Langmuir最新文献_第9页

Molecular Dynamics Simulation of Polymer Concrete Enhanced by Carbon Nanoparticles: Effect of Surface Functional Groups

IF 3.7 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.5c0034610.1021/acs.langmuir.5c00346

Kaixuan Zhang, Dongshuai Hou, Shaochun Li and Muhan Wang*,

{"title":"Molecular Dynamics Simulation of Polymer Concrete Enhanced by Carbon Nanoparticles: Effect of Surface Functional Groups","authors":"Kaixuan Zhang, Dongshuai Hou, Shaochun Li and Muhan Wang*, ","doi":"10.1021/acs.langmuir.5c0034610.1021/acs.langmuir.5c00346","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00346https://doi.org/10.1021/acs.langmuir.5c00346","url":null,"abstract":"Polymer concrete (PC) has attracted considerable interest for its excellent deformation resistance and durability. However, the mechanical drawbacks of polymers, particularly their limited compressive strength, constrain the wider application and design flexibility of PC. While experimental techniques such as X-ray diffraction and scanning electron microscopy provide insights into nanoparticle interactions within the polymer matrix, they lack the resolution to fully elucidate nanoscale mechanisms. To bridge this gap, this study utilizes molecular dynamics (MD) simulations to analyze the shearing behavior of carbon nanoparticle (CNP)-reinforced PC composites. MD simulations allow for atomic-level insights into the interactions between CNPs and the polymer matrix, providing a more detailed understanding of how surface-modified CNPs enhance mechanical properties. Our results show that surface-modified CNPs influence the distribution and conformation of epoxy within the PC system. Amino-functionalized CNPs strengthen the epoxy and calcium silicate hydrate (C–S–H) interface by facilitating calcium–oxygen bond formation. These interactions play a crucial role in improving the mechanical properties of PC. This study provides a fundamental understanding of how surface-modified CNPs reinforce PC and offers valuable insights for optimizing the performance of CNP-reinforced cementitious composites.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"41 13","pages":"8975–8984 8975–8984"},"PeriodicalIF":3.7,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-Principles Investigation of Monolayer Sc2Se2X2 (X = Cl, Br) as a High-Performance Photocatalyst for Efficient Water Splitting

IF 3.7 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.5c0015510.1021/acs.langmuir.5c00155

Dandan Mao, Rundong Wan*, Zhengfu Zhang*, Mengnie Li*, Guocai Tian and Song Chen,

{"title":"First-Principles Investigation of Monolayer Sc2Se2X2 (X = Cl, Br) as a High-Performance Photocatalyst for Efficient Water Splitting","authors":"Dandan Mao, Rundong Wan*, Zhengfu Zhang*, Mengnie Li*, Guocai Tian and Song Chen, ","doi":"10.1021/acs.langmuir.5c0015510.1021/acs.langmuir.5c00155","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00155https://doi.org/10.1021/acs.langmuir.5c00155","url":null,"abstract":"Two-dimensional materials hold substantial promise for photocatalytic water splitting, primarily due to their unique structural properties and high-efficiency light absorption. However, finding such applicable materials poses a huge challenge because there are many strict requirements to meet. In this study, we employ first-principles calculations to design and evaluate two monolayers, Sc2Se2X2 (X = Cl, Br), highlighting their potential as high-performance photocatalysts. these materials exhibit low activation energy barriers for water-splitting redox reactions, which facilitate high catalytic performance. The photogenerated electric field promotes oxygen adsorption, accelerating the overall reaction. The structural, mechanical, dynamical, and thermodynamic stabilities of these materials are confirmed through comprehensive analyses. With band gaps of 2.65 and 2.40 eV, respectively, these materials meet the band gap requirements for photocatalytic water splitting. Furthermore, a prominent characteristic of these materials is their significantly high electron mobility along the y-axis, reaching 26,560.74 and 17,634.01 cm2 V–1 s–1, which far surpasses the hole mobility. This characteristic effectively reduces electron–hole recombination and enhances photocatalytic performance. With solar-to-hydrogen efficiencies of 13.60% and 20.58%, respectively, these materials surpass the 10% threshold required for commercial photocatalytic applications. These findings indicate that monolayer Sc2Se2X2 (X = Cl, Br) has great theoretical potential for photocatalytic water splitting.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"41 13","pages":"8822–8833 8822–8833"},"PeriodicalIF":3.7,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Orchestrating Macrophage and Bone Mesenchymal Stem Cells to Promote Bone Regeneration via Modulation of the Internal Surface Morphology inside 3D Printed Scaffolds

IF 3.7 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.5c0020010.1021/acs.langmuir.5c00200

Xiayu Cai, Shaohui Zhang, Chujie Xiao, Zhaohui Dang, Weihua Huang, Weikang Xu* and Gang Wu*,

{"title":"Orchestrating Macrophage and Bone Mesenchymal Stem Cells to Promote Bone Regeneration via Modulation of the Internal Surface Morphology inside 3D Printed Scaffolds","authors":"Xiayu Cai, Shaohui Zhang, Chujie Xiao, Zhaohui Dang, Weihua Huang, Weikang Xu* and Gang Wu*, ","doi":"10.1021/acs.langmuir.5c0020010.1021/acs.langmuir.5c00200","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00200https://doi.org/10.1021/acs.langmuir.5c00200","url":null,"abstract":"Surface morphology has been widely used to orchestrate multicellular function. However, most studies are mainly based on two-dimensional (2D) surface morphology. Therefore, a new scaffold that could be used to design and obtain controllable internal surface morphology was fabricated to explore the effect of a micropatterned scaffold on bone repair. In this study, through the combination of three-dimensional (2D) printing and soft lithography, a controllable micropatterned poly(ε-caprolactone) scaffold was obtained, which realized the transformation from 2D micropattern research to 3D research. Pit micropatterns with morphology sizes of 0, 25, and 45 μm (Flat, P25, and P45) were constructed. In vitro, the results showed that the P25 micropattern had a better effect on the promotion of M2 polarization, inhibition of the M1 polarization of RAW264.7 cells, and promotion of the osteogenic differentiation of bone marrow stromal stem cells (BMSCs). Direct and indirect coculture models of macrophages and BMSCs were constructed to study the bone immunomodulation of the pit micropatterns. Compared with the Flat and P45 groups, the P25 group could promote the secretion of M2 markers, inhibit the secretion of M1 markers, and immunomodulate the promotion of osteogenic differentiation of BMSCs. In vivo, the results also showed that the P25 group had a lower proinflammatory effect and better performance than scaffolds without micropatterned surfaces and a bigger morphology size (the P45 group), which could regulate the immune function of macrophages, reduce the inflammatory response, and accelerate bone regeneration and repair. This work provides a new strategy for the preparation of scaffolds for bone defect regeneration.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"41 13","pages":"8853–8865 8853–8865"},"PeriodicalIF":3.7,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Kinetic Competition of Gases during Mixture Adsorption on Planar Surfaces

IF 3.9 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.4c05178

Andrew Torres, Aaron Fultineer, M. Mercedes Calbi

引用次数: 0

Surface Engineering Magnetic Nanoparticles with Redox and Biological Properties

IF 3.9 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.4c05147

Jing Liu, Ye Chen, Feixiong Chen

{"title":"Surface Engineering Magnetic Nanoparticles with Redox and Biological Properties","authors":"Jing Liu, Ye Chen, Feixiong Chen","doi":"10.1021/acs.langmuir.4c05147","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c05147","url":null,"abstract":"Magnetic nanoparticles (MNPs) are recognized as valuable tools for derived electrochemical biosensors and offer immense potential for the efficient diagnosis and detection of disease biomarkers. Herein, a new step-by-step approach for the development of multifunctional MNPs that exhibit both redox and biological properties is described. First, chemical cross-linking was employed to label these MNPs with redox dyes (ferrocene, anthraquinone, or methylene blue). Bovine serum albumin (BSA) was then applied as the terminal protective layer. Next, click chemistry was employed to engineer immunoglobulin G (IgG) onto the surface of these redox MNPs (IgG number of 35 ± 8 per MNP), providing multifunctionality. Before and after surface engineering, these MNPs exhibited high-quality size distributions, as characterized by differential centrifugal sedimentation (DCS). Square-wave voltammetry was used to reveal the presence of 21.8 ± 1.3 ferrocene molecules on each anti-CD63-based redox MNP, and the anti-CD63 antibodies still maintained their bioactivity toward the CD63 antigen. These multifunctional MNPs could be promising tools for advancing the development of MNP-assisted electrochemical biosensors and meeting the needs of single-nanoparticle electrochemistry.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"183 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713559","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Kinetic Competition of Gases during Mixture Adsorption on Planar Surfaces

IF 3.7 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.4c0517810.1021/acs.langmuir.4c05178

Andrew Torres, Aaron Fultineer and M. Mercedes Calbi*,

引用次数: 0

Strategy to Develop Multifunctional Hydrogel Coatings with High Durability

IF 3.7 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.5c0077310.1021/acs.langmuir.5c00773

Shulu Wang, Shuaibing Wang, Mengjie Si, Si Yu Zheng* and Jintao Yang*,

{"title":"Strategy to Develop Multifunctional Hydrogel Coatings with High Durability","authors":"Shulu Wang, Shuaibing Wang, Mengjie Si, Si Yu Zheng* and Jintao Yang*, ","doi":"10.1021/acs.langmuir.5c0077310.1021/acs.langmuir.5c00773","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00773https://doi.org/10.1021/acs.langmuir.5c00773","url":null,"abstract":"Hydrophilic gel coatings have emerged as a promising strategy for surface modification and functionalization of biomedical devices. Nevertheless, most existing coatings suffer from significant limitations, such as low adhesion strength to substrates, fragility, and a complex preparation process involved with toxic solvents. Herein, to overcome these issues simultaneously, we proposed a simple method to fabricate a hydrogel coating based on tetraethyl orthosilicate (TEOS) and a copolymer with poly(2-hydroxyethyl methacrylate) segments. The solution of TEOS and the copolymer can be applied to substrate surfaces through various techniques, including drop coating, dip coating, brush coating, and so on. Covalent bonds formed in situ through the condensation reaction occurred between silanol (originated from TEOS) and hydroxyl groups (on the polymer and the plasma-treated substrate), ensuring the robust adhesion and durability of the coating. Notably, by copolymerizing with certain monomers, customized functions could be realized, underscoring the significant practical value of the strategy.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"41 13","pages":"9122–9130 9122–9130"},"PeriodicalIF":3.7,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluating the Effect of Oxygen Vacancies on the Oxygen Evolution Reaction (OER) Activity of LaNiO3

IF 3.7 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.4c0483310.1021/acs.langmuir.4c04833

Chuanmu Tian, Danni Wang, Kelvin H. L. Zhang and Jan P. Hofmann*,

{"title":"Evaluating the Effect of Oxygen Vacancies on the Oxygen Evolution Reaction (OER) Activity of LaNiO3","authors":"Chuanmu Tian, Danni Wang, Kelvin H. L. Zhang and Jan P. Hofmann*, ","doi":"10.1021/acs.langmuir.4c0483310.1021/acs.langmuir.4c04833","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04833https://doi.org/10.1021/acs.langmuir.4c04833","url":null,"abstract":"In this work, we have investigated the effect of oxygen vacancies on the surface composition, electronic structure, and oxygen evolution reaction (OER) performance of LaNiO3. The results show that the OER performance of LaNiO3 can be improved both by decreasing the oxygen partial pressure during film growth and annealing the thin film in a H2 atmosphere. X-ray photoemission spectroscopy (XPS) shows a significant increase in the Ni:La ratio on the LaNiO3 surface after the introduction of oxygen defects, especially after H2 treatment, where the Ni:La ratio reaches 3.5:1. The presence of oxygen vacancies leads to the aggregation of Ni on the surface of LaNiO3, which plays a crucial role in enhancing the OER performance of LaNiO3. In addition, the OER activity of both LaNiO3 and oxygen vacancy rich LaNiO3 decreases upon cyclic voltammetry (CV) between 1.0 and 1.5 V versus the RHE with an increase in the cycle number. XPS results reveal that the CV treatments lead to a decrease in the Ni concentration at the LaNiO3 surface, which is an important factor for the decrease in the OER performance of LaNiO3 as well as oxygen vacancy rich LaNiO3.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"41 13","pages":"8565–8573 8565–8573"},"PeriodicalIF":3.7,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluating the Effect of Oxygen Vacancies on the Oxygen Evolution Reaction (OER) Activity of LaNiO3

IF 3.9 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.4c04833

Chuanmu Tian, Danni Wang, Kelvin H. L. Zhang, Jan P. Hofmann

{"title":"Evaluating the Effect of Oxygen Vacancies on the Oxygen Evolution Reaction (OER) Activity of LaNiO3","authors":"Chuanmu Tian, Danni Wang, Kelvin H. L. Zhang, Jan P. Hofmann","doi":"10.1021/acs.langmuir.4c04833","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04833","url":null,"abstract":"In this work, we have investigated the effect of oxygen vacancies on the surface composition, electronic structure, and oxygen evolution reaction (OER) performance of LaNiO3. The results show that the OER performance of LaNiO3 can be improved both by decreasing the oxygen partial pressure during film growth and annealing the thin film in a H2 atmosphere. X-ray photoemission spectroscopy (XPS) shows a significant increase in the Ni:La ratio on the LaNiO3 surface after the introduction of oxygen defects, especially after H2 treatment, where the Ni:La ratio reaches 3.5:1. The presence of oxygen vacancies leads to the aggregation of Ni on the surface of LaNiO3, which plays a crucial role in enhancing the OER performance of LaNiO3. In addition, the OER activity of both LaNiO3 and oxygen vacancy rich LaNiO3 decreases upon cyclic voltammetry (CV) between 1.0 and 1.5 V versus the RHE with an increase in the cycle number. XPS results reveal that the CV treatments lead to a decrease in the Ni concentration at the LaNiO3 surface, which is an important factor for the decrease in the OER performance of LaNiO3 as well as oxygen vacancy rich LaNiO3.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"57 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Sprayable Polyelectrolyte Coating to Mitigate the Foreign Body Response of Implants

IF 3.9 2区化学

Langmuir Pub Date : 2025-03-27 DOI: 10.1021/acs.langmuir.5c00868

Yu Yan, Xianchi Zhou, Zuolong Liu, Zihao Zhu, Wenzhong Cao, Kexin Chen, Jian Ji, Peng Zhang

{"title":"A Sprayable Polyelectrolyte Coating to Mitigate the Foreign Body Response of Implants","authors":"Yu Yan, Xianchi Zhou, Zuolong Liu, Zihao Zhu, Wenzhong Cao, Kexin Chen, Jian Ji, Peng Zhang","doi":"10.1021/acs.langmuir.5c00868","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00868","url":null,"abstract":"The foreign body response (FBR) presents a significant challenge to biomedical implants, leading to fibrotic capsule formation that compromises implant functionality. In this study, we report a straightforward method for fabricating stable anti-fibrotic polyelectrolyte coatings on implant surfaces using industrialized ultrasonic spraying technology. The coating thickness and surface charge can be adjusted through variations in spraying time and polyelectrolyte ratio, respectively. We investigate the fibrotic response of polyelectrolyte-coated implants with varying surface charges and thicknesses. Our findings reveal that surface charge significantly influences the fibrotic response, while electronegative polyelectrolyte coatings most effectively inhibit FBR compared to electrically neutral, positively charged, and uncoated surfaces. Meanwhile, coating thickness beyond 10 μm resulted in thinner capsules than coatings at a 1 μm or nanometer scale. The simple and versatile polyelectrolyte coating method reported here holds great potential to enhance and extend the functionality of implants in a mass-produced manner by mitigating host responses to implantable biomaterials.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"30 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0