Journal of Molecular Structure最新文献

{"title":"Sustainable catalysts: Advances in geopolymer-catalyzed reactions and their applications","authors":"Fernando Gomes S． Jr. ,&nbsp;Shekhar Bhansali ,&nbsp;Viviane Valladão ,&nbsp;Fabíola Maranhão ,&nbsp;Daniele Brandão ,&nbsp;Carolina Delfino ,&nbsp;Nidhi Asthana","doi":"10.1016/j.molstruc.2025.142017","DOIUrl":"10.1016/j.molstruc.2025.142017","url":null,"abstract":"<div><div>This study investigated using geopolymers as sustainable catalysts, utilizing both computational and experimental methods to improve the synthesis process. We used tools like Latent Dirichlet Allocation (LDA) and hierarchical clustering algorithms to find patterns, gaps, and new topics. We also experimented to see how structural and chemical factors affect the catalyst's performance. Adding industrial waste like blast furnace slag and fly ash made catalysts that worked very well and had properties that worked well in both chemical and environmental settings. It was easier for reagents to move through and get to active sites because of the pores and the addition of nanoparticles like TiO₂ and copper ferrites. This made the catalyst work better. Geopolymer catalysts were more than 90 % effective at breaking down pollutants like Rhodamine B and methylene blue, and they stayed stable after being used more than once. Studies also showed that these materials can be used to make biodiesel, with high yields in optimized transesterification made easier by machine learning. Notably, the resulting glycerol byproduct can serve as a precursor for biopolyesters, further enhancing the economic and ecological benefits of this approach. The results consolidate geopolymers as viable and multifunctional alternatives, promoting sustainability and technological innovation. Their versatility meets industrial and environmental demands, positioning them as promising solutions for global challenges, such as pollutant mitigation and energy transition. To make sure that geopolymers can meet the growing need for clean and long-lasting technologies, future research should focus on making them more industrially scalable, stable over time, and able to use a broader range of precursors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142017"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705151","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}

{"title":"An electrochemical detection method for polyvinyl chloride microplastics in water bodies","authors":"Ozge Surucu","doi":"10.1016/j.molstruc.2025.142086","DOIUrl":"10.1016/j.molstruc.2025.142086","url":null,"abstract":"<div><div>Polyvinyl chloride (PVC) microplastics are rapidly increasing contaminants effecting aquatic environments. Therefore, there is an urgent need to develop new strategies for routine analysis of microplastics. In this study, a mixed silver nanoparticles (AgNPs), graphene oxide (GO) and multi wall carbon nanotube (MWCNT) suspension was synthesized for the detection of PVC microplastics. To support the microstructure of nanoparticles, scanning electron microscope-energy dispersive X-ray spectroscopy (SEM-EDX) was used. PVC microplastics were determined in real sea and soft water bodies according to their electrochemical responses using AgNP/GO/MWCNT modified gold (Au) electrode at –0.30 V vs. Ag/AgCl with a wide linear range of (1.00 – 5.00) mg mL^-1 and LOD of 0.79 mg mL^-1. At the same time, other contaminants apart from PVC were tested using inductively coupled plasma-mass spectrometry (ICP-MS) studies and heavy metal content of all water bodies was examined. Thus, long-term source of PVC was detected in sea water bodies with this promising new approach.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142086"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143654867","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}

{"title":"Carbazole-based donor with different π-spacer of non-linear optical properties: Synthesis, photophysical properties, viscosity, acidochromism, and DFT studies","authors":"Puja O. Gupta ,&nbsp;Zeba khan ,&nbsp;Zahir Ali Siddqui ,&nbsp;Suryapratap J. Sharma ,&nbsp;Sandeep More ,&nbsp;Nagaiyan Sekar","doi":"10.1016/j.molstruc.2025.142006","DOIUrl":"10.1016/j.molstruc.2025.142006","url":null,"abstract":"<div><div>Dye with carbazole-based donors, such as furan, thiophene, and phenyl-spacer with ethyl cyanoacrylate acceptor, was designed and synthesized to investigate the effects of donor and π-spacer on both linear and non-linear optical (NLO) properties. This study employed density functional theory (DFT), solvent polarity maps, and time-dependent DFT. For furan, phenyl, and thiophene-based carbazole dyes, the maximum absorption and emission were seen in the range of 475–477, 429–437, and 476–484, and in the range of 552–615, 524–610, and 553–619 nm, respectively. Thiophene and phenyl spacer dye displayed the greatest red-shifted and blue-shifted absorption and emission properties, respectively. Significant viscosity sensitivity was demonstrated by all dyes in both non-polar (paraffin: toluene) and polar (PEG: methanol) mediums. Furthermore, above 350 °C, the title dyes demonstrated good thermal stability. Furthermore, the theoretical research showed that dyes with thiophene-spacer had better CT (as measured by FMO, MEP, BLA, BOA, and QC calculations), which results in superior linear and NLO properties in solvent phases.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142006"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685039","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}

{"title":"Exploring antitubercular activity of new coumarin derivatives targeting enoyl acyl carrier protein reductase (InhA): Synthesis, biological evaluation and computational studies","authors":"Manal S Ebaid ,&nbsp;Małgorzata Korycka-Machala ,&nbsp;Moataz A. Shaldam ,&nbsp;Mohamed G. Thabit ,&nbsp;Malwina Kawka ,&nbsp;Bożena Dziadek ,&nbsp;Magdalena Kuzioła ,&nbsp;Hoda Atef Abdelsattar Ibrahim ,&nbsp;Xinsheng Lei ,&nbsp;Abdelsamed I. Elshamy ,&nbsp;Jarosław Dziadek ,&nbsp;Ahmed Sabt","doi":"10.1016/j.molstruc.2025.142074","DOIUrl":"10.1016/j.molstruc.2025.142074","url":null,"abstract":"<div><div>Tuberculosis poses a significant global health challenge, resulting in substantial health, economic, and social issues worldwide. The development of new antitubercular agents is critically important and can be enhanced by targeting various druggable sites for inhibition. The enoyl acyl carrier protein reductase (InhA) enzyme plays a vital role in the survival of Mycobacterium tuberculosis. In this research, a variety of coumarin-derived thiazolidinone and thiazole derivatives were synthesized using a molecular hybridization approach, and their efficacy was subsequently assessed against the wild-type strain Mycobacterium tuberculosis H37Rv. Among the synthesized compounds, compound <strong>5</strong> exhibited the highest potency against wild-type M. tuberculosis, with a minimum inhibitory concentration (MIC) of 20 μg/mL, while demonstrating low cytotoxicity towards mouse fibroblasts at concentrations twice that of the MIC. Furthermore, compound <strong>5</strong> significantly inhibited mycobacterial biofilm formation. This promising compound was also evaluated for its inhibitory effect on InhA, revealing potent activity with an IC₅₀ value of 0.191 µg, surpassing that of the reference drug triclosan. Molecular docking and dynamics simulations indicated that compound <strong>5</strong> exhibited strong <em>in-silico</em> binding, occupying the active site of InhA and interacting with the NAD⁺ molecule, while also demonstrating stable dynamics in relation to InhA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142074"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685595","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}

{"title":"Fabricating efficient SnO2/hydrochar heterojunction visible light photocatalyst for Cr(VI) reduction","authors":"Fen Zhang ,&nbsp;Chang Liu ,&nbsp;Siyi Wang ,&nbsp;Yongcai Zhang","doi":"10.1016/j.molstruc.2025.142084","DOIUrl":"10.1016/j.molstruc.2025.142084","url":null,"abstract":"<div><div>Despite its low cost, environmental friendliness and excellent stability, SnO₂ exhibits no visible light photocatalytic activity due to its wide bandgap. This study aims to develop an efficient visible light photocatalyst by combining SnO₂ with hydrochar (HC). A series of SnO₂/HC nanocomposites were synthesized using a green one-pot hydrothermal method, by changing the amount of glucose. SnO₂/HC-3 exhibited the maximal photocatalytic Cr(VI) reduction rate (0.030 min⁻¹), which is 30 times higher than SnO₂ and 5 times higher than HC under visible light (λ &gt; 420 nm) irradiation. Moreover, when the photocatalytic experiment conditions were optimized, SnO₂/HC-3 showcased the further improved photocatalytic performance for Cr(VI) reduction. SnO₂/HC-3 also remained good photocatalysis capability for Cr(VI) reduction after four cycles, and demonstrated remarkable photochemical stability. The mechanism for the superior visible light photocatalysis of SnO₂/HC-3 was explored and proposed. Furthermore, SnO₂/HC-3 showcased a high efficiency toward photocatalytic removal of Cr(VI) in the diluted passivation solution of copper alloys under visible light, indicating that SnO₂/HC-3 has an application prospect in practical Cr(VI)-containing wastewater treatment.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142084"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705260","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}

{"title":"Physicochemical properties of (Z)-3-(4-((Hydroxymethyl)(methyl)amino)phenyl)-2-(4-halophenyl) acrylonitriles: A comprehensive experimental and theoretical study","authors":"Venkatesan Perumal ,&nbsp;Enrique Pérez-Gutiérrez ,&nbsp;Margarita Cerón ,&nbsp;Miriam F. Beristain ,&nbsp;Paulina Ceballos ,&nbsp;Thamotharan Subbiah ,&nbsp;M. Judith Percino","doi":"10.1016/j.molstruc.2025.142043","DOIUrl":"10.1016/j.molstruc.2025.142043","url":null,"abstract":"<div><div>In this study, halogen-substituted (-F, -Cl, and -Br) and unsubstituted (Z)-3-(4-((hydroxymethyl)(methyl)amino)phenyl)-2-(4-halophenyl)acrylonitriles (<strong>1–4</strong>) were synthesised to investigate the effect of halogen atoms and N-2-hydroxyethyl group on their physicochemical properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were employed to investigate their frontier molecular orbitals, global reactivity descriptors, optical properties, and internal reorganization energies in comparison to their precursors (<strong>A–D</strong>). The N-2-hydroxyethyl group significantly altered the optical and electronic properties, leading to fluorescence quenching in compounds <strong>1–4</strong>. Crystal structure analysis of compounds <strong>1</strong> and <strong>4</strong>, using CLP-PIXEL, Hirshfeld surface (HS) analysis, and Bader's quantum theory of atoms in molecules (QTAIM), revealed lattice energies 5–6 kcal mol^-1 higher than those of their precursors (<strong>A</strong> and <strong>D</strong>), attributed to O<strong>–</strong>H···O/N interactions facilitated by the N-2-hydroxyethyl group. A slight red shift in λ_max values followed the trend <strong>1</strong> &lt;<strong>2</strong> &lt;<strong>3</strong> &lt;<strong>4</strong>, indicating halogen substitution effects. In contrast a significant shift between compounds <strong>1–4</strong> and their precursors (<strong>A–D</strong>) demonstrated the influence of the N-2-hydroxyethyl group. Experimental band gap values from electrochemical and UV–Vis measurements aligned well with TD-DFT calculations, further supporting the theoretical findings.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142043"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686082","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}

{"title":"High-performance Cross-linked Anion Exchange Membranes Based on Rigid Poly(crown ether) and Flexible Quaternary Ammonium Poly(vinyl alcohol) for Fuel Cells","authors":"Jianing Yan,&nbsp;Shiwen Zhang,&nbsp;Lulu Wang,&nbsp;Fan Zhang,&nbsp;Yang Zhang,&nbsp;Jilin Wang","doi":"10.1016/j.molstruc.2025.142082","DOIUrl":"10.1016/j.molstruc.2025.142082","url":null,"abstract":"<div><div>As the core component of anion exchange membrane fuel cells (AEMFCs), anion exchange membranes (AEMs) have long faced issues such as low conductivity and poor alkaline resistance. Therefore, the selection of appropriate polymer backbones and cationic functional groups is crucial for enhancing the conductivity and alkaline stability of AEMs. In this study, rigid poly(crown ether) (B-C) and flexible quaternary ammonium Poly(vinyl alcohol) (QPVA) were interconnected using glutaraldehyde as the crosslinker to fabricate high-performance AEMs (QPVA_1-X%-(B-C)_X%). Flexible QPVA, by virtue of its hydrophilic nature, exhibits remarkable membrane-forming capabilities and effectively facilitates OH⁻ ion conduction. Rigid B-C plays a crucial role in augmenting both the electrical conductivity and alkaline stability of the membranes. Moreover, the cross-linked networks serve to enhance the compatibility between QPVA and B-C, thereby restricting swelling phenomena and further bolstering the alkaline stability of the composite materials. The results indicate that the conductivity and alkaline stability of QPVA_1-X%-(B-C)_X% AEMs can be effectively optimized by precisely adjusting the amount of B-C added. Among them, the membrane with 30 wt% B-C content exhibits the highest OH⁻ conductivity, reaching 95.31 mS·cm^-1 at 80 °C. Notably, it also demonstrates limited swelling, with a swelling ratio of 60.06%, and excellent alkaline stability. Specifically, after being immersed in 2 mol·L^-1 KOH solution at 30 °C for 168 h, the OH⁻ conductivity of the QPVA_70%-(B-C)_30% AEM remains at 83.80% of its original value. Moreover, the membranes demonstrate outstanding mechanical properties, registering a tensile strength of 27.54 MPa and an elongation at break of 156.25%. A single cell incorporating the QPVA_70%-(B-C)_30% AEM attains a peak power density of 469 mW·cm^-2 at 80 °C. These results indicate that the membranes engineered through the rigid-flexible crosslinking strategy hold significant application potential in AEMFCs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142082"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685032","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}

{"title":"Construction of mixed-dimensional metal-organic frameworks-based heterojunction with enhanced carrier separation for tetracycline degradation by photocatalytic activation of PMS","authors":"Weinan Xing ,&nbsp;Huage Lin ,&nbsp;Jinfeng Yang ,&nbsp;Xusheng Xu ,&nbsp;Jiangang Han ,&nbsp;Guangyu Wu","doi":"10.1016/j.molstruc.2025.142085","DOIUrl":"10.1016/j.molstruc.2025.142085","url":null,"abstract":"<div><div>Metal - organic frameworks (MOFs), which are regarded as a type of materials possessing semiconductor - like characteristics, have been widely applied in the realm of photocatalysis. However, their restricted capacity to absorb visible light and the inefficiency of charge carrier separation severely impede their catalytic efficacy. In this research, we put forward a novel approach to fabricating a mixed - dimensional CoS/MIL - 68(In) heterojunction photocatalyst. This is accomplished by attaching two - dimensional CoS nanosheets to three - dimensional MIL - 68(In) MOF nanotubes. This sophisticated catalyst exhibited outstanding performance in the photocatalytic degradation of tetracycline with the aid of peroxymonosulfate. It attained a remarkable degradation rate of 94.4 % within 40 min. The uniformly distributed CoS nanosheets, characterized by their small dimensions, have established numerous robust interfacial contacts with the MIL - 68(In) framework, which substantially enhances the charge transfer efficiency. Experimental findings have confirmed that the CoS/MIL - 68(In) heterojunction exhibits enhanced photoresponse and facilitates efficient charge - carrier separation and mobility. This work provides a new perspective on the exploration of high - efficiency MOFs - based materials for the removal of persistent organic contaminants and other practical environmental applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142085"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143654479","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}

{"title":"Solvent modulated different stacking of cobalt chelates and their molecular magnetic behaviors","authors":"Gaoji Wang,&nbsp;Ziyi Jin,&nbsp;Yuxin Chen,&nbsp;Feng Chen,&nbsp;Qiuyun Chen","doi":"10.1016/j.molstruc.2025.142047","DOIUrl":"10.1016/j.molstruc.2025.142047","url":null,"abstract":"<div><div>Three molecular cobalt complexes [CoLCl]Cl•<em>n</em>X (<em>X</em> = methanol (<strong>1</strong>, <em>n</em> = 4), ethanol (<strong>2</strong>, <em>n</em> = 3), <em>n</em>-butanol (<strong>3</strong>, <em>n</em> = 2); <em>L</em> = <em>N,N’,N’’,N’’’</em>-tetra(2‑hydroxy-3‑methoxy-5-methylbenzyl)-1,4,7,10-tetraazacyclododecane) were successfully obtained as blue single crystals. These complexes were characterized by single crystal X-ray diffraction (SC-XRD) and the results reveal that complexes <strong>1</strong>–<strong>3</strong> bear same cationic [CoLCl]⁺ cores, except the solvent molecules in lattice. Interestingly, <strong>1</strong>–<strong>3</strong> have different [CoLCl]⁺ stacking due to the decreased number of lattice solvent molecules from 4, 3 to 2, which is derived from the increased size and decreased polarity of methanol, ethanol and <em>n</em>-butanol. Thermogravimetric analyses (TGA) showed the multi-step decompositions of all three complexes, especially the loss of solvent molecules. The temperature dependence of susceptibility <em>χ_MT</em> of <strong>1</strong>–<strong>3</strong> were also measured and the results suggested that solvent molecules in crystal play a key role to modulate the intermolecular interaction and metal coordination, hence the magnetic properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142047"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143654478","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}

{"title":"Investigating the corrosion inhibition mechanism of chitosan for steels in acidic environments: Experimental and computational studies","authors":"Dharmendr Kumar ,&nbsp;Prerna Khullar ,&nbsp;Vinay Jain ,&nbsp;Rajiv Prakash ,&nbsp;Beena Rai","doi":"10.1016/j.molstruc.2025.142057","DOIUrl":"10.1016/j.molstruc.2025.142057","url":null,"abstract":"<div><div>This study investigates the mechanisms of chitosan as a green corrosion inhibitor for mild steel in acidic environments using a combination of experimental and computational methods. Experimental findings demonstrate that even at a low concentration of 25 ppm, chitosan exhibits an impressive inhibition efficiency of approximately 91.5 % at room temperature. Polarization results reveal the mixed inhibitive nature of chitosan, encompassing both cathodic and anodic inhibition. Notably, the inhibition efficiency remains relatively unaffected until temperatures reach approximately 318 K, beyond which it rapidly declines. This has been explained using ReaxFF simulations to be due to thermal degradation of the chitosan molecule. Surface analysis through SEM and AFM techniques highlights the exceptional protective properties of chitosan. Utilizing Density Functional Theory (DFT), explicit adsorption studies of chitosan oligomers on the Fe (001) surface showed the crucial role of N-Fe and O-Fe covalent bonds, along with van der Waals forces, in facilitating the strong inhibition effect of neutral chitosan. However, under strongly acidic conditions, where chitosan amino groups (-NH₂) are likely to be protonated (-NH₃⁺), the chemical interactions are limited to O-Fe atoms, resulting in relatively weaker inhibition efficiencies. Thus, this research, for the first time, using DFT and ReaxFF simulations precisely elucidates the specific adsorption mechanisms of chitosan under neutral and protonated conditions and the effect of temperature in deteriorating its inhibition properties respectively. This research also paves the way for future screening and design of novel chitosan derivatives and other polysaccharides as potential corrosion inhibitors for steel using a combination of DFT and ReaxFF calculations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142057"},"PeriodicalIF":4.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714774","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}