Applied Surface Science Advances最新文献

{"title":"The chemical and microstructural signature of peri-implantitis on titanium dental implants’ surface","authors":"Amit S. Shavit ,&nbsp;Daniel Rittel ,&nbsp;Keren Shemtov-Yona","doi":"10.1016/j.apsadv.2023.100553","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100553","url":null,"abstract":"<div><p>Titanium and titanium alloys are deemed to be biocompatible materials. But what happens to the biomaterial when the environment and/or the working conditions change? This study aims to identify changes in the surface chemistry and morphology of retrieved titanium dental implants after exposure to the inflammatory conditions that are characteristic of peri-implantitis. The surface of unused (reference) and retrieved dental implants are systematically compared at two distinct scales, namely micron and nano, using high-resolution analysis microscopic methods (SEM, Tof-SIMS and S/TEM).</p><p>At the micron scale, a profusion of (micron-size) metallic particles were observed only on the top area of the retrieved implants. For those implants, significant nanoscale damage to the (protective) oxide layer was observed, consisting of changes in thickness, composition, and atomic arrangement (amorphization), as opposed to that of the reference implants. An organic compound, denoted by CNx, was found to infiltrate the oxide layer, rendering it significantly thicker, porous, and weak with evidence of delamination.</p><p>We present a systematic methodology to study biocompatibility and degradation processes in those implants, exposing unambiguously the severe degradation of the protective oxide layer that should guide further studies aimed at increasing the implants’ resistance to their biological environment.</p><p>The results reported herein do not differentiate between implants of different origins, make and/or patients’ history, so that these results confer a definite generality to the protective layer's degradation related to peri-implantitis.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001873/pdfft?md5=2690a92269c940cb1b4b2eb64354a22b&pid=1-s2.0-S2666523923001873-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138570722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Iron oxide nanoparticles for inflammatory bowel disease: Recent advances in diagnosis and targeted drug therapy","authors":"Monika Prakash ,&nbsp;M.N. Chandraprabha ,&nbsp;R. Hari Krishna ,&nbsp;Harini Satish ,&nbsp;S. Girish Kumar","doi":"10.1016/j.apsadv.2023.100540","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100540","url":null,"abstract":"<div><p>Gastrointestinal tract (GI) is the second largest and essential organ in the body responsible for the absorption of nutrients and removal of wastes from the body. The proper functioning of GI is pivotal for healthy lifestyle as it regulates various metabolic processes directly or indirectly. The compromised intestinal permeability and other metabolic disorders are the major factors contributing to inflammatory bowel disease (IBD). The ulcerative colitis (UC) and Crohn's disease (CD) are the types of IBD characterized by chronic inflammation in the GI tract and carries a higher risk to develop colon cancer. Early diagnosis of IBD using pro-inflammatory cytokines as biomarkers is often challenging. Iron oxide nanoparticles (IONPs) are gaining increasing attention as they offer early and reliable confirmation of the type of IBD. Moreover, IONPs that are either encapsulated to conjugated or even engineered, can render site specific drug delivery and thus reduce high-dose induced toxic effects at the non-target sites. In this focused review, we review emphasize the diagnostic, therapeutic, theranostic applications of IONPs for IBD. In addition, current research involving studies on IONPs in experimental IBD models and clinical trials are also reviewed. The IONPs proven to have higher biodistribution in the cell compared to other conventional drug delivery systems. The surveyed literature conclusively establishes the magnificent properties, and broad-spectrum applicability of IONPs, which can be promptly used for both diagnosis and therapy including image guided drug delivery to the colon region.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001745/pdfft?md5=9243412b9b7351c0dbb13cc3bad2cabf&pid=1-s2.0-S2666523923001745-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138558501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Building TiO2-doped magnetic biochars from Citrus sinensis peels as low-cost materials for improved dye degradation using a mathematical approach","authors":"Georges Teikam Kenda ,&nbsp;Cyrille Ghislain Fotsop ,&nbsp;Donald Raoul Tchuifon Tchuifon ,&nbsp;Paul Alain Nanssou Kouteu ,&nbsp;Tania Feze Fanle ,&nbsp;Solomon Gabche Anagho","doi":"10.1016/j.apsadv.2023.100554","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100554","url":null,"abstract":"<div><p>TiO₂-doped ferromagnetic (TiFeBC) composites were synthesised from lignocellulosic orange peel biochar (BC) material using co-precipitation method. Several characterization techniques (XRD, SEM, EDX, FT-IR, EIS and N₂ adsorption-desorption) were used to confirm the presence of Fe₃O₄ and TiO₂ particles impregnated within the carbonaceous matrix of the biochar. Electrochemical impedance spectroscopy revealed that the sample obtained using 2.5 wt. % of TiO₂ (TiFeBC1) has the lowest charge transfer resistance compared to those of 5 wt.% and 7.5 wt.%. TiFeBC1 was used for the optimization of the degradation of reactive yellow-145 from Cameroon Textile Industry using Fenton process. Optimum operational parameters were found to be: pH of 2.02, initial dye concentration of 75 mg/L, mass of material of 5998 mg/L and a time of 16.01 min. Using the CCD of the Response Surface Methodology, a predicted optimum response of 98.89 % was obtained in agreement with an experimental response of 97.95 % of dye degradation. Analysis of variance presented good correlation between the experimental data and the postulated model (R² = 94.24 % and R²_adjusted = 87.52 %). The degradation reaction was found to obey the first order kinetic rate law (R² = 0.986) with respect to the dye. The study of interfering processes revealed that adsorption and H₂O₂/daylight-assisted degradation are two phenomenon that could possibly contribute to a negligible extent to the elimination of the dye during the Fenton process. The stability and efficiency of TiFeBC1 was evaluated over ten cycles and the material was found to lose approximately 5 % of its efficiency.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001885/pdfft?md5=5ee79a14de2f24c16db78a2851e788ba&pid=1-s2.0-S2666523923001885-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138558500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The potentials of LiMnPO4 cathode material for aqueous Li-ion batteries: An investigation into solid state and green chemistry approaches","authors":"Iheke Michael Nwachukwu ,&nbsp;Assumpta Chinwe Nwanya ,&nbsp;A.B.C. Ekwealor ,&nbsp;Fabian I. Ezema","doi":"10.1016/j.apsadv.2023.100537","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100537","url":null,"abstract":"<div><p>The phospho-olivine LiMnPO₄ nanocrystal holds promise as a cathode material for next-generation Li-ion batteries (LIBs). In this study, we employed solid-state and green chemistry approaches to prepare LiMnPO₄ powders, with aloe vera extract serving as a capping agent for the latter approach. Selective synthesis of nanoparticles with more active sites for efficient Li⁺ intercalation-deintercalation was achieved. The phase purity, morphology, and composition of the nanoparticles were characterized using XRD, SEM/TEM, and EDS, respectively. Electrochemical performance was evaluated through cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy (EIS) in an aqueous environment. The solid-state synthesized LiMnPO₄ nanoparticles (LiMnPO₄-SS) exhibited electrolyte-dependent performance but demonstrated good reversibility of Li⁺ extraction and insertion. Specific capacity, retention of discharge capacity, and Coulombic efficiency were found to be 92.3 ± 0.5 mAhg⁻¹, 98 %, and 93 %, respectively, after 50 cycles at 0.2 C. Additionally, energy density was measured as 15.8 ± 1.4 Whkg⁻¹ at 189.2 ± 1.9 Wkg⁻¹ power density. The green-synthesized LiMnPO₄ nanoparticles (LiMnPO₄-GS) showed a specific capacity of 106.4 ± 0.9 mAhg⁻¹ (corresponding to ∼62 % of theoretical capacity) after 50 cycles, with capacity retention of ∼97 % and ∼80 % Coulombic efficiency. The energy density was 18.2 ± 1.7 Whkg⁻¹ at 218.1 ± 2.1 Wkg⁻¹ power density. EIS measurements indicated reduced charge transfer resistance for LiMnPO₄-GS, optimizing interfacial electrochemical reaction activity. The observed regular micromorphology and (200) plane of nanosized LiMnPO₄ contributed to the excellent electrochemical performance. Overall, this investigation highlights the correlation among synthesis method, calcination temperature, electrolyte, crystal structure, and morphology, providing insights for the design of next-generation LIBs.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266652392300171X/pdfft?md5=2de0c5e6466437a9fcf6ac0691e6f9d0&pid=1-s2.0-S266652392300171X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138558502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metastable defect curing by alkaline earth metal in chalcogenide thin-film solar cells","authors":"Woo-Jung Lee ,&nbsp;Dae-Hyung Cho ,&nbsp;Myeong Eon Kim ,&nbsp;Kwangsik Jeong ,&nbsp;Tae-Ha Hwang ,&nbsp;Woo-Ju Kim ,&nbsp;Yong-Duck Chung","doi":"10.1016/j.apsadv.2023.100539","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100539","url":null,"abstract":"<div><p>This study investigates the use of an alkaline earth metal precursor (MgF₂) to enhance the performance of chalcogenide-based Cu(In,Ga)Se₂ (CIGS) solar cells with a chemically bath deposited-Zn(O,S) (CBD-Zn(O,S)) buffer layer <em>via</em> post-deposited treatment (PDT). The optimal substrate temperature and layer thickness are 570 °C and 5 nm, and the light soaking (LS) treatment does not be required in this condition. The morphological properties and chemical reaction at the p-n junction of CIGS/CBD-Zn(O,S) are examined as a function of MgF₂ PDT layer thickness. As the MgF₂ PDT layer thickness increases, the CIGS surface becomes rough with vigorously agglomerated Cu clusters owing to the substantially high substrate temperature, which increases the incorporation of In-Se bonds and the oxygenation rate of MgF₂. Density functional theory (DFT) clarifies the improved cell efficiency without the need for LS treatment (MgF₂ PDT, 5 nm) by calculating the defect-related electronic behavior. The MgF₂ phase effectively passivates metastable defect Cu-Se vacancy defects (V_Cu-Se), related to the LS effect without the additional formation of deep-level defect states into the CIGS bandgap. Moreover, V_Cu-Se states exert the most influence on the LS effect, and the control of defect states in the CIGS layer (not the buffer layer) is crucial for cell efficiency.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001733/pdfft?md5=8245d6878591ed31747012d919801499&pid=1-s2.0-S2666523923001733-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138557995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface composition driven rippling of oblique Ar+ irradiated SiC/Si(111) thin films","authors":"Divya Gupta ,&nbsp;Rimpi Kumari ,&nbsp;Rahul Singhal ,&nbsp;Pratap K. Sahoo ,&nbsp;Sanjeev Aggarwal","doi":"10.1016/j.apsadv.2023.100549","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100549","url":null,"abstract":"<div><p>Oblique ion beam patterned and structured thin films hold promise as an advanced material for applications to photonics, micro- to nano-electronics, electro-optical and electrochemical devices fabrication. Herein, for the first time, we report the fabrication of patterned and structured SiC thin films over Si(111) by obliquely incident Ar⁺ beam. We show that at a short time scale, carbon clusters possessing nano-dimensional size evolve while ripple structures with direction parallel to the ion beam projection emerge at later time scales. The roughness evolution plot follows exponential and power law scaling at low and high bombarding time (in terms of ion fluence). The underlying mechanism is the altered surface layer composition due to the non-stoichiometric sputtering of silicon and carbon. The optical bands corresponding to silicon carbide (3.27–4.23 eV) &amp; silicon (1.15–1.45 eV) co-exist for lower argon ion fluences while optical bands of silicon (1.15- 1.45 eV) remains and silicon carbide vanishes for higher argon ion fluences. Our experimental findings demonstrated the fabrication of ripple patterns over radiation tolerant, thermally and physically stable SiC by large area irradiation and capability to tailor the temporal characteristics of these evolved structures.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001836/pdfft?md5=c30b4910d835c0aafd35b49c03d4379a&pid=1-s2.0-S2666523923001836-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138549857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of silicon carbon oxynitride thin film deposited by RF magnetron sputtering","authors":"Abbas Ali Aghaei ,&nbsp;Akbar Eshaghi ,&nbsp;Mazaher Ramazani ,&nbsp;Hossein Zabolian ,&nbsp;Marzieh Abbasi-Firouzjah","doi":"10.1016/j.apsadv.2023.100546","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100546","url":null,"abstract":"<div><p>In this research, silicon carbon oxynitride (SiCON) thin films were deposited on silicon substrate by a radio frequency magnetron sputtering method. The effect of methane reactive gas flow rate on the structural, morphological, optical, and mechanical properties of the thin films was evaluated by using of <span>grazing incidence X-ray diffraction (GIXRD)</span><svg><path></path></svg>, Raman spectroscopy, attenuated total reflectance-<span>fourier transform infrared spectroscopy</span><svg><path></path></svg> (ATR-FTIR), X-ray photoelectron spectroscopy (XPS) , field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), <span>fourier transform infrared spectroscopy</span><svg><path></path></svg> (FTIR), ellipsometry and nano-indentation methods. The results of the GIXRD proved the formation of an amorphous structure in the thin films. Also, the Raman spectroscopy results determined the absence of graphite nanocrystals in the thin film structure. FE-SEM revealed the formation of a thin film with a smooth, dense and crack-free surface. AFM results showed that SiCON thin film is formed with very low surface roughness in the RMS range of 0.73 nm to 4.39 nm. The results of the ellipsometry analysis indicated that the refractive index of the thin film was changed during increase of the CH₄ reactive gas flow rate in the of 1.4 to 1.61 at 4 µm. According to the nano-indentation results, sample N10-C20-R1 has the highest hardness and Young's modulus equals 22.7 GPa and 231.6 GPa, respectively.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001800/pdfft?md5=a13c13d437e61d7f9e70d47096113f94&pid=1-s2.0-S2666523923001800-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138549860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insitu assembly of Fe3O4@FeNi3 spherical mesoporous nanoparticles embedded on 2D reduced graphene oxide (RGO) layers as protective barrier for EMI pollution","authors":"Ritu Chahal ,&nbsp;Yamini Dalal ,&nbsp;Sajjan Dahiya ,&nbsp;Rajesh Punia ,&nbsp;A.S. Maan ,&nbsp;Kuldeep Singh ,&nbsp;Anil Ohlan","doi":"10.1016/j.apsadv.2023.100545","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100545","url":null,"abstract":"<div><p>Electromagnetic interference (EMI) is a major issue due to the increased use of electronic devices operating in the gigahertz frequency range. Consequently, to reduce electromagnetic pollution, materials with considerable magnetic and dielectric loss can be used for the attenuation of electromagnetic waves. In this paper, Fe₃O₄ FeNi₃ spherical mesoporous nanoparticles embedded on reduced graphene oxide (RGO) layers have been synthesized using the hydrothermal reduction method. The specific surface area of Fe₃O₄@FeNi₃/RGO nanocomposite was 67.4 m²/g with a pore size diameter of 3.4 nm (i.e., mesoporous range). Fe₃O₄@FeNi₃/RGO nanocomposites show an enhanced absorption dominant shielding effectiveness (SE) value of 46.49 dB as compared to its binary counterpart Fe₃O₄@FeNi₃, having SE value of 25.21 dB. The synthesized Fe₃O₄@FeNi₃/RGO nanocomposite of thickness 1.42 mm has SE_R of ∼10.32 dB and SE_A of ∼36.15 dB at 15 GHz. Furthermore, it is observed that shielding efficiency increases with increasing reduced graphene oxide (RGO) content in Fe₃O₄@FeNi₃, which is owing to an excellent interconnected network between RGO and Fe₃O₄@FeNi₃. The RGO sheets can create a comprehensive conductive network for the distribution of charges and can enhance dielectric loss because of the layered structure, greater specific surface area and large aspect ratio. Additionally, the mesoporous Fe₃O₄@FeNi₃ hybrid embellished on the surface of RGO may be employed as a multi-pole polarisation centre, enhancing the electronic and space charge polarization of the composites, which is helpful for strong EM wave absorption. It was believed that these nanocomposites would pave the way for the development of RGO-based mesoporous nanocomposites as broadband, lightweight and effective shielding material for practical applications.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001794/pdfft?md5=79976c15753175f3efa2e9d29051322e&pid=1-s2.0-S2666523923001794-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138549859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Active polymer-based halide perovskites for light-driven applications: A review","authors":"Gregory Soon How Thien ,&nbsp;Kah-Yoong Chan ,&nbsp;Ab Rahman Marlinda ,&nbsp;Mohd Arif Mohd Sarjidan ,&nbsp;Wan Haliza Abd Majid ,&nbsp;Boon Kar Yap","doi":"10.1016/j.apsadv.2023.100538","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100538","url":null,"abstract":"<div><p>Halide perovskites (HPs) are gaining traction as effective photoactive materials due to their unique properties in numerous applications, which have significantly demonstrated several methods in improving HPs. Nonetheless, the role of active polymers in HPs as significant photoactive materials is still poorly investigated. Thus, this review comprehensively studied the current state-of-the-art active polymer-based HP photoactive materials. The potential benefits of polymer-based HPs were highlighted in multiple applications, including environmental remediation, water splitting, and energy conversion. This outcome addressed the research gap concerning the role of active polymers that substantially improved the performance of these applications. Since polymers remained a key addition to improving HPs, further investigation and research could lead to significant advancements in these areas.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001721/pdfft?md5=1e81ba1139a3555426ad05c8f5468e25&pid=1-s2.0-S2666523923001721-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138549856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches","authors":"Fredy Harcel Kamgang Djioko ,&nbsp;Cyrille Ghislain Fotsop ,&nbsp;Georges Kamgang Youbi ,&nbsp;Simeon Chukwudozie Nwanonenyi ,&nbsp;Chinyere Ada Madu ,&nbsp;Emeka Emmanuel Oguzie","doi":"10.1016/j.apsadv.2023.100542","DOIUrl":"https://doi.org/10.1016/j.apsadv.2023.100542","url":null,"abstract":"<div><p>The adsorption mechanism of ciprofloxacin (CIP) and its ionic form were investigated using density functional theory (DFT) and molecular dynamics (MD), with the goal of forecasting their adsorption behavior in terms of gap energy, global reactivity descriptors, Fukui functions, adsorption energies, and density of state on the surface of zeolite 4A (001). Quantum chemical parameters related to the adsorption process were calculated, as well as the overall reactivity. According to DFT calculations, the zwetterionic form CIP^± are the most stable and reactive and have a greater power of electron transfer compared to the other species. Under aqueous conditions, zeolite can adsorb ciprofloxacin (CIP) and its ionic forms, as revealed by molecular dynamics simulation. Ciprofloxacin in the zwitterionic form (CIP^±) were more efficiently adsorbed to the surface of zeolite 4A (001) than the cationic (CIP⁺), anionic (CIP⁻), and neutral(CIP) forms; through the evaluation of adsorption energy, probability distribution, interaction, and density of state. The results also demonstrated that the compounds studied were adsorbed via the process of chemical bonding, which was confirmed by the negative values of the interaction energy. Furthermore, the negative adsorption energy values suggest a significant adsorption of all compounds, with electrostatic interactions (physisorption), diffusion into the pores, and n<em>-</em>π bonds (chemisorption) on the zeolite surface. The increase in adsorption energies and the proximity of the molecules studied to the zeolite surface indicate the predominance of chemisorption, and the adsorption of ciprofloxacin was found to be an exothermic and spontaneous process. Molecular dynamics (MD) modeling was in agreement with the DFT results.</p></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":6.2,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666523923001769/pdfft?md5=aa7dea0fd7f548f98237a0d86e80357f&pid=1-s2.0-S2666523923001769-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138549855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}