (CHS)/MXene matrix. Different characterization techniques were used in the examination of the obtained composite films and the basic physicochemical properties, electrical properties, antioxidant and antibacterial activities of the composite films were determined. The swelling degree, water uptake, and water solubility of the CHS/MXene/PZT composite films decreased with the incorporation of PZT NPs, whereas the thermal stability increased. When PZT NPs were added, the tensile strength and elongation at break of composite films reached 1.32 MPa and 29.32 %, respectively, which were obviously higher than that of CHS/MXene film. Meanwhile, composite film had moderate antioxidant properties, which, interestingly, decreased with increasing PZT NPs content. In contrast, the obtained composite films showed good antibacterial activity against <em>E. coli</em> (11.00–16.80 mm) and <em>S. aureus</em> (12.20–18.60 mm), which gradually increased with the amount of PZT NPs. Meanwhile, the order of antibacterial activity was found to be <em>S. aureus</em> &gt; <em>E. coli</em>, showing the selectivity of composite films. These results will shed light on additive selection for functional composite films of several applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131022"},"PeriodicalIF":4.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143946724","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
Design and synthesis of a phosphorus-functionalized acrylate polymer for enhanced corrosion resistance in UV-cured coatings 光固化涂料中磷功能化丙烯酸酯聚合物的设计与合成
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-11 DOI: 10.1016/j.matchemphys.2025.131007
Mohamed Attia , Mahmoud Basseem I. Mohamed , Mohamed A. Hegazy , Mohamed M. Ghobashy , Farag Abdelhai
{"title":"Design and synthesis of a phosphorus-functionalized acrylate polymer for enhanced corrosion resistance in UV-cured coatings","authors":"Mohamed Attia ,&nbsp;Mahmoud Basseem I. Mohamed ,&nbsp;Mohamed A. Hegazy ,&nbsp;Mohamed M. Ghobashy ,&nbsp;Farag Abdelhai","doi":"10.1016/j.matchemphys.2025.131007","DOIUrl":"10.1016/j.matchemphys.2025.131007","url":null,"abstract":"<div><div>An acrylate-phosphorus-based monomer, bis[2-(methacryloyloxy)ethyl] phosphate (<strong>BMEP</strong>), is successfully prepared by the reaction of 2-hydroxyethyl methacrylate with phosphorus pentoxide (P<sub>2</sub>O<sub>5</sub>). The chemical structure of <strong>BMEP</strong> is elucidated via <sup>1</sup>H NMR, <sup>31</sup>P NMR, MS, and FTIR analyses. Subsequently, an aliphatic urethane acrylate oligomer (<strong>AUA</strong>) reacts with isoprenyl methacrylate (<strong>IPEMA</strong>), producing a novel polymer (<strong>UAIPA</strong>).This polymer is further modified by incorporating <strong>BMEP</strong> at concentrations of 2 %, 4 %, and 6 %, yielding phosphorus-containing polymers. These polymers are characterized using FTIR, XRD, SEM, DSC, TGA, and EDS. They demonstrate excellent corrosion inhibition properties, achieving an efficiency of approximately 99 %. Additionally, the adhesion performance of the phosphorus-containing polymers on metallic surfaces is evaluated, yielding a 5B rating. The high adhesion strength supports their potential as effective anti-corrosive coatings. In conclusion, the novel phosphorus-functionalized acrylate polymer exhibits exceptional multifunctional properties, making it highly suitable for advanced coating applications and opening up new possibilities in materials science and polymer chemistry.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131007"},"PeriodicalIF":4.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144166573","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
Study of the magnetic properties and shielding effectiveness of yttrium iron garnet elongated structures fabricated inside alumina membranes by a sol-gel method 溶胶-凝胶法制备氧化铝膜内钇铁石榴石细长结构的磁性和屏蔽性能研究
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-11 DOI: 10.1016/j.matchemphys.2025.131004
P.H. Pessoa , L.K.S. Assis , J.E. Abrão , A.R. Santos , A.R. Rodrigues , E. Padrón-Hernández
{"title":"Study of the magnetic properties and shielding effectiveness of yttrium iron garnet elongated structures fabricated inside alumina membranes by a sol-gel method","authors":"P.H. Pessoa ,&nbsp;L.K.S. Assis ,&nbsp;J.E. Abrão ,&nbsp;A.R. Santos ,&nbsp;A.R. Rodrigues ,&nbsp;E. Padrón-Hernández","doi":"10.1016/j.matchemphys.2025.131004","DOIUrl":"10.1016/j.matchemphys.2025.131004","url":null,"abstract":"<div><div>This study investigates the magnetic properties of elongated YIG nanostructures fabricated via a sol-gel process combined with vacuum-assisted deposition into porous alumina membranes. Structural characterization by X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy confirmed successful nanopillar formation. Magnetic behavior was evaluated using ferromagnetic resonance (FMR) and vibrating sample magnetometry (VSM), revealing a remanence of 0.03 emu/g and a coercive field of 21 Oe, consistent with ferromagnetic behavior. FMR analysis indicated low magnetic anisotropy and a minimum linewidth at 40°, suggesting a hard magnetization axis at this angle. X-band magnetic shielding measurements yielded an average effectiveness of 0.55 dB. While modest, this result highlights the potential of YIG nanostructures in low-frequency shielding applications due to possible synergistic effects with the porous alumina matrix.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131004"},"PeriodicalIF":4.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072415","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
Defect Engineering in β-Ga2O3: Hybrid functional study on the formation and stability of copper substitutional and complex defects β-Ga2O3中的缺陷工程:铜取代缺陷和复杂缺陷形成及稳定性的杂化功能研究
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-11 DOI: 10.1016/j.matchemphys.2025.130962
Duy Khanh Nguyen , Duong Trong Nhan , Dang Phuc Dam , Khuong Dien Vo , Huynh Anh Huy , Nguyen Thanh Tien , Quoc Duy Ho
{"title":"Defect Engineering in β-Ga2O3: Hybrid functional study on the formation and stability of copper substitutional and complex defects","authors":"Duy Khanh Nguyen ,&nbsp;Duong Trong Nhan ,&nbsp;Dang Phuc Dam ,&nbsp;Khuong Dien Vo ,&nbsp;Huynh Anh Huy ,&nbsp;Nguyen Thanh Tien ,&nbsp;Quoc Duy Ho","doi":"10.1016/j.matchemphys.2025.130962","DOIUrl":"10.1016/j.matchemphys.2025.130962","url":null,"abstract":"<div><div>The formation of single substitutional copper (Cu) at the gallium (Ga) site and Cu complex defects in monoclinic gallium oxide (β-Ga<sub>2</sub>O<sub>3</sub>) has been studied using an optimized hybrid functional approach. Our calculations show that substitutional Cu is more favorable at the octahedral Ga (Cu<sub>Ga2</sub>) site compared to the tetrahedral Ga (Cu<sub>Ga1</sub>) site. Furthermore, substitutional of Cu at gallium site (Cu<sub>Ga</sub>) tends to form complex defects with oxygen vacancies (Cu<sub>Ga</sub>-V<sub>O</sub>) when both defects are present in the sample. The relative concentrations of single substitutional Cu<sub>Ga</sub> and Cu<sub>Ga</sub>-V<sub>O</sub> complexes in β-Ga<sub>2</sub>O<sub>3</sub> depend significantly on the crystal growth conditions. This study highlights the favorability of the Cu<sub>Ga2</sub> complex defect with oxygen 1 vacancy (V<sub>O1</sub>) over other possible Cu<sub>Ga</sub>-V<sub>O</sub> configurations. Based on our results, we assign the Cu<sub>Ga2</sub> in the −1 charge state and Cu<sub>Ga2</sub>+V<sub>O1</sub> in the +1 charge state to the Cu<sup>2+</sup>(A) and Cu<sup>2+</sup>(B) defect centers, respectively. Importantly, the study demonstrates that oxygen vacancies not only compensate acceptor dopants but also can form complex defects with Cu, acting as donor defects. These findings underscore the importance of carefully controlling oxygen vacancies and crystal growth methods when doping β-Ga<sub>2</sub>O<sub>3</sub> with metals to achieve <em>p</em>-type conductivity, which is essential for optoelectronic applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 130962"},"PeriodicalIF":4.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072419","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
Calcination effect on multi-adsorption abilities of modified montmorillonite 煅烧对改性蒙脱土多重吸附性能的影响
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-10 DOI: 10.1016/j.matchemphys.2025.131008
Jiajun Chen , Peng Liu , Jianzun Lu , Sabrina Yanan Jiang , Chiu-Hong Lee , Yijia Zhao , Yu Li , Huada Daniel Ruan
{"title":"Calcination effect on multi-adsorption abilities of modified montmorillonite","authors":"Jiajun Chen ,&nbsp;Peng Liu ,&nbsp;Jianzun Lu ,&nbsp;Sabrina Yanan Jiang ,&nbsp;Chiu-Hong Lee ,&nbsp;Yijia Zhao ,&nbsp;Yu Li ,&nbsp;Huada Daniel Ruan","doi":"10.1016/j.matchemphys.2025.131008","DOIUrl":"10.1016/j.matchemphys.2025.131008","url":null,"abstract":"<div><div>In this study, inorganic-organic modified montmorillonite (IOMMt) was synthesized by modifying montmorillonite (MMt) with Keggin Al<sub>13</sub> complex (Al13) and Hexadecyltrimethyl ammonium (HDTMA) simultaneously (AH-coMMt). For comparison, Al<sub>13</sub>-modified montmorillonite (A-MMt) and HDTMA-modified montmorillonite (H-MMt) were also synthesized. MMt, A-MMt, H-MMt, and AH-coMMt were calcined at 200–800 °C. The changes in structure, physical-chemical property and adsorption ability of IOMMts for nine types of pollutants (methylene blue (MB), methyl orange (MO), bisphenol A (BPA), enrofloxacin (ENR), phosphorus (P), arsenic (As), chromium (Cr), lead (Pb), and cobalt (Co)) were investigated. The XRD, TGA, and FTIR results indicated that the structural changes and the HDTMA's conformational changes in AH-coMMt were similar to H-MMt, but these changes in AH-coMMt were alleviated by the intercalated Al<sub>13</sub> in AH-coMMt. The surface areas of H-MMt (106.27 m<sup>2</sup>/g) and AH-coMMt (180.41 m<sup>2</sup>/g) increased to the highest values after calcination at 400 and 450 °C, respectively. The adsorption results showed that after calcination at 350–700 °C, the adsorption abilities of AH-coMMt towards particular pollutants (16.8 mg/g for Pb and 3.7 mg/g for Co at 700 °C) were enhanced, and the adsorption abilities of AH-coMMt towards some pollutants (125.8–247.7 mg/g at 400–700 °C for MB, 50.5–55.4 mg/g at 350–700 °C for ENR, and 5.2–7.5 mg/g at 400–700 °C for P) remained better but poor towards MO, BPA, and Cr than singly modified MMts.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131008"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107483","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
Phase transformation of coatings produced with micro-arc oxidation on plastically deformed titanium through hydrothermal treatment 热液处理塑性变形钛微弧氧化涂层的相变研究
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-09 DOI: 10.1016/j.matchemphys.2025.131001
Ł. Maj , A. Trelka , F. Muhaffel , A. Góral , A. Wierzbicka-Miernik , P. Petrzak , M.O. Cichocka , M. Kulczyk , U. Kolb
{"title":"Phase transformation of coatings produced with micro-arc oxidation on plastically deformed titanium through hydrothermal treatment","authors":"Ł. Maj ,&nbsp;A. Trelka ,&nbsp;F. Muhaffel ,&nbsp;A. Góral ,&nbsp;A. Wierzbicka-Miernik ,&nbsp;P. Petrzak ,&nbsp;M.O. Cichocka ,&nbsp;M. Kulczyk ,&nbsp;U. Kolb","doi":"10.1016/j.matchemphys.2025.131001","DOIUrl":"10.1016/j.matchemphys.2025.131001","url":null,"abstract":"<div><div>In this study, the effect of hydrothermal treatment on the microstructure and residual stresses of micro-arc oxidation (MAO)-produced coatings on hydrostatically deformed commercially pure titanium was investigated. A detailed microstructure study of both as-deposited and hydrothermally treated coatings was conducted with scanning and transmission electron microscopy supported by ASTAR orientation mapping and chemical analysis via energy dispersive X-ray spectrometry. Macro-scale measurements of residual stresses were carried out using the classical sin<sup>2</sup>ψ method in an X-ray diffractometer (XRD), while the novel multi-HKL method, based on grazing-incidence XRD, was used to determine of the stresses at a specific depths. The results demonstrate that hydrothermal treatment is a highly efficient method allowing to fully transform the MAO coatings which initially contained a fraction of amorphous phase, into a fully crystalline structure, while preserving high mechanical properties. The grains of TiO<sub>2</sub>-anatase crystallographic variant grow in various forms: equiaxed, elongated or nanorods, both at the expense of amorphous phase and due to coarsening of original ultra-fine grains. The low solubility of phosphorus and sodium in TiO<sub>2</sub>-anatase resulted in a decrease in their content in hydrothermally treated coatings. For all the coatings, a favorable change in the stress field, to compressive stresses, was observed.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131001"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070672","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
Nickel-doped Zn-MOF for efficient adsorption of norfloxacin antibiotic: Adsorption behaviors and mechanisms 镍掺杂Zn-MOF对诺氟沙星抗生素的高效吸附:吸附行为及机理
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-09 DOI: 10.1016/j.matchemphys.2025.131005
Junru Li, Hui Wang, Xuefei Wang, Jinmei Ye, Xiaodong Wang, Bingchun Xue
{"title":"Nickel-doped Zn-MOF for efficient adsorption of norfloxacin antibiotic: Adsorption behaviors and mechanisms","authors":"Junru Li,&nbsp;Hui Wang,&nbsp;Xuefei Wang,&nbsp;Jinmei Ye,&nbsp;Xiaodong Wang,&nbsp;Bingchun Xue","doi":"10.1016/j.matchemphys.2025.131005","DOIUrl":"10.1016/j.matchemphys.2025.131005","url":null,"abstract":"<div><div>In this study, a bimetallic nickel-doped Zn-MOF (Ni@Zn-MOF) was successfully fabricated by the hydrothermal method for the removal of norfloxacin (NOR) in pharmaceutical wastewater. The structural and surface characteristics of Ni@Zn-MOF were systematically characterized using SEM-EDS, BET, XRD, FT-IR, XPS, and Zeta potential analyses. The experimental results demonstrated that NOR could be effectively removed within a wide pH range from 3 to 11, achieving a maximum removal efficiency of approximately 94 % under optimal adsorption conditions. The adsorption behaviors of NOR were in good accordance with the pseudo-second-order kinetic model and the Freundlich isotherm model. The adsorption mechanism study revealed that the good adsorption performance originated from the synergistic effects of multiple interactions, including pore filling, metal coordination, electrostatic attraction, hydrogen bond, and π-π stacking interactions. Notably, the adsorption-saturated Ni@Zn-MOF demonstrated exceptional regeneration capability and stability, maintaining removal efficiencies above 60 % for NOR after five consecutive adsorption-desorption cycles. The current study suggests that the engineered Ni@Zn-MOF nanocomposite can be as a promising functional material for sustainable removal of residual antibiotic contaminants in practical wastewater treatment applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131005"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936706","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
Process-structure relationship and microstructure evolution of Ti–22Al–25Nb alloy under heat treatment Ti-22Al-25Nb合金热处理过程组织关系及显微组织演变
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-09 DOI: 10.1016/j.matchemphys.2025.131006
Yanchun Zhu , Fan Wang , Shangwu Jia , Jingfeng Zou , Yuanyuan Luo , Yong Niu , Xia Yang , Xuepeng Wang , JiaXing Wang
{"title":"Process-structure relationship and microstructure evolution of Ti–22Al–25Nb alloy under heat treatment","authors":"Yanchun Zhu ,&nbsp;Fan Wang ,&nbsp;Shangwu Jia ,&nbsp;Jingfeng Zou ,&nbsp;Yuanyuan Luo ,&nbsp;Yong Niu ,&nbsp;Xia Yang ,&nbsp;Xuepeng Wang ,&nbsp;JiaXing Wang","doi":"10.1016/j.matchemphys.2025.131006","DOIUrl":"10.1016/j.matchemphys.2025.131006","url":null,"abstract":"<div><div>This paper investigates the Ti-22Al-25Nb alloy by first determining the phase transition points for each phase region using DSC and metallographic methods. It then examines the microstructure evolution under different heat treatment processes in the O+B2 and α<sub>2</sub>+O+B2 phase regions. The study analyzes the effects of solid solution temperature, solid solution time, aging temperature, and aging time on the microstructure. It establishes models relating solid solution temperature to the average thickness of primary slat O, solid solution temperature to B2 grain size, and aging temperature to the average thickness of secondary slat O. Additionally, an error analysis of these models is conducted, providing valuable guidance for understanding the process-structure relationships in Ti-22Al-25Nb alloy.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131006"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084764","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
Medical drug delivery analysis using molecular dynamics simulation of tomudex; thymidylate synthase inhibitor 基于分子动力学模拟的tomudex药物传递分析胸腺苷酸合成酶抑制剂
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-09 DOI: 10.1016/j.matchemphys.2025.131002
Peyman Karimi , Hossein Mashhadimoslem , Moein Taheri , Hedia Fgaier , Ali A. AlHammadi , Ali Elkamel
{"title":"Medical drug delivery analysis using molecular dynamics simulation of tomudex; thymidylate synthase inhibitor","authors":"Peyman Karimi ,&nbsp;Hossein Mashhadimoslem ,&nbsp;Moein Taheri ,&nbsp;Hedia Fgaier ,&nbsp;Ali A. AlHammadi ,&nbsp;Ali Elkamel","doi":"10.1016/j.matchemphys.2025.131002","DOIUrl":"10.1016/j.matchemphys.2025.131002","url":null,"abstract":"<div><div>In this research work, we created and modeled a unique drug protection mechanism employing double-walled carbon nanotubes (DWCNTs) to improve medication stability and delivery efficiency. The research involved the investigation anticancer medication's shielding of the ZD1694 within seven layers of DWCNTs using molecular dynamics simulations. We aim to investigate the protective effect of DWCNTs by comparing how drug activity is influenced in shielded and non-shielded configurations under mechanical pressure from a gold-tip. The analysis involves computing key structural properties, such as the radial distribution function (RDF) and mean squared displacement (MSD), to evaluate spatial atomic organization and particle mobility. Shielded arrangements show a significant decrease in molecular deformation, with a substantial decrease in MSD (0.872 Å<sup>2</sup>) compared to unshielded configurations (2.39 Å<sup>2</sup>). The elastic modulus (EM) and shear modulus (GM) of the DWCNT-shielded system are significantly higher (EM: 3.17 × 10<sup>−2</sup> GPa; GM: 4.76 × 10<sup>−2</sup> GPa) compared to the non-shielded system. This indicates an enhanced ability to resist volumetric and shear deformations. These findings open the door for more sophisticated nanobot-based drug delivery systems by proving that DWCNTs can successfully protect medications from mechanical stress, reducing structural disruption and improving stability.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131002"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068906","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
Preferential grain boundary migration during annealing of cold-rolled pure Ni investigated by in-situ EBSD 原位EBSD研究了冷轧纯镍退火过程中的优先晶界迁移
IF 4.3 3区 材料科学
Materials Chemistry and Physics Pub Date : 2025-05-09 DOI: 10.1016/j.matchemphys.2025.130963
Xianjue Ye , Wen Liu , Bin Zhang , Biaobiao Yang , Yunping Li , Zhongkang Han , Yuefei Zhang , Ze Zhang
{"title":"Preferential grain boundary migration during annealing of cold-rolled pure Ni investigated by in-situ EBSD","authors":"Xianjue Ye ,&nbsp;Wen Liu ,&nbsp;Bin Zhang ,&nbsp;Biaobiao Yang ,&nbsp;Yunping Li ,&nbsp;Zhongkang Han ,&nbsp;Yuefei Zhang ,&nbsp;Ze Zhang","doi":"10.1016/j.matchemphys.2025.130963","DOIUrl":"10.1016/j.matchemphys.2025.130963","url":null,"abstract":"<div><div>The grain boundary migration behavior during annealing of cold-rolled pure Ni was systematically investigated through in-situ electron backscatter diffraction at 650 °C combined with the molecular dynamic simulation. At the grain scale, the migration kinetic was sensitive to the orientation relationship between recrystallized grains and the deformed matrix. The highest velocity of grain boundary migration was observed at a misorientation angle of approximately 50° between recrystallized and matrix grains, coupled with a ⟨111⟩-axis deviation of ∼10°. During the recrystallization, a large amount of Σ3 twin boundaries is formed owing to the migration of grain boundaries. Few irregular twin boundaries are also observed, whose formation is associated with the local stacking fault and thereafter grain encountering.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 130963"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088660","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信