Yuchen Hu , Ziyu Gao , Huidong Wang , Li Yang , Jiaxu Zhang , Jianmin Sun
{"title":"One-step condensation synthesis of di-tertiary ammonium salt protic ionic liquid for efficiently catalytic CO2 cycloaddition reaction under cocatalyst- and solvent-free conditions","authors":"Yuchen Hu , Ziyu Gao , Huidong Wang , Li Yang , Jiaxu Zhang , Jianmin Sun","doi":"10.1016/j.molliq.2024.126423","DOIUrl":"10.1016/j.molliq.2024.126423","url":null,"abstract":"<div><div>A novel protic ionic liquid di-tertiary ammonium bromide ionic liquid (DTAB-IL) was synthesized by one-step condensation at 0 ℃ with 85 % yield. DTAB-IL also exhibited effective catalytic activity for CO<sub>2</sub> cycloaddition without cocatalyst and solvent. The catalytic reaction conditions were optimized to 90 ℃, 4 h, 1 MPa, and the yield of propylene carbonate was obtained 96 % with high selectivity 99 %. Under the optimal conditions, DTAB-IL catalyst exhibited good recyclability and universality to various epoxides. Furthermore, temperature influence and kinetic investigation for propylene carbonate synthesis were studied. The activation energy for DTAB-IL catalyzing CO<sub>2</sub> cycloaddition reaction was 43.93 kJ/mol, and the reaction was found to follow first-order for propylene oxide. Efficient cycloaddition reaction of CO<sub>2</sub> and epoxide was attributed to the activation of epoxide and CO<sub>2</sub> by di-tertiary ammonium and epoxide ring-opening by bromide anion in DTAB-IL.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126423"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652599","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":"Development of a liquid crystal-based sensor utilizing EDTA-cyclodextrin polymer for real-time optical detection of methylene blue in natural water samples","authors":"Madeeha Rashid , Satyabratt Pandey , Aradhana Chaudhary , Vishal Singh , Garima Singh , Rohit Verma , Krishna Kumar , Sachin Kumar Singh","doi":"10.1016/j.molliq.2024.126479","DOIUrl":"10.1016/j.molliq.2024.126479","url":null,"abstract":"<div><div>The discharge of dyes in industrial wastewater poses significant environmental and health risks when released into natural water resources. In this study, we report the development of an EDTA-crosslinked cyclodextrin polymer (ECDP)-based sensor for the real-time, naked-eye detection of hazardous methylene blue (MB) dye in aqueous solutions and natural water samples. The sensor functions via a competitive host–guest inclusion mechanism involving sodium dodecyl sulphate (SDS) and ECDP, which modulates the alignment of liquid crystals (LCs). Initially, SDS induces homeotropic ordering at the fluid interface, but when complexed with ECDP, it causes a tilted LC alignment. Upon the introduction of MB, SDS is displaced from the ECDP cavity and re-adsorbs at the LC/aqueous interface, triggering an orientational transition from tilted to homeotropic. This transition is clearly observed as a distinct bright-to-dark shift under crossed polarizers. The host–guest (ECDP/MB) inclusion complexation mechanism was further confirmed by FT-IR, XRPD, and DSC analyses. The developed sensor exhibits high selectivity for MB in dye-contaminated natural water samples and sensitivity to MB concentrations upto 0.10 mM. This study demonstrates the potential of cyclodextrin-based polymers for liquid crystal sensing applications, offering promising pathways for future developments in environmental monitoring.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126479"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655189","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}
Mihály Purgel , A. Jalila Simaan , Yongxing Wang , Marius Réglier , Michel Giorgi , József Kaizer
{"title":"Reinvestigation of the mechanism of the enamine-mediated dioxygen activation","authors":"Mihály Purgel , A. Jalila Simaan , Yongxing Wang , Marius Réglier , Michel Giorgi , József Kaizer","doi":"10.1016/j.molliq.2024.126465","DOIUrl":"10.1016/j.molliq.2024.126465","url":null,"abstract":"<div><div>The reaction of cyclohexylidene-2-carbamylcyclohex-1-enylamines with molecular oxygen does not undergo a [4+2] cycloaddition reactions but leads mainly to a dimer via single electron transfer (SET) from the enamine to <sup>3</sup>O<sub>2</sub>, proton transfer (PT) and consecutive radical C–C coupling, an addition to the formation of hydroperoxide byproduct.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126465"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Local structure and mobility in melts of ionic liquids-selected primary and secondary alcohols","authors":"N.O. Atamas, K.S. Yablochkova, V.Yu. Malyshev, I.P. Matushko, M.M. Lazarenko","doi":"10.1016/j.molliq.2024.126481","DOIUrl":"10.1016/j.molliq.2024.126481","url":null,"abstract":"<div><div>We present the results of a systematic study of the influence of isomerism of selected primary and secondary alcohols on their processes of solvation in dimethylimidazolium (dmim<sup>+</sup>) chloride ionic liquids. The properties of this system are investigated near the melting temperature by means of the molecular dynamics method. The study of single particle tracking (SPT) trajectories plays a significant role in the present analysis of the features of the microscopic movement of molecules of the dissolved substance in the solution. We demonstrate that the isomerism of alcohol molecules in case of isobutanol and isopentanol leads to the increase of their self-diffusion coefficients due to the growth of the IL’s local structure near the solute as we move from the alcohol to its isomer. The motion of butanol/isobutanol and pentanol/isopentanol alcohols molecules in this process is determined both by the mass, and the hydrophobic properties of the solute. Conversely, we demonstrate that the motion of systems with propanol/isopropanol are determined by the structure of the solute.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126481"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655252","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}
Chandra Sekhar Espenti , T.V. Surendra , K.S.V. Krishna Rao , Mushtaq Ahmad Ansari , Kummara Madhusudana Rao , Sung Soo Han
{"title":"Harnessing durable antimicrobial cellulose cotton fabric coated with silver nanoparticles via a green approach for photocatalytic applications","authors":"Chandra Sekhar Espenti , T.V. Surendra , K.S.V. Krishna Rao , Mushtaq Ahmad Ansari , Kummara Madhusudana Rao , Sung Soo Han","doi":"10.1016/j.molliq.2024.126483","DOIUrl":"10.1016/j.molliq.2024.126483","url":null,"abstract":"<div><div>Growing concern regarding microbial infections has prompted significant research into antimicrobial textiles. This study presents a green, eco-friendly approach to imparting antimicrobial properties to cellulose cotton fabric (CCF) by depositing silver nanoparticles (AgNPs) synthesized using <em>Bryophyllum pinnatum</em> (BP) leaf extract as a natural reducing agent. To improve the durability of AgNPs on CCF, an environmentally friendly method was used to synthesize AgNPs, which were subsequently applied to biocompatible CCF using BP leaf extract as a natural reducing agent. Owing to the presence of phytochemicals, the AgNPs were rapidly produced with a uniform size and shape under ambient conditions. The synthesized nanoparticles were characterized using techniques such as ultraviolet–visible spectroscopy, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) coupled with energy dispersive X-ray (EDX) spectrophotometry, and X-ray diffraction (XRD) analysis to confirm their size (average size 60.4 ± 8.5 nm), morphology, and crystalline structure. Subsequently, the CCF was coated with these AgNPs using an eco-friendly deposition method. The mechanical properties of the treated fabric were assessed to ensure that the coating process did not compromise the fabric’s integrity or safety for human use. The results indicated that the CCF–BP–AgNPs retained its mechanical strength and exhibited no cytotoxic effects, regarding it suitable for various applications in healthcare, apparel, and household textiles. The antibacterial activity of the CCF–BP–AgNPs was evaluated by measuring zone inhibition against <em>Escherichia coli</em>, <em>Bacillus subtilis</em>, and <em>Staphylococcus aureus</em>. The photocatalytic activity of the coated cloth was assessed by observing the breakdown of organic dye Congo Red (CR) in simulated sunlight. Interestingly, the CCF–BP–AgNPs demonstrated effective photocatalytic degradation of CR, revealing its potential for wastewater treatment and environmental remediation applications. The fabric’s antimicrobial properties remained intact throughout the photocatalytic process, enabling disinfection and pollutant breakdown to occur simultaneously.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126483"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655097","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}
Mohammad Amin Moradkhani , Seyyed Hossein Hosseini
{"title":"Comprehensive models to estimate the Isobaric heat capacity of deep eutectic solvents based on Machine learning algorithms","authors":"Mohammad Amin Moradkhani , Seyyed Hossein Hosseini","doi":"10.1016/j.molliq.2024.126475","DOIUrl":"10.1016/j.molliq.2024.126475","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs) have recently gained significant attention due to their sustainable and environmentally friendly properties. Acquiring exact knowledge regarding the isobaric heat capacity (<em>C<sub>p</sub></em>) of DESs is essential for energy-related processes, in which these green solvents are utilized. Hence, this study deals with the development of comprehensive models for estimating the <em>C<sub>p</sub></em> of DESs. To reach this target, 682 experimental data, encompassing the <em>C<sub>p</sub></em> of 36 different DESs over widespread ranges of pressure and temperature, were assembled from the literature. The foregoing data were employed to establish new models based on four machine learning techniques, including Gaussian process method (GPM), Adaptive neuro-fuzzy inference system (ANFIS), Radial basis function neural network (RBF-NN) and Multilayer perceptron neural network (MLP-NN). The evaluations performed based on the statistical indices and graphical tools demonstrated that although all suggested models present excellent estimations, that designed based on the MLP-NN method yields the highest accuracy with Mean absolute percentage error (MAPE) and coefficient of determination (<em>R<sup>2</sup></em>) values being 0.4% and 99.93, respectively, for the validation data. A comparison between the results of the literature correlations and those of novel models confirmed the obvious superiority of the latter. Moreover, the proposed models properly described the <em>C<sub>p</sub></em> variations of different DESs versus pressure and temperature. The order of importance of various factors in controlling the <em>C<sub>p</sub></em> of DESs was also determined based on the sensitivity analysis. Eventually, the intelligent models showed excellent performance in estimating the <em>C<sub>p</sub></em> of unseen DESs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126475"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655219","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":"Design of MnO2/g-C3N4 heterojunction composite photocatalysts for augmented charge separation and photocatalytic degradation performance with superior antibacterial activity","authors":"Shanmugam Vignesh , Renji Rajendran , P. Sivaprakash , Govindasami Periyasami , Ikhyun Kim , Kumar Manimaran , Sanjeevamuthu Suganthi , Tae Hwan Oh","doi":"10.1016/j.molliq.2024.126470","DOIUrl":"10.1016/j.molliq.2024.126470","url":null,"abstract":"<div><div>The development of advanced photocatalysts is critical for addressing environmental pollution and enhancing water purification processes. Our study has effectively developed a novel MnO<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub> (MGC) heterojunction composite photocatalyst exhibiting superior photo-degradation under visible-light (VL) conditions and also established antibacterial activities. Comprehensive characterization was acquired using XRD, FT-IR, FE-SEM with EDX-associated mapping images, TEM, UV–Vis DRS and PL investigations, indicating the successful formation of well-dispersed MnO<sub>2</sub> nanoparticles (NPs) over the g-C<sub>3</sub>N<sub>4</sub> catalyst. The MGC composite heterojunction photocatalyst demonstrated increased photocatalytic degradation activity of 77.2 % in aqueous crystal violet (CV) under VL within 120 min, significantly outperforming pure g-C<sub>3</sub>N<sub>4</sub> and MnO<sub>2</sub> by 3.02 and 2.37 times, respectively. The MGC composite demonstrates remarkable stability and reusability, retaining 73.7 % of its efficiency after five consecutive cycles. Additionally, the as-synthesised composite endows potent antibacterial action against various pathogenic bacteria including <em>K. pneumonia, S. aureus, E. coli and B. cereus</em>. The active species analysis indicates that the composite photocatalyst facilitates charge transfer, while effectively preventing the recombination of photo-produced carriers via an effective Z-scheme mechanism, and the synergistic things among MnO<sub>2</sub> and g-C<sub>3</sub>N<sub>4</sub> are accredited to the boosted photocatalytic and antibacterial activities. This research describes a photocatalytic approach for efficiently eliminating various contaminants from water bodies, which has significant implications for the future development of photocatalytic technology for wastewater handling.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126470"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652600","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}
Bingyou Jiang , Leyun Cui , Chang-Fei Yu , Kunlun Lu , Yu Zhou , Mingqing Su , Yuqian Zhang
{"title":"Study on the thermal hazards of anionic surfactant AES on lignite via experiments and calculations","authors":"Bingyou Jiang , Leyun Cui , Chang-Fei Yu , Kunlun Lu , Yu Zhou , Mingqing Su , Yuqian Zhang","doi":"10.1016/j.molliq.2024.126461","DOIUrl":"10.1016/j.molliq.2024.126461","url":null,"abstract":"<div><div>Spray dust reduction is a commonly used dust reduction method in coal mines and has been widely adopted. However, the thermal stability of coal dust after being wetted by dust suppressants remains unknown. The work aimed to investigate the potential environmental hazards posed by the secondary dust dispersion resulting from the cracking of lump coal dust after being wetted by surfactants and subsequently air-dried. Lignite and AES were used as experimental samples. Use thermodynamic equations to analyze, calculate, and compare the changes in the average apparent activation energy of lignite before and after AES solution wetting. Compared with lignite before AES solution wetting, the combustion characteristic index of lignite decreased by 1.93 % after wetting, and before and after AES solution wetting, the average apparent activation energy of lignite calculated by reaction kinetics methods decreased by 7.6 %, 6.7 %, and 17.1 % respectively. FTIR analysis shows the proportion of aliphatic hydrocarbons in lignite after AES solution wetting has decreased compared with before wetting, and the proportion of oxygen-containing functional groups has shown an upward trend. The work elucidated the complex microscopic mechanisms underlying hazards caused by secondary dust dispersion, providing new scientific evidence for preventing and controlling coal dust explosion accidents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126461"},"PeriodicalIF":5.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655192","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}
Yong Zeng , Yingdi Dong , Xiongxing Zhang , Zhongbao Hua , Xiqing Wu , Wei Sun , Haisheng Han , Li Wang , Honghu Tang
{"title":"Enhancement of Mo-Pb flotation separation using gallic acid as a molybdenite depressant: Investigating flotation behavior and mechanism","authors":"Yong Zeng , Yingdi Dong , Xiongxing Zhang , Zhongbao Hua , Xiqing Wu , Wei Sun , Haisheng Han , Li Wang , Honghu Tang","doi":"10.1016/j.molliq.2024.126460","DOIUrl":"10.1016/j.molliq.2024.126460","url":null,"abstract":"<div><div>In the flotation separation of Mo-Pb bulk concentrate and the purification process of Pb-containing molybdenite concentrate, depressants are typically added to depress galena or molybdenite, aiming to obtain high-quality flotation products. Previous studies have focused on the depression of galena. In this study, gallic acid (GA) was utilized as a molybdenite depressant during Mo-Pb flotation separation. Single mineral flotation experiments showed that pH notably influenced galena and molybdenite flotation with GA, particularly at pH 10, displaying the most substantial recovery difference. Mixed mineral flotation experiments revealed GA’s selective depression on molybdenite. At the optimal dosage of GA, the Mo recovery was reduced by 76.62 percentage points, while the Pb recovery remained unaffected. The depression and separation mechanisms of GA were investigated using contact angle, infrared spectroscopy, Zeta potential, inductively coupled plasma optical emission spectrometer (ICP-OES), X-ray photoelectron spectroscopy (XPS) analysis, first-principles calculations analysis, and interface interaction free energy calculations. The results indicate that GA treatment significantly reduces the hydrophobicity of molybdenite surfaces; however, it slightly enhances the hydrophobicity of galena surfaces. At pH 10, the primary species in GA solution is HGA<sup>3-</sup>. It adsorbs on PbO species of the galena surface as Pb-GA complexes and tends to detach from the surface at high adsorption capacity, resulting in galena not being depressed by GA. Differently, GA adsorbs on the molybdenite surface through hydrophobic attraction force, rendering it hydrophilic. Additionally, after treatment with potassium butyl xanthate (PBX), the hydrophobicity of GA-treated galena is significantly enhanced, while the hydrophobicity of GA-treated molybdenite is not restored. This is because PBX can adsorb stably on GA-treated galena, but its adsorption on GA-treated molybdenite is hindered by the pre-adsorbed GA.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126460"},"PeriodicalIF":5.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655157","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}
M. Azogagh , A. El Magri , R. Hsissou , R. Lachhab , Konstantin P. Katin , Elyor Berdimurodov , M. Galai , S.E. Hegazi , M. Rafik
{"title":"Synthesis investigation and exploring of new tetraglycidyl bisurea bisphenyl S polyepoxide as an excellent corrosion inhibitory resin for mild steel in 1M HCl environment: Comprehensive approaches","authors":"M. Azogagh , A. El Magri , R. Hsissou , R. Lachhab , Konstantin P. Katin , Elyor Berdimurodov , M. Galai , S.E. Hegazi , M. Rafik","doi":"10.1016/j.molliq.2024.126459","DOIUrl":"10.1016/j.molliq.2024.126459","url":null,"abstract":"<div><div>This work reports the synthesis of new epoxy resin namely tetraglycidyl bisurea bisphenyl S (TGBUBS). TGBUBS was characterized through using nuclear magnetic resonance (<sup>1</sup>H NMR and <sup>13</sup>C NMR) and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). TGBUBS was investigated as an excellent organic inhibitor for protecting the mild steel from corrosion in 1M HCl solution at different concentrations. Anticorrosion protection behaviors were evaluated and more discussed including different techniques such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS) and contact angle (CA) measurements. The obtained results showed that the TGBUBS exhibited inhibition efficiencies at lower concentration are 93.19 % (PDP) and 91.21 % (EIS), respectively. Further, PDP measurements indicated that the TGBUBS acted as a mixed-type inhibitor in 1M HCl solution. Furthermore, SEM and EDS analysis showed a significant reduction in the corrosion on the mild steel surface when the inhibitory epoxy resin was present compared to the blank solution (1M HCl). The effectiveness and interactions of the new epoxy resin on the mild steel surface were also predicted using DFT calculations and molecular dynamics (MD) simulations. The theoretical approaches are in agreement with the experiment results.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126459"},"PeriodicalIF":5.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655224","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}