Colloid and Interface Science Communications最新文献

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Cu(II)/citric acid grafted to chitosan by dendritic units of melamine as a novel and highly efficient heterogeneous catalyst for the synthesis of 2-aminobenzothiazole derivatives 三聚氰胺枝状单元接枝壳聚糖上的Cu(II)/柠檬酸作为新型高效非均相催化剂用于合成2-氨基苯并噻唑衍生物
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100711
Babak Fattahi, Mohammad G. Dekamin
{"title":"Cu(II)/citric acid grafted to chitosan by dendritic units of melamine as a novel and highly efficient heterogeneous catalyst for the synthesis of 2-aminobenzothiazole derivatives","authors":"Babak Fattahi,&nbsp;Mohammad G. Dekamin","doi":"10.1016/j.colcom.2023.100711","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100711","url":null,"abstract":"<div><p>In this paper, a new cross-linked chitosan by G1 dendrimer from melamine terminated by citric acid groups to support Cu(II) nanoparticles (CS@CA-Me-CA@Cu) was designed and prepared. Subsequently, the prepared nanocomposite was characterized using different spectroscopic, microscopic and analytical techniques such as FTIR, XRD, FESEM, TGA and EDX. The supramolecular CS@CA-Me-CA@Cu demonstrates higher thermal and chemical stability than its components. In addition, in order to investigate the catalytic performance of the CS@CA-Me-CA@Cu bio-based nanocomposite it was used, as a Lewis acidic and green heterogeneous catalyst, for the preparation of 2-aminobenzothiazole derivatives under green conditions. Also, other advantages of this new bio-based nanocomposite include easy preparation, high catalytic activity, recyclability, and reuse with a gradual decreasing in its catalytic activity.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49730589","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: 2
Highly efficient ultrafiltration membrane performance of PES@microcrystalline cellulose extracted from waste fruits for the removal of BrO3− from drinking water samples 废水果中提取的PES@microcrystalline纤维素高效超滤膜去除饮用水样品中的BrO3−
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100718
Ibrahim Hotan Alsohaimi , Abdulelah Nashmi Alrashidi , Hassan M.A. Hassan , Qiao Chen
{"title":"Highly efficient ultrafiltration membrane performance of PES@microcrystalline cellulose extracted from waste fruits for the removal of BrO3− from drinking water samples","authors":"Ibrahim Hotan Alsohaimi ,&nbsp;Abdulelah Nashmi Alrashidi ,&nbsp;Hassan M.A. Hassan ,&nbsp;Qiao Chen","doi":"10.1016/j.colcom.2023.100718","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100718","url":null,"abstract":"<div><p>New mixed-matrix ultrafiltration membranes (MMMs) made of polyethersulfone (PES) and microcrystalline cellulose (MCC) were created utilizing a nonsolvent induced phase separation (NIPS) approach for the remediation of bromate (BrO<sub>3</sub><sup>−</sup>) from aqueous medium. The influence of MCC integrated on the contact angle, porosity, water flux, and BrO<sub>3</sub><sup>−</sup> adsorption performance was also examined. The addition of MCC, up to 5 wt%, resulted in a significant decline in the contact angle from 60.1° of neat PES to 43.1°, indicating an increase in membrane hydrophilicity. Moreover, MCC incorporation at 1, 3, and 5 wt% concentrations led to an enhancement in the water flux to 169, 178, and 180 L m<sup>−2</sup> h<sup>−1</sup>, respectively, indicating the improved membrane permeability. MCC-integrated PES membranes exhibited enhanced antifouling properties, as demonstrated by the achieved high flux recovery ratio (99%) of the 5% MCC-containing membrane. Furthermore, all MCC-integrated PES membranes exhibited superior performance in the removal of bromate ions (BrO<sub>3</sub><sup>−</sup>), with rejection rates of 60.8%, 80.2%, and 92% for 1%, 3%, and 5% MCC, respectively, which was much greater than that of the virgin PES membrane.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49715067","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: 1
Adsorption/internalization kinetics and subcellular distribution 吸附/内化动力学和亚细胞分布
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100712
Mei-jun Liu , Fan Wang , Tao Zhu , Zhong-ying Jiang
{"title":"Adsorption/internalization kinetics and subcellular distribution","authors":"Mei-jun Liu ,&nbsp;Fan Wang ,&nbsp;Tao Zhu ,&nbsp;Zhong-ying Jiang","doi":"10.1016/j.colcom.2023.100712","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100712","url":null,"abstract":"<div><p>Gold nanorods (AuNRs) have an increasing presence in biomedical research, but it remains unclear how aspect ratio (AR) influences their subcellular distribution. Here, we quantified the cellular adsorption and internalization kinetics and correlated them with the subcellular distribution of AuNRs. It is found that the distribution ratio between internalized and surface-adsorbed AuNRs decreases with increasing AR, with modest AR of 3.2 being most favorable for long-efficient delivery into cells. Long edge and blunt tip, critical to the adsorption and internalization, are simultaneously satisfied by this modest AR. Other ARs cause obvious barriers in the intermediate steps, contributing to uneven subcellular AuNR accumulation. Additionally, internalization shifts from spontaneous wrapping to clathrin-mediated ATP-dependent endocytosis with increasing AR. Inhibition of the endocytic pathways can reduce the distribution ratio, with the magnitude of effect depending on their importance to the internalization. These findings extend our knowledge of the subcellular distribution mechanisms of non-spherical nanoparticles.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49730884","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
Influence of acetylene bond on surface activity of acetylenic diols in aqueous solutions 乙炔键对水溶液中乙炔二醇表面活性的影响
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100710
Guoyong Wang , Jiangxun Dou , Jiaoyan Liu , Yan Wang , Lifei Zhi , Yuanyang Wang , Zhiyun Li
{"title":"Influence of acetylene bond on surface activity of acetylenic diols in aqueous solutions","authors":"Guoyong Wang ,&nbsp;Jiangxun Dou ,&nbsp;Jiaoyan Liu ,&nbsp;Yan Wang ,&nbsp;Lifei Zhi ,&nbsp;Yuanyang Wang ,&nbsp;Zhiyun Li","doi":"10.1016/j.colcom.2023.100710","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100710","url":null,"abstract":"<div><p>Acetylenic diol surfactants, named after the carbon–carbon triple bond known as the acetylene bond, exhibit good dynamic surface tension and foam-free properties. They are widely used as wetting agents and molecular defoamers in industry and research. Although the role of the hydrophilic and hydrophobic moieties of these surfactants are well characterized, the effect of the acetylene bond on their surface activity has not yet been elucidated. To this end, herein, the chemical structure, equilibrium surface tension, dynamic surface tension, and foam properties of an alkyne free diol, SC14 diol, were analyzed and compared with those of an acetylenic diol, Surfynol 104. An increase in the rate of diffusion of the surfactant from water–air surfaces was observed when the acetylene bond existed. The performance of both diols as surfactants was discussed. The unique performance of SC14 diol surfactant enhances its potential applicability value in the field of ink and paint manufacturing.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49707796","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
The effects of Ti and Ta particle surface chemistry on inflammation, osteogenesis and osteoclastogenesis in vitro and in vivo Ti和Ta颗粒表面化学对体外和体内炎症、成骨和破骨细胞生成的影响
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100716
Qianli Huang , Jia Wan , Zhengxiao Ouyang , Tao Li , Dapeng Zhao , Hong Wu , Tang Liu , Wei Zhang , Luxin Liang
{"title":"The effects of Ti and Ta particle surface chemistry on inflammation, osteogenesis and osteoclastogenesis in vitro and in vivo","authors":"Qianli Huang ,&nbsp;Jia Wan ,&nbsp;Zhengxiao Ouyang ,&nbsp;Tao Li ,&nbsp;Dapeng Zhao ,&nbsp;Hong Wu ,&nbsp;Tang Liu ,&nbsp;Wei Zhang ,&nbsp;Luxin Liang","doi":"10.1016/j.colcom.2023.100716","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100716","url":null,"abstract":"<div><p>Tantalum (Ta) and its alloys have attracted extensive attention in orthopedic field, while the underlying mechanism of abrasive debris effects on bone remains unveiled. Therefore, it is essential to explore the effects of Ta wear particle characteristics on macrophage, osteoblast and osteoclast response. In this study, spherical Ti and Ta particles with similar sizes were employed as material models to mimic wear debris. It was found that Ti or Ta particle surfaces were covered by a naturally formed oxide layer, with Ta particle surfaces possessing more hydroxyls and lower zeta potential. The <em>in vitro</em> results showed that Ta particles exhibited much milder modulatory effects on osteoblast, macrophage and osteoclast response than Ti particles. Moreover, the <em>in vivo</em> osteolytic effect of Ta particles was much weaker than that of Ti particles after the injection of these particles into the cranial sites of mice for 2 weeks.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49715063","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
Quaternary ammonium salt functionalized HA as an antibacterial and osteogenic coating for bone implants 季铵盐功能化透明质酸作为骨植入物的抗菌成骨涂层
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100714
Hui Yin , Yushuang Guan , Xiaonan Zhang , Qin Wei , Chuang Ma , Ming Ni , Yingbo Wang
{"title":"Quaternary ammonium salt functionalized HA as an antibacterial and osteogenic coating for bone implants","authors":"Hui Yin ,&nbsp;Yushuang Guan ,&nbsp;Xiaonan Zhang ,&nbsp;Qin Wei ,&nbsp;Chuang Ma ,&nbsp;Ming Ni ,&nbsp;Yingbo Wang","doi":"10.1016/j.colcom.2023.100714","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100714","url":null,"abstract":"<div><p>The construction of hydroxyapatite (HA) antibacterial coating on titanium surface is one of the current research hot topics. Natural antimicrobial agents can promote bone production while sterilizing. In this paper, Polypyrrole (PPy) is driven <em>in situ</em> by pulsed electrochemical deposition. Under the oxidation potential, the amino group of Pyrrole (Py) monomer interacts with PO<sub>4</sub><sup>3−</sup> and Dexamethasone root ion(Dex<sup>−</sup>) in the electrolyte through electrostatic interaction. The phenolic hydroxyl group chitosan quaternary ammonium salt (2-hydroxypropyltrimethyl ammonium chloride chitosan, HTCC) interacts with N atom of the amino group on Py and forms hydrogen bonds to assist Py in regulating Dexamethasone (Dex) the drug. While under the reduction potential, OH<sup>−</sup> is produced near the working electrode to promote the generation of HA, and finally forms the PPy@HA/Dex/HTCC composite coating. The study show that the composite coating is spherical nanoparticles with uniform distribution, and the regulation effect of PPy reduces the release rate of Ca<sup>2+</sup> and Dex<sup>−</sup> from the coating, making it release smoothly and slowly. The antibacterial ratio of the composite coating against <em>Escherichia coli</em> (<em>E. coli</em>) and <em>Staphylococcus aureus</em> (<em>S. aureus</em>) reaches 100%, the osteoblasts and vascular endothelial cells proliferate well on the surface of the composite coating <em>in vitro</em>. Besides, the composite coating can induce the growth of apatite, proving that it has good bioactivity.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49707574","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: 1
Dialysis is a key factor modulating interactions between critical process parameters during the microfluidic preparation of lipid nanoparticles 透析是调节脂质纳米颗粒微流控制备过程中关键工艺参数之间相互作用的关键因素
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-05-01 DOI: 10.1016/j.colcom.2023.100709
Ronny Vargas , Miquel Romero , Tomás Berasategui , David A. Narváez-Narváez , Patricia Ramirez , Anna Nardi-Ricart , Encarna García-Montoya , Pilar Pérez-Lozano , Josep Mª Suñe-Negre , Cristina Moreno-Castro , Cristina Hernández-Munain , Carlos Suñe , Marc Suñe-Pou
{"title":"Dialysis is a key factor modulating interactions between critical process parameters during the microfluidic preparation of lipid nanoparticles","authors":"Ronny Vargas ,&nbsp;Miquel Romero ,&nbsp;Tomás Berasategui ,&nbsp;David A. Narváez-Narváez ,&nbsp;Patricia Ramirez ,&nbsp;Anna Nardi-Ricart ,&nbsp;Encarna García-Montoya ,&nbsp;Pilar Pérez-Lozano ,&nbsp;Josep Mª Suñe-Negre ,&nbsp;Cristina Moreno-Castro ,&nbsp;Cristina Hernández-Munain ,&nbsp;Carlos Suñe ,&nbsp;Marc Suñe-Pou","doi":"10.1016/j.colcom.2023.100709","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100709","url":null,"abstract":"<div><p>Manufacturing lipid nanoparticles through microfluidic mixing can be approached from a Quality by Design perspective. Research involving critical process parameters seems to focus on the total flow and flow rate ratio, thus other process variables, such as dialysis, are underestimated. This study used a Design of Experiments to identify the influence of critical process parameters on particle size, polydispersity index, and zeta potential. A response surface Design of Experiments modeled the influence of: total flow (400 to 4000 μL min-1); flow rate ratio (3 to 9) and dialysis (yes/no). Results suggest that dialysis is a crucial parameter that strongly influences particle size and zeta potential and moderately affects polydispersity index. The flow rate ratio's relevance decreases when dialysis is performed. As the purification method can change the influence of other process parameters, it should be an integrated part of the microfluidic manufacturing of lipid nanoparticles instead of an extra step.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49707566","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: 2
Aqueous Cr (VI) removal performance of an invasive plant-derived biochar modified by Mg/Al-layered double hydroxides Mg/ al层状双氢氧化物修饰的入侵性植物源生物炭的水中Cr (VI)去除性能
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-03-01 DOI: 10.1016/j.colcom.2023.100700
Xiaoying Li , Zhaoji Shi , Jiaen Zhang , Tian Gan , Zeheng Xiao
{"title":"Aqueous Cr (VI) removal performance of an invasive plant-derived biochar modified by Mg/Al-layered double hydroxides","authors":"Xiaoying Li ,&nbsp;Zhaoji Shi ,&nbsp;Jiaen Zhang ,&nbsp;Tian Gan ,&nbsp;Zeheng Xiao","doi":"10.1016/j.colcom.2023.100700","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100700","url":null,"abstract":"<div><p>In this study, Mg<img>Al layered double hydroxides (Mg-Al/LDH)-decorated invasive plant (<em>Praxelis clematidea</em>)-derived biochar (MgAl/LDH-PBC) were prepared by the co-precipitation method. The characterization results revealed that the modified biochar surface offered more active adsorption sites, facilitating the Cr (VI) adsorption. MgAl/LDH-PBC showed an excellent adsorption capacity of 177.88 mg/g in a monolayer, with a rapid uptake equilibrium within 180 min. In addition, even after five cycles, the desorption rates remained at about 85%, and the Cr (VI) adsorption was quite stable despite the presence of a number of other ions. Moreover, MgAl/LDH-PBC bonded efficiently with Cr (VI) via electrostatic interaction, oxidation-reduction reaction, ion-exchange reaction, complexation, and co-precipitation. Based on these findings, MgAl/LDH-PBC may be used as an adsorbent for the removal of Cr (VI) from sewage and the management of invasive plant species.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49730695","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: 6
Sapindus mukorossi modified palygorskite particles for stabilizing Pickering emulsions and enhancing antibacterial activities 松柏改性坡缕石颗粒稳定酸洗乳剂及增强抗菌活性
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-03-01 DOI: 10.1016/j.colcom.2023.100702
Aiping Hui , Fangzhi Duan , Yongfeng Zhu , Hao Yang , Aiqin Wang
{"title":"Sapindus mukorossi modified palygorskite particles for stabilizing Pickering emulsions and enhancing antibacterial activities","authors":"Aiping Hui ,&nbsp;Fangzhi Duan ,&nbsp;Yongfeng Zhu ,&nbsp;Hao Yang ,&nbsp;Aiqin Wang","doi":"10.1016/j.colcom.2023.100702","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100702","url":null,"abstract":"<div><p>The cinnamaldehyde has the enormous potential in the antibacterial fields, but the inherent volatility is the major weaknesses in practical application. Herein, a novel strategy of which to encapsulate cinnamaldehyde into Pickering emulsion was adopted. The Pickering emulsion was stabilized with particles of <em>Sapindus mukorossi</em> modified palygorskite (<em>Sm</em>-Pal), and exhibited good pH and ionic strength resistance and storage stability, even in high salt environments. More importantly, the Pickering emulsion stabilized possessed enhanced antibacterial activities, the reduction (%) of Pickering emulsion toward <em>Escherichia coli</em> (<em>E. coli</em>), <em>Staphylococcus aureus</em> (<em>S. aureus</em>) and drug resistance bacteria-extended spectra of <em>β</em>-lactamases producing <em>Escherichia coli</em> (ESBL) and methicillin-resistant <em>Staphylococcus aureus</em> (MRSA) were 69.8%, 99.6%, 100% and 99.8%, respectively. This strategy could inspire novel designs for functional Pickering emulsions with efficient protective effect.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49730886","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: 1
PM3 semi-empirical method and Monte Carlo simulation application on pesticides adsorption on SWCNT PM3半经验方法及蒙特卡罗模拟在swcnts上农药吸附中的应用
IF 4.5 3区 材料科学
Colloid and Interface Science Communications Pub Date : 2023-03-01 DOI: 10.1016/j.colcom.2023.100699
Alfredo de Jesús González, Norma Aurea Rangel Vázquez
{"title":"PM3 semi-empirical method and Monte Carlo simulation application on pesticides adsorption on SWCNT","authors":"Alfredo de Jesús González,&nbsp;Norma Aurea Rangel Vázquez","doi":"10.1016/j.colcom.2023.100699","DOIUrl":"https://doi.org/10.1016/j.colcom.2023.100699","url":null,"abstract":"<div><p>The adsorption processes of glyphosate, diuron and atrazine on SWCNT were carried out using the PM3 semi-empirical method. Monte Carlo (MC) simulation using temperatures of 303.15, 313.15 and 323.15 K was applied to the analysis of the individual adsorption on the SWCNT, where a slight loss of Gibbs free energy and a positive heat of formation were appreciated, which were attributed to the non-planar geometry of the molecules and the sp. and sp2 hybridizations. On the other hand, the dipole moments decreased due to the influence of temperature on the electronic density and the distribution of charges. The formation of active sites allowed the increase of the surface area and volume. FTIR spectroscopy showed shifts in the pesticide/SWCNT crosslinking vibrations, attributed to the excitation of the electrons with increasing temperature.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49707809","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: 2
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