Results in Surfaces and Interfaces最新文献

Coating of Remdesivir and Ivermectin on silver nanoparticles: A density functional theory and molecular dynamics study 瑞德西韦和伊维菌素包被纳米银：密度泛函理论和分子动力学研究

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100540

Razieh Morad

{"title":"Coating of Remdesivir and Ivermectin on silver nanoparticles: A density functional theory and molecular dynamics study","authors":"Razieh Morad","doi":"10.1016/j.rsurfi.2025.100540","DOIUrl":"10.1016/j.rsurfi.2025.100540","url":null,"abstract":"<div><div>The efficient delivery of antiviral drugs remains a challenge, requiring innovative strategies to enhance stability and controlled release. This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate the adsorption behavior of Remdesivir and Ivermectin on silver nanoparticles (AgNPs). DFT calculations reveal that Remdesivir exhibits a stronger adsorption affinity (−2.16 eV) and higher charge transfer (0.473 e) compared to Ivermectin (−2.03 eV, 0.415 e), suggesting enhanced electronic interactions with Ag(111). The electrostatic potential (ESP) maps and HOMO-LUMO analysis further confirm Remdesivir's superior binding characteristics. MD simulations support these findings, showing higher RDF peak intensity and lower interaction energy (−2700 kJ/mol for Remdesivir vs. −1600 kJ/mol for Ivermectin), indicating stronger adsorption. The RMSD analysis, conducted after 5 ns of equilibrium, reveals that Remdesivir exhibits greater structural flexibility (∼0.6 nm), while Ivermectin remains more rigidly adsorbed (∼0.5 nm). These results suggest that Remdesivir-coated AgNPs offer enhanced stability, while Ivermectin may allow for controlled drug release. By integrating DFT and MD approaches, this study provides a theoretical framework for optimizing AgNP-based drug delivery systems. The findings contribute to the development of next-generation nanotherapeutics for improved antiviral drug efficacy and targeted delivery.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100540"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A review on synthesis, functionalization, and theranostic prospects of holmium nanoparticles 钬纳米粒子的合成、功能化及其治疗前景综述

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100545

Retna Putri Fauzia , Ayu Jelita Sinambela , Zahra Afriani , Ratna Dini Haryuni , Sumandi Juliyanto , Santhy Wyantuti , Husein H. Bahti

{"title":"A review on synthesis, functionalization, and theranostic prospects of holmium nanoparticles","authors":"Retna Putri Fauzia , Ayu Jelita Sinambela , Zahra Afriani , Ratna Dini Haryuni , Sumandi Juliyanto , Santhy Wyantuti , Husein H. Bahti","doi":"10.1016/j.rsurfi.2025.100545","DOIUrl":"10.1016/j.rsurfi.2025.100545","url":null,"abstract":"<div><div>Nanoparticle-based theranostics agents have emerged as a promising approach in modern hospitals, offering integrated solutions for disease diagnosis and therapy. Among the various types of materials investigated for theranostics applications, holmium nanoparticles (HoNPs) have gained significant attention due to their advantageous magnetic, optical, and chemical properties. Therefore, this review aims to explore synthesis, functionalization, and theranostic prospects of HoNPs. Synthesis approach, including polyol, precipitation, thermal decomposition, and solvothermal, was extensively discussed. Nanoparticles properties (such as size, shape, and morphology), relativity value, biodistribution, and cytotoxicity were also discussed. Materials for surface functionalization were explored to broaden the applications and improve functionality of HoNPs. In addition, therapeutic and diagnostic applications of HoNPs were examined, comprising Magnetic Resonance Imaging (MRI) and Computed Tomography (CT) contrast enhancement, drug delivery, and radiotherapy.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100545"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143935015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Arduino based temperature measurement in Ni-α Al2O3 nano composite coating under dry sliding wear conditions 基于Arduino的Ni-α Al2O3纳米复合涂层干滑动磨损温度测量

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100548

C.R. Raghavendra , H.M. Harish , Srinivasarao Udara , K.P. Jhansilakshmi

{"title":"Arduino based temperature measurement in Ni-α Al2O3 nano composite coating under dry sliding wear conditions","authors":"C.R. Raghavendra , H.M. Harish , Srinivasarao Udara , K.P. Jhansilakshmi","doi":"10.1016/j.rsurfi.2025.100548","DOIUrl":"10.1016/j.rsurfi.2025.100548","url":null,"abstract":"<div><div>The present work represents the use of thermal based IR sensor camera with Arduino technology. Temperatures generated due to micro contacts during dry sliding wear conditions in different conditions are of higher importance in analyzing the surface failure. The adhesive strength, specific wear rate and temperature field analysis on the surface of the nano composite coating are studied for two different coating thickness samples. The nano <strong>α</strong>-Al<sub>2</sub>O<sub>3</sub> particles of 40 nm size are used as secondary phase particles in the Ni matrix coating. The scratch test was carried out to study the adhesive strength of the coating and pin-on-disc for wear studies. An integrated circuit with AMG8833 sensor with Arduino uno board is used for the measurement of the temperature and heat map on the surface. The coating is carried out by electro co-deposition technique. The microstructure and composition analysis are carried out by scanning electron microscopy and energy dispersive X-ray analysis. The results show the uniform distribution of the coating particles on the Al6061 substrate with good adhesive strength for the both the coatings. The specific wear results indicate resistance improved by 43.16 % for the 226.32 μm coating. The highest temperature of the debris was found to be 72.6 °C.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100548"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Functional nanoparticle developments for 3D-printed biodegradable implants- A comprehensive review 3d打印可生物降解植入物的功能纳米颗粒发展-全面回顾

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100541

Amran Hossain, Md Rifat Hossain Shuvo, Safiullah Khan, Abu Sad MD Sayem, Safiul Islam, Nayem Hossain

{"title":"Functional nanoparticle developments for 3D-printed biodegradable implants- A comprehensive review","authors":"Amran Hossain, Md Rifat Hossain Shuvo, Safiullah Khan, Abu Sad MD Sayem, Safiul Islam, Nayem Hossain","doi":"10.1016/j.rsurfi.2025.100541","DOIUrl":"10.1016/j.rsurfi.2025.100541","url":null,"abstract":"<div><div>One of the groundbreaking methods within biomedical engineering involves the application of functional nanoparticles in 3D-printed biodegradable implants. This work discusses the prospects of integrating nanoparticles and additive production techniques to improve medical implants' performance and therapeutic potency. Increased mechanical strength, bioactivity, antibacterial activity, and controlled drug release are just a few of the many benefits that nanoparticles present because of their distinctive physical, chemical, and biological characteristics. In orthopedic and dental applications especially, bioactive nanoparticles such as hydroxyapatite and bioactive glass have been promising in enhancing tissue regeneration and osseointegration. Also, antimicrobial nanoparticles such as zinc and silver provide easy ways to hinder infections, a general problem with conventional implants. Also addressed in this paper is how nanoparticles can enable patient-specific implants to react dynamically to the body's needs, such as delivering drug therapy or responding to environmental stimuli. Challenges are there that need to be met, i.e., achieving scalable manufacturing procedures, being sure of biocompatibility, and maintaining long-term implant durability implants with nanoparticles inserted into them despite having many such developments already. Lately, emphasis has been placed on further development, e.g., combining nanoparticles with implant systems via 3D printing processes like FDM, SLA, and SLS. The study also discusses the regulatory environment and safety issues related to such new technology. Integrating functional nanoparticles into the 3D-printed biodegradable implants is a promising path towards developing tissue engineering, regenerative therapy, and personalized medicine. Still, more studies are required to overcome current challenges and make them clinically applicable.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100541"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932126","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Polydopamine-assisted RAFT polymerization of dimethylaminoethyl methacrylate for antibacterial coatings with in situ synthesized silver nanoparticles 聚多巴胺辅助甲基丙烯酸二甲胺乙酯RAFT聚合原位合成纳米银抗菌涂层

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100555

Niloofar Shirmohammadi , Amir Rezvani-Moghaddam , Mehdi Salami-Kalajahi

{"title":"Polydopamine-assisted RAFT polymerization of dimethylaminoethyl methacrylate for antibacterial coatings with in situ synthesized silver nanoparticles","authors":"Niloofar Shirmohammadi , Amir Rezvani-Moghaddam , Mehdi Salami-Kalajahi","doi":"10.1016/j.rsurfi.2025.100555","DOIUrl":"10.1016/j.rsurfi.2025.100555","url":null,"abstract":"<div><div>Bacterial contamination poses a significant threat to human health, especially on surfaces of materials like medical implants and devices. Developing effective antibacterial coatings is crucial for biomedical applications. In this study, we explored the creation of a three-layer antibacterial coating consisting of polydopamine, dimethylaminoethyl methacrylate polymer, and silver nanoparticles. Polydopamine was applied to the surface at different concentrations and polymerization times, followed by the addition of dimethylaminoethyl methacrylate monomer through Reversible Addition Fragmentation Chain Transfer (RAFT) polymerization. In the next step, silver nanoparticles were in situ synthesized and Energy Dispersive X Ray Spectroscopy (EDX) confirmed their uniform presence on the coating surface. Contact angle analysis and atomic force microscope images identified the optimal sample with 2 mg of dopamine at a polymerization time of 48 h. The optimal sample underwent cytotoxicity and colony counting tests, demonstrating a significant reduction in the growth of both gram-negative and gram-positive bacteria, highlighting the antibacterial efficiency of the fabricated coating. This polymeric coating shows promise for biomedical applications, offering a potential solution to mitigate bacterial contamination on various surfaces.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100555"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Advanced energy storage with lanthanum-based materials 基于镧基材料的先进储能技术

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100544

Vinitha Packirisamy , M.V. Arularasu , Periasamy Anbu , Rajabhuvaneswari Ariyamthu

引用次数: 0

ANN-based prediction of compressive strength in cement and polystyrene-stabilized earth bricks 基于人工神经网络的水泥和聚苯乙烯稳定土砖抗压强度预测

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100556

Géraldine Gouafo Kougoum , Dieunedort Ndapeu , Giresse Ulrich Defo Tatchum , Morino Bernard Ganou Koungang , Mathurin Gouafo Zoyem , René Tchinda

{"title":"ANN-based prediction of compressive strength in cement and polystyrene-stabilized earth bricks","authors":"Géraldine Gouafo Kougoum , Dieunedort Ndapeu , Giresse Ulrich Defo Tatchum , Morino Bernard Ganou Koungang , Mathurin Gouafo Zoyem , René Tchinda","doi":"10.1016/j.rsurfi.2025.100556","DOIUrl":"10.1016/j.rsurfi.2025.100556","url":null,"abstract":"<div><div>The growing demand for environmentally-friendly building materials has led to a renewed interest in earth bricks. To facilitate their use, it would be ideal to know their physical properties, in particular their compressive strength. This study utilizes ANN and regression techniques to predict the compressive strength of cement-stabilized compressed earth bricks (CEB) with expanded polystyrene (EPS) granules, facilitating their application in the construction industry. The input parameters used for training our models include optimum cement and water content, polystyrene content, hardening age, and amount of clay content. The database was created through literature reviews experiments in order to propose equations for predicting compressive strength. The best model was achieved using ANN, with performance metrics of R<sup>2</sup> = 0.97, RMSE = 0.82 MPa, and MAE = 6.62 MPa, outperforming multivariate regression. This study provides us with an artificial intelligence model for predicting the compressive strength of CEBs with EPS granules.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100556"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Purification of ytterbium using a cationic resin 用阳离子树脂提纯镱

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100550

Pedro A.S. Moura , Carlos A. Grande

引用次数: 0

High entropy spinel oxide for natural sunlight-driven photocatalytic degradation of methylene blue: a sustainable water remediation process 高熵氧化尖晶石用于自然阳光驱动的光催化降解亚甲蓝：一种可持续的水修复工艺

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100549

Soumyadeep Sur , Nikhil Vekariya , Shikhar Krishn Jha , Jignesh Valand

{"title":"High entropy spinel oxide for natural sunlight-driven photocatalytic degradation of methylene blue: a sustainable water remediation process","authors":"Soumyadeep Sur , Nikhil Vekariya , Shikhar Krishn Jha , Jignesh Valand","doi":"10.1016/j.rsurfi.2025.100549","DOIUrl":"10.1016/j.rsurfi.2025.100549","url":null,"abstract":"<div><div>High entropy materials have garnered substantial attention in the field of materials science due to its tunable properties in various structural and functional applications. This work demonstrates for the first time a facile synthesis of high-entropy spinel oxide (HESO) for natural sunlight-driven photocatalytic dye degradation. The oxide catalyst with a nominal composition (CoCrFeMnNi)<sub>3</sub>O<sub>4</sub> was prepared by a modified sol-gel method followed by a heat treatment at 950 °C. The synthesized powder was characterized for its composition, morphology, and photocatalytic activity. The X-ray diffraction and the X-ray photoelectron spectroscopy analysis confirmed the formation of (CoCrFeMnNi)<sub>3</sub>O<sub>4</sub> with high compositional purity. Methylene Blue dye was chosen for gauging the photocatalytic activity of the prepared material subjected to sunlight irradiation. The catalyst showed a rapid decomposition rate with greater than 95 % degradation efficiency in 100 min. It was found that the prepared high entropy catalyst can degrade the dye under varying reaction conditions, and the spent catalyst can quickly be recovered using an external magnetic field. Also, the most probable reaction mechanism and kinetic model for photocatalysis have been investigated.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100549"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144099035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimization of dimethylammonium addition and effects of guanidium co-addition to CH3NH3PbI3 perovskite solar cells CH3NH3PbI3钙钛矿太阳能电池二甲铵加成优化及胍共加成效果研究

Results in Surfaces and Interfaces Pub Date : 2025-05-01 DOI: 10.1016/j.rsurfi.2025.100528

Haruto Shimada , Takeo Oku , Atsushi Suzuki , Tomoharu Tachikawa , Tomoya Hasegawa , Sakiko Fukunishi

{"title":"Optimization of dimethylammonium addition and effects of guanidium co-addition to CH3NH3PbI3 perovskite solar cells","authors":"Haruto Shimada , Takeo Oku , Atsushi Suzuki , Tomoharu Tachikawa , Tomoya Hasegawa , Sakiko Fukunishi","doi":"10.1016/j.rsurfi.2025.100528","DOIUrl":"10.1016/j.rsurfi.2025.100528","url":null,"abstract":"<div><div>The effects of adding dimethylammonium (DMA) to CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite solar cells were investigated using device fabrication and first-principles calculations. For the methylammonium (MA) system, the appropriate amount of DMA to add at the MA site was found to be 30–35 %. The addition particularly contributed to the improvement of the fill factor, which enhanced the power conversion efficiencies. This was due to improved interfacial conditions, such as reduced grain boundaries resulting from increases in the crystallite size and (100) orientation. In addition, DMA and guanidinium (GA) were both added to CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite solar cells, which improved the photovoltaic properties and long-term stability. This could have been due to the stabilization of the crystal structures by the co-addition of DMA/GA, which have larger ionic radii than MA. First-principles calculations suggested an increase in carrier mobility by the DMA introduction and stabilization of the crystal lattices by the co-addition of DMA/GA, which supported the effectiveness of the DMA addition.</div></div>","PeriodicalId":21085,"journal":{"name":"Results in Surfaces and Interfaces","volume":"19 ","pages":"Article 100528"},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0