Journal of Molecular Liquids最新文献

{"title":"Design of MnO2/g-C3N4 heterojunction composite photocatalysts for augmented charge separation and photocatalytic degradation performance with superior antibacterial activity","authors":"Shanmugam Vignesh ,&nbsp;Renji Rajendran ,&nbsp;P. Sivaprakash ,&nbsp;Govindasami Periyasami ,&nbsp;Ikhyun Kim ,&nbsp;Kumar Manimaran ,&nbsp;Sanjeevamuthu Suganthi ,&nbsp;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 MnO₂/g-C₃N₄ (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 MnO₂ nanoparticles (NPs) over the g-C₃N₄ 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-C₃N₄ and MnO₂ 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 MnO₂ and g-C₃N₄ 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}

{"title":"Study on the thermal hazards of anionic surfactant AES on lignite via experiments and calculations","authors":"Bingyou Jiang ,&nbsp;Leyun Cui ,&nbsp;Chang-Fei Yu ,&nbsp;Kunlun Lu ,&nbsp;Yu Zhou ,&nbsp;Mingqing Su ,&nbsp;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}

{"title":"Enhancement of Mo-Pb flotation separation using gallic acid as a molybdenite depressant: Investigating flotation behavior and mechanism","authors":"Yong Zeng ,&nbsp;Yingdi Dong ,&nbsp;Xiongxing Zhang ,&nbsp;Zhongbao Hua ,&nbsp;Xiqing Wu ,&nbsp;Wei Sun ,&nbsp;Haisheng Han ,&nbsp;Li Wang ,&nbsp;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^3-. 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}

{"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 ,&nbsp;A. El Magri ,&nbsp;R. Hsissou ,&nbsp;R. Lachhab ,&nbsp;Konstantin P. Katin ,&nbsp;Elyor Berdimurodov ,&nbsp;M. Galai ,&nbsp;S.E. Hegazi ,&nbsp;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 (¹H NMR and ¹³C 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}

{"title":"COSMO-RS prediction, experimental investigation, and mechanism analysis: A new approach to separating the n-hexane - tert-butanol azeotropic system via liquid-liquid extraction with ionic liquids","authors":"Yu Sheng,&nbsp;Qinqin Zhang,&nbsp;Hua Xin,&nbsp;Zhifeng Cong,&nbsp;Zhigang Zhang","doi":"10.1016/j.molliq.2024.126455","DOIUrl":"10.1016/j.molliq.2024.126455","url":null,"abstract":"<div><div>n-Hexane and <em>tert</em>-Butanol (TBA) are frequently utilized to refine the conditions for Grignard, Wittig, and Friedel-Crafts alkylation reactions. During the synthesis of loratadine, the formation of azeotropic mixtures n-hexane and TBA, which are challenging to separate through conventional distillation, is inevitable. This study utilizes the COSMO-RS model to identify suitable ionic liquids (ILs) for the separation of the n-hexane - TBA azeotropic system. Based on solvent capacity and selectivity, 1-ethyl-3-methylimidazolium trifluoroacetate ([EMIM][TFA]), 1-butyl-3-methylimidazolium trifluoroacetate ([BMIM][TFA]), and 1-hexyl-3-methylimidazolium trifluoroacetate ([HMIM][TFA]) were selected as extractants. The liquid–liquid equilibrium (LLE) data for the n-hexane - TBA - ILs ternary system were measured at 303.15 K and atmospheric pressure. Distribution coefficients and selectivity were calculated to evaluate the performance of the extractants, with the NRTL model used to correlate the experimental LLE data. The consistency of the NRTL model parameters was corroborated through topological analysis associated with the Gibbs tangent principle. Quantum chemical calculations, including interaction energy, ESP analysis, IGMH analysis, and QTAIM topological analysis, were performed to explore the separation mechanism at the molecular level. The results indicated that the interaction energies between the ILs and TBA were higher than those between the ILs and n-hexane, indicating a stronger attraction of ILs to TBA. Consequently, the ILs effectively separated TBA from the n-hexane - TBA azeotropic system, with extraction capacities ranked as [EMIM][TFA] &gt; [BMIM][TFA] &gt; [HMIM][TFA]. The quantum chemical calculations successfully explained the experimental results, aligning with COSMO-RS model predictions and confirming their reliability. IGMH and QTAIM topological analyses systematically explored the types and strengths of interactions, revealing that hydrogen bonds are predominant between the ILs and TBA, with additional contributions from van der Waals forces. Furthermore, the hydrogen bond strengths between TBA and the anions and cations of the ILs are classified as strong and moderate, respectively. This work provides valuable insights into the separation of azeotropic systems using ILs, elucidating the underlying mechanisms behind this process.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126455"},"PeriodicalIF":5.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655160","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":"A new semi-empirical correlation for the evaluation of the dynamic viscosity of nanofluids","authors":"Gianluca Coccia,&nbsp;Feliciano Falcone","doi":"10.1016/j.molliq.2024.126456","DOIUrl":"10.1016/j.molliq.2024.126456","url":null,"abstract":"<div><div>Thanks to their excellent heat transfer coefficient, nanofluids can be considered as ideal heat transfer fluids for a large number of relevant engineering and scientific applications. Precise assessments of their thermophysical properties are thus essential for reliable calculations. In this work, a new semi-empirical scaled correlation based on 8 parameters (volume fraction, temperature, base fluid critical temperature, base fluid density, base fluid critical density, nanoparticle diameter, base fluid molar mass, nanoparticle density) is introduced to evaluate the dynamic viscosity of nanofluids. The correlation is regressed and evaluated using a dynamic viscosity dataset for 32 nanofluids, including a total of 737 experimental points: 10 nanofluids have water as base fluid (Ag, Al₂O₃, Al₂O₃/CuO, C, CuO, diamond, Fe/Si, MWCNT, ND-Ni, TiO₂), 6 nanofluids have ethylene glycol (Ag, Al2O3, CeO₂, Co₃O₄, SiC, TiO₂/CuO), 11 nanofluids comprise different mixtures of water and ethylene glycol (Al₂O₃, MWCNT/WO₃, CB, fGnP, G/Dp, G/Dr, nD87, nD97, TiO₂), 1 nanofluid has propylene glycol (SiC) and 4 nanofluids comprise different mixtures of water and propylene glycol (TiB₂, TiB₂/B₄C, fGnP). The dynamic viscosity dataset was derived from experimental measurements documented in the scientific literature and conducted with samples that were prepared using consistent and reliable methods. The study evaluates the dynamic viscosity of nanofluids using 14 literature equations to verify their accuracy against the proposed correlation. Results show that the correlation has an average absolute relative deviation of 8.16%, which is significantly lower than that of the literature equations. A 4-fold cross-validation also shows that the correlation is resilient and accurate with different regression datasets.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126456"},"PeriodicalIF":5.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655149","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":"New insight into molecular interactions of surface-active ionic liquid (SAIL) with some biomolecules: Experimental and computational approaches","authors":"Ravinder Sharma ,&nbsp;Pamita Awasthi ,&nbsp;Neetika Kumari ,&nbsp;Manu Vatsal ,&nbsp;Arti Sharma ,&nbsp;Ritu ,&nbsp;Indra Bahadur ,&nbsp;Mwadham M. Kabanda ,&nbsp;Faruq Mohammad","doi":"10.1016/j.molliq.2024.126457","DOIUrl":"10.1016/j.molliq.2024.126457","url":null,"abstract":"<div><div>Understanding the influence of ionic liquids (ILs) on the solubility of biomolecules in aqueous solutions is crucial for designing and optimizing novel biotechnological processes. However, the molecular-level mechanisms underlying this influence remain inconclusive and not fully elucidated. To contribute toward the understanding of molecular interactions between amino acids and ionic liquid in aqueous media, measurements of the densities and speeds of sound for L-serine and glycyl-L-serine in (0.00, 0.005, 0.01, 0.03, and 0.05) mol·kg⁻¹ aqueous solutions of 1-octyl-3-methylimidazolium bromide were conducted at T = (288.15, 298.15, 308.15, and 318.15) K. From experimental data various thermodynamics paramours such as apparent molar volume (<em>V_ϕ</em>), the partial molar volume (<span><math><msubsup><mi>V</mi><mi>ϕ</mi><mn>0</mn></msubsup></math></span>), standard partial molar volumes of transfer (<span><math><mrow><mi>Δ</mi><msubsup><mi>V</mi><mi>ϕ</mi><mn>0</mn></msubsup></mrow></math></span>) partial molar isentropic compression (<em>K_ϕ,s</em>) and partial molar isentropic compression of transfer (<span><math><mrow><mi>Δ</mi><msubsup><mi>K</mi><mrow><mi>ϕ</mi><mo>,</mo><mi>S</mi></mrow><mn>0</mn></msubsup></mrow></math></span>) have been examined. Along with experiment results, computational tools were also utilized for a deeper understanding of the molecular changes. From density functional theory (DFT), the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated and utilized to obtain molecular descriptors such as ionization energy (I), electron affinity (<em>A</em>), hardness (<em>η</em>), softness (<em>S</em>), chemical potential (<em>μ</em>), and electronegativity (<em>χ</em>). Thermochemical properties, including change in enthalpy (<strong><em>Δ</em></strong><em>H</em>), and change in Gibbs free energy (<strong><em>Δ</em></strong><em>G</em>), were predicted. Molecular docking studies were used to analysis the molecular interaction of ionic liquid with I-Motif structure and structural changes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126457"},"PeriodicalIF":5.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653028","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":"Probing host guest inclusion complex and its applications by biophysical approach subsequently optimized by molecular docking","authors":"Biswajit Ghosh ,&nbsp;Niloy Roy ,&nbsp;Debadrita Roy ,&nbsp;Shreya Chakraborty ,&nbsp;Archita Paul ,&nbsp;Subhajit Debnath ,&nbsp;Pranish Bomzan ,&nbsp;Vikas Kumar Dakua ,&nbsp;Ashutosh Dutta ,&nbsp;Biswajit Datta ,&nbsp;Biswajit Sinha ,&nbsp;Mahendra Nath Roy","doi":"10.1016/j.molliq.2024.126464","DOIUrl":"10.1016/j.molliq.2024.126464","url":null,"abstract":"<div><div>Herein, we explored the construction of a supramolecular encapsulated complex between Nile blue (NB) and p-sulfonatothiacalix[4]arene (TSC4X). The developed inclusion complex (NB-TSC4X) was established by fluorescence spectroscopy, TGA, FTIR, ¹H NMR, and Docking studies. Benesi-Hildebrand calculation showed a linear plot that indicated a 1:1 stoichiometric ratio having a fairly high stability constant of 2720 M⁻¹ in the solution phase. Docking analysis helps us to find out the optimized structure of the inclusion complex. Finally, the binding interaction of the inclusion complex with bovine serum albumin (BSA) was evaluated. In brief, this work uncloses a new strategy to enhance the performance of fluorescent dye.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126464"},"PeriodicalIF":5.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652598","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":"The synergetic collecting effect of N-oleoyl sarcosine (N-OSS) and dodecylamine (DDA) on the selective flotation of spodumene from albite","authors":"Hui Shao ,&nbsp;Bingqiao Yang ,&nbsp;Huihua Luo ,&nbsp;Ruiqi Ge ,&nbsp;Jie Wu","doi":"10.1016/j.molliq.2024.126466","DOIUrl":"10.1016/j.molliq.2024.126466","url":null,"abstract":"<div><div>In this study, N-OSS combined with DDA was examined as an novel collector. The collecting performances and their synergetic interaction mechanisms were investigated comprehensively. The micro-flotation results illustrated N-OSS/DDA exhibited excellent selectivity on separation without pre-activation. Contact angle tests revealed N-OSS/DDA could selectively enhance the hydrophobicity of spodumene, whereas, they barely affected that of albite. FTIR, SEM-EDS and Zeta potential revealed N-OSS/DDA might co-adsorb on spodumene surface rather than that of albite. XPS analysis and DFT calculations inferred the O₁ 2p orbitals of -COO- within N-OSS could bond with Al 3s orbitals and the -NH₃⁺ groups of DDA adsorbed onto spodumene surface via hydrogen bonding and electrostatic attraction. Meanwhile, the hydrogen bonding between N-OSS and DDA promoted the co-adsorption on spodumene surface. While N-OSS/DDA weakly adsorbed on albite surface through physical adsorption. N-OSS/DDA exhibited outstanding floatability, which maybe a good substitute for conventional collectors in future.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126466"},"PeriodicalIF":5.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655099","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":"Tension ring-functionalized bicyclic ammonium ionic liquids as hypergolic fuels with superior energy density","authors":"Tianhao Xie ,&nbsp;Yuan Yao ,&nbsp;Xiaofang Yang ,&nbsp;Long Liu ,&nbsp;Peihao Dou ,&nbsp;Yanqiang Zhang","doi":"10.1016/j.molliq.2024.126445","DOIUrl":"10.1016/j.molliq.2024.126445","url":null,"abstract":"<div><div>Hypergolic ionic liquids are a new type of liquid propellants, and the energy density is critical to propulsion performance. We propose to combine cage structures with tensile rings to design and synthesize new ionic liquid molecules. Cycloalkane-substituted 1-aza-bicyclo[2.2.2]octane and 1,4-diazabicyclo[2.2.2]octane-like ionic liquids were synthesized using dicyanamide root as an anion, and their structure and properties were determined. The obtained ionic liquids possess higher energy density up to 1.87 kJ·mL⁻¹. The three-membered ring substituent can increase the energy density of ionic liquids by 79.8 % and reduce the ignition delay time by 52.5 % than that of straight-chain alkanes. This work provides an important basis for the design and synthesis of the new type of hypergolic ionic liquids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126445"},"PeriodicalIF":5.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655190","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}