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Toxicity of Selected Imidazolium-based Ionic Liquids on Caenorhabditis elegans: a Quantitative Structure-Activity Relationship Study 被引量:1
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作者 卢丽亚 张颖捷 +1 位作者 陈洁洁 童中华 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2017年第4期423-428,I0001,共7页
Due to the large number of ionic liquids (ILs) and their potential environmental risk, assessing the toxicity of ILs by ecotoxicological experiment only is insufficient. Quantitative structure- activity relationship... Due to the large number of ionic liquids (ILs) and their potential environmental risk, assessing the toxicity of ILs by ecotoxicological experiment only is insufficient. Quantitative structure- activity relationship (QSAR) has been proven to be a quick and effective method to estimate the viscosity, melting points, and even toxicity of ILs. In this work, the LC50 values of 30 imidazolium-based ILs were determined with Caenorhabditis elegans as a model animal. Four suitable molecular descriptors were selected on the basis of genetic function approximation algorithm to construct a QSAR model with an R^2 value of 0.938. The predicted lgLC50 in this work are in agreement with the experimental values, indicating that the model has good stability and predictive ability. Our study provides a valuable model to predict the potential toxicity of ILs with different sub-structures to the environment and human health. 展开更多
关键词 imidazolium-based ionic liquids Caenorhabditis elegans TOXICITY Quantitative structure-activity relationship
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Effects of imidazolium-based ionic liquids on the isobaric vapor–liquid equilibria of methanol+dimethyl carbonate azeotropic systems 被引量:4
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作者 Songsong Chen Li Dong +4 位作者 Junping Zhang Weiguo Cheng Feng Huo Qian Su Wei Hua 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2020年第3期766-776,共11页
The separation of methanol(MeOH)and dimethyl carbonate(DMC)is important but difficult due to the formation of an azeotropic mixture.In this work,isobaric vapor–liquid equilibrium(VLE)data for the ternary systems cont... The separation of methanol(MeOH)and dimethyl carbonate(DMC)is important but difficult due to the formation of an azeotropic mixture.In this work,isobaric vapor–liquid equilibrium(VLE)data for the ternary systems containing different imidazolium–based ionic liquids(ILs),i.e.MeOH+DMC+1-butyl-3-methy-limidazolium bis[(trifluoromethyl)sulfonyl]imide([Bmim][Tf2N]),MeOH+DMC+1-ethyl-3-methyl-imidazolium bis[(trifluoromethyl)sulfonyl]imide([Emim][Tf2N]),and MeOH+DMC+1-ethyl-3-methylimidazolium hexafluorophosphate([Emim][PF6])were measured at 101.3 kPa.The mole fraction of IL was varied from0.05 to 0.20.The experimental data were correlated with the NRTL and Wilson equations,respectively.The results show that imidazolium-based ILs were beneficial to improve the relative volatility of MeOH to DMC,and[Bmim][Tf2 N]showed a much more excellent performance on the activity coefficient of MeOH.The interaction energies of system components were calculated using Gaussian program,and the effects of cation and anion on the separation coefficient of the azeotropic system were discussed. 展开更多
关键词 Vapor liquid equilibria ionic liquid AZEOTROPE Separation Interaction energy
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Effect of methylimidazolium-based ionic liquids on vapor–liquid equilibrium behavior of tert-butyl alcohol + water azeotropic mixture at 101.3 kPa 被引量:5
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作者 Zhigang Zhang Qiang Zhang +2 位作者 Tao Zhang Qinqin Zhang Wenxiu Li 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2016年第3期365-372,共8页
Three ionic liquids(ILs),1-ethyl-3-methylimidazolium bromine([EMIM]Br),1-butyl-3-methylimidazolium bromine([BMIM]Br),and 1-hexyl-3-methylimidazolium bromine([HMIM]Br),were used as the solvent for separation of {tert-b... Three ionic liquids(ILs),1-ethyl-3-methylimidazolium bromine([EMIM]Br),1-butyl-3-methylimidazolium bromine([BMIM]Br),and 1-hexyl-3-methylimidazolium bromine([HMIM]Br),were used as the solvent for separation of {tert-butyl alcohol(TBA)+ water} azeotrope.Vapor–liquid equilibrium(VLE)data for {TBA + water + IL}ternary systems were measured at 101.3 k Pa.The results indicate that all the three ILs produce an obvious effect on the VLE behavior of {TBA + water} system and eliminate the azeotropy in the whole concentration range.[EMIM]Br is the best solvent for the separation of {TBA + water} system by extractive distillation among the three ILs.The experimental VLE data for the ternary systems are correlated with the NRTL model equation with good correlations.Explanations are given with activity coefficients of water and TBA,and the experimental VLE-temperature data for {TBA or water + IL} binary systems. 展开更多
关键词 AZEOTROPE ionic liquids Vapor-liquid equilibrium Relative volatility NRTL model
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Insight into the behavior at the hygroscopicity and interface of the hydrophobic imidazolium-based ionic liquids 被引量:3
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作者 Guohui Zhou Kun Jiang +1 位作者 Zhenlei Wang Xiaomin Liu 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2021年第3期42-55,共14页
How to completely remove the water from ionic liquids(ILs)is difficult for researchers because of the hygroscopicity of ILs.In order to study the hygroscopicity of ILs,two kinds of ILs,1-Butyl-3-methylimidazolium hexa... How to completely remove the water from ionic liquids(ILs)is difficult for researchers because of the hygroscopicity of ILs.In order to study the hygroscopicity of ILs,two kinds of ILs,1-Butyl-3-methylimidazolium hexafluorophosphate([Bmim][PF6])and 1-Butyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)([Bmim][NTf_(2)])were investigated by molecular dynamics simulations.Although[Bmim][PF6]and[Bmim][NTf_(2)]are hydrophobic,both of the ILs could absorb water molecules from the vapor.In this work,the process of absorbing water from the vapor phase was studied,and the water molecules could disperse into the IL.Aggregation was observed with increasing the water concentration.Although the absorbed water increases obviously,the amount of free water and small cluster in the ILs does not change significantly and always stays at a certain level.The amount of free water and small cluster in[Bmim][PF6]is more than that in[Bmim][NTf_(2)],which is consistent with their hydrophobicity.In addition,the liquid-vacuum and liquid–liquid interfaces of the ILs were simulated and analyzed in detail.The number density distribution and angle distribution indicated that[Bmim]+cations arrangement regularly at the IL-vacuum interface.The butyl chain point to the vacuum,while the imidazlium ring is close to the IL phase region and perpendicular to the interface.While at the IL-water interface,the cations and anions are disordered. 展开更多
关键词 ionic liquid Molecular simulation INTERFACE HYGROSCOPICITY Cluster
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Unraveling Passivation Mechanism of Imidazolium-Based Ionic Liquids on Inorganic Perovskite to Achieve Near-Record-Efficiency CsPbI_(2)Br Solar Cells 被引量:3
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作者 Jie Xu Jian Cui +12 位作者 Shaomin Yang Yu Han Xi Guo Yuhang Che Dongfang Xu Chenyang Duan Wenjing Zhao Kunpeng Guo Wanli Ma Baomin Xu Jianxi Yao Zhike Liu Shengzhong Liu 《Nano-Micro Letters》 SCIE EI CAS CSCD 2022年第1期152-166,共15页
The application of ionic liquids in perovskite has attracted wide-spread attention for its astounding performance improvement of perovskite solar cells(PSCs).However,the detailed mechanisms behind the improvement rema... The application of ionic liquids in perovskite has attracted wide-spread attention for its astounding performance improvement of perovskite solar cells(PSCs).However,the detailed mechanisms behind the improvement remain mysterious.Herein,a series of imidazolium-based ionic liquids(IILs)with different cations and anions is systematically investigated to elucidate the passivation mechanism of IILs on inorganic perovskites.It is found that IILs display the following advantages:(1)They form ionic bonds with Cs^(+)and Pb^(2+)cations on the surface and at the grain boundaries of perovskite films,which could effectively heal/reduce the Cs^(+)/I−vacancies and Pb-related defects;(2)They serve as a bridge between the perovskite and the hole-transport-layer for effective charge extraction and transfer;and(3)They increase the hydrophobicity of the perovskite surface to further improve the stability of the CsPbI_(2)Br PSCs.The combination of the above effects results in suppressed non-radiative recombination loss in CsPbI_(2)Br PSCs and an impressive power conversion efficiency of 17.02%.Additionally,the CsPbI_(2)Br PSCs with IILs surface modification exhibited improved ambient and light illumination stability.Our results provide guidance for an indepth understanding of the passivation mechanism of IILs in inorganic perovskites. 展开更多
关键词 ionic liquids Inorganic perovskite IMIDAZOLIUM PASSIVATION High efficiency
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Interaction of bovine serum albumi with two alkylimidazolium-based ionic liquids investigated by microcalorimetry and circular dichroism
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作者 Lan-Ying Zhu Guang-Qian Li Fu-Yin Zheng 《Journal of Biophysical Chemistry》 2011年第2期147-152,共6页
The interactions of bovine serum albumin (BSA) with two alkylimidazolium-based ionic liquids, 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim]BF4) and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim]PF6), ... The interactions of bovine serum albumin (BSA) with two alkylimidazolium-based ionic liquids, 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim]BF4) and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim]PF6), in buffer solutions at pH 7.0 were investigated by isothermal titration calorimetry (ITC) and circular dichroism (CD). CD spectra showed that the two ionic liquids changed the secondary structure of BSA. Data process was based on the supposition that there were several independent types of binding sites on each BSA molecule for the two ligand molecules. The results obtained by using this supposition combined with Langmuir adsorption model showed that there were two types of such binding sites. One was the high affinity binding site, and the other was the low affinity binding site. The binding constants, changes in enthalpy, entropy and Gibbs free energy for the two types of binding were obtained, which showed that the two types of binding were driven by a favorable entropy increase. Furthermore, for either the ionic liquids, the number of the high affinity binding sites is much smaller than that of the low affinity ones. These results were interpreted with the molecular structure of BSA and the different substituent groups on imidazole ring of the two ionic liquid molecules. 展开更多
关键词 Isothermal TITRATION Calorimetry Circular DICHROISM Spectra Alkylimidazolium-based ionic liquids Bovine Serum Albumin
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Imidazolium-Based Ionic Liquids as an Anticorrosive Agent for Completion Fluid Design 被引量:3
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作者 Sugirtha Velusamy Sivabalan Sakthivel +1 位作者 Lakshman Neelakantan Jitendra S.Sangwai 《Journal of Earth Science》 SCIE CAS CSCD 2017年第5期949-961,共13页
Most of the onshore and offshore oil and gas reservoirs are facing operational challenges due to high temperature and high salinity, thus requiring advanced techniques for realizing the ex- pected oil recovery with th... Most of the onshore and offshore oil and gas reservoirs are facing operational challenges due to high temperature and high salinity, thus requiring advanced techniques for realizing the ex- pected oil recovery with the use of specially designed chemicals. During oil and gas well development, completion fluids, which are solids-free liquids, are used to complete an oil or gas well. Completion flu- ids consisting of brines are primarily used for oil and gas well stabilization and are corrosive in nature. There is a need to develop additives to be added with completion fluids to address the corrosive nature. The present investigation involved the usage of two imidazolium ionic liquids (ILs) as corrosion inhibi- tors for mild steel in various completion brine (CaCI2, HCOOCs and ZnBr2) fluids. The study was per- formed using various techniques, such as, potentiodynamic polarization, weight loss measurements and exposure studies. All the above techniques showed promising results which indicated that the ILs as corrosion inhibitors used were of the mixed-type following both physisorption and chemisorption over the mild steel surface. Among the two inhibitors studied here, l-octyl-3-methyl imidazolium chlo- ride ([OMIM]^+[CI]^-) with longer alkyl chain exhibited better inhibition efficiency and much lesser cor- rosion rate than 1-butyl-3-methyl imidazolium chloride ([BMIM]^+[Ci]^-) with a shorter alkyl chain. The results obtained from various methodologies indicate that ionic liquids can be explored to develop anti-corrosive completion fluids suitable for oil and gas reservoirs. 展开更多
关键词 completion fluid corrosion electrochemical ionic liquid inhibition mild steel.
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The physicochemical properties of some imidazolium-based ionic liquids and their binary mixtures 被引量:6
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作者 NING Hui HOU MinQiang +3 位作者 MEI QingQing LIU YuanHui YANG DeZhong HAN BuXing 《Science China Chemistry》 SCIE EI CAS 2012年第8期1509-1518,共10页
The density, viscosity and conductivity of ionic liquids (ILs), 1-octyl-3-methylimidazolium tetrafluoroborate ([omim][BF4]), 1-octyl-3-methylimidazolium chloride ([omim][C1]), 1-hexyl-3-methylimidazolium tetrafl... The density, viscosity and conductivity of ionic liquids (ILs), 1-octyl-3-methylimidazolium tetrafluoroborate ([omim][BF4]), 1-octyl-3-methylimidazolium chloride ([omim][C1]), 1-hexyl-3-methylimidazolium tetrafluoroborate ([hmim] BF4]), 1-hexyl- 3-methylimidazolium chloride ([hmim][C1]), 1-hexyl-3-methylimidazolium hexafluorophosphate ([hmim][PF6]), and the [omim][BF4] + [omim][Cl], [hmim][BF4] + [hmim][C1], and [hmim][PF6] + [hmim][C1] binary mixtures were studied at dif- ferent temperatures. It was demonstrated that the densities of both the neat ILs and their mixtures varied linearly with temper- ature. The density sensitivity of a binary mixture is between those of the two components. The excess molar volumes (l/e) of [hmim][BF4] + [hmim][C1] and [hmim][PF6] + [hmim][C1] mixtures are positive in the whole composition range. For [omim][BF4] + [omim][C1], the VE is also positive in the [omirn][C1]-rich region, but is negative in the [omim][BF4]-rich re- gion. The viscosity or conductivity of a mixture is in the intermediate of those of the two neat ILs. For all the neat ILs and the binary mixtures studied, the order of conductivity is opposite to that of the viscosity. The Vogel-Tammann-Fulcher (VTF) equations can be used to fit the viscosity and conductivity of all the neat ILs and the binary mixtures. The neat ILs and their mixtures obey the Fractional Walden Rule very well, and the values of the Walden slopes are all smaller than unit, indicating obvious ion associations in the neat ILs and the binary mixtures. 展开更多
关键词 ionic liquids density viscosity CONDUCTIVITY Walden rule
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Novel Designed PEG-Dicationic Imidazolium-Based Ionic Liquids as Effective Plasticizers for Sustainable Polylactide 被引量:2
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作者 Huijie Zuo Xiangjian Chen +4 位作者 Yingli Ding Liang Cui Baomin Fan Li Pan Kunyu Zhang 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2021年第8期2234-2240,共7页
A series of novel polyethylene glycol-dicationic imidazolium-based ionic liquids(mPEG-ILs)were synthesized by facile quaternization reaction from various elaborately designed di-imidazoles and PEG,which were then stud... A series of novel polyethylene glycol-dicationic imidazolium-based ionic liquids(mPEG-ILs)were synthesized by facile quaternization reaction from various elaborately designed di-imidazoles and PEG,which were then studied as green plasticizers for sustainable polylactide(PLA)material. 展开更多
关键词 ionic liquids Plasticizers POLYLACTIDE Chain structure Hydrogen bonds
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Engineering of hollow polymeric nanosphere-supported imidazolium-based ionic liquids with enhanced antimicrobial activities 被引量:1
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作者 Yu Zhang Shuwei Li +10 位作者 Yixin Xu Xinyun Shi Mingxin Zhang Yingning Huang Ying Liang Yaqiong Chen Wanli Ji Jung Rae Kim Wenliang Song Deng-Guang Yu Il Kim 《Nano Research》 SCIE EI CSCD 2022年第6期5556-5568,共13页
The design of stable,efficient and processable bactericidal materials represents a significant challenge for combating multidrugresistant bacteria in a variety of engineering fields.Herein,we report a facile strategy ... The design of stable,efficient and processable bactericidal materials represents a significant challenge for combating multidrugresistant bacteria in a variety of engineering fields.Herein,we report a facile strategy for the preparation of hollow polymeric nanosphere(HPN)-supported imidazolium-based ionic liquids(denoted as HPN-ILs)with superior antimicrobial activities.HPNILs were tailored by moderate Friedel−Crafts polymerization followed by the sequential covalent bonding of imidazole and bromoalkene.The resultant HPN-ILs have uniform hollow spherical morphology,an adequate surface area,and excellent physicochemical stability.Furthermore,they are highly active against both Gram-positive and Gram-negative bacteria and exhibit typical time/dosage-dependent antibacterial activities.The rational combination of porous HPNs and antibacterial ILs to generate an all-in-one entity may open new avenues for the design and fabrication of efficient bacteriostatic agents.Moreover,HPN-ILs have good biocompatibility and can also be loaded onto diverse matrices,and thus could extend their practical bactericidal application in the potential biomedical-active field. 展开更多
关键词 antibacterial materials bioactive materials hollow nanospheres ionic liquids porous polymers
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Measurement of activity coefficients at infinite dilution for hydrocarbons in imidazolium-based ionic liquids and QSPR model 被引量:1
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作者 ZHU Jiqin YU Yanmei +1 位作者 CHEN Jian FEI Weiyang 《Frontiers of Chemical Science and Engineering》 SCIE EI CSCD 2007年第2期190-194,共5页
The separations of olefin/paraffin,aromatic/aliphatic hydrocarbons or olefin isomers using ionic liquids instead of volatile solvents have interested many researchers.Activity coefficientsγ∞at infinite dilution of a... The separations of olefin/paraffin,aromatic/aliphatic hydrocarbons or olefin isomers using ionic liquids instead of volatile solvents have interested many researchers.Activity coefficientsγ∞at infinite dilution of a solute in ionic liquid are generally used in the selection of solvents for extraction or extractive distillation.In fact,the measurement ofγ∞by gas-liquid chromatography is a speedy and cost-saving method.Activity coefficients at infinite dilution of hydrocarbon solutes,such as alkanes,hexenes,alkylben-zenes,styrene,in 1-allyl-3-methylimidazolium tetrafluorobo-rate([AMIM][BF4])and 1-butyl-3-methyl imidazolium hexafluorophosphate([BMIM][PF6]),1-isobutenyl-3-methylimidazolium tetrafluoroborate([MPMIM][BF4])and[MPMIM][BF4]-AgBF4 have been determined by gas-liquid chromatography using ionic liquids as stationary phase.The measurements were carried out at different temperatures from 298 to 318 K.The separating effects of these ionic liquids for alkanes/hexane,aliphatic hydrocarbons/benzene and hexene isomers have been discussed.The hydrophobic parameter,dipole element,frontier molecular orbital energy gap and hydration energy of these hydrocarbons were calculated with the PM3 semi-empirical quantum chemistry method.The quantitative relations among the computed structure para-meters and activity coefficients at infinite dilution were also developed.The experimental activity coefficient data are consistent with the correlated and predicted results using QSPR models. 展开更多
关键词 ionic liquids activity coefficient at infinite dilution QSPR model
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Pulse radiolysis studies of functionally substituted imidazolium-based ionic liquids 被引量:3
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作者 FU HaiYing XING ZhaoGuo +1 位作者 CAO XiYan WU GuoZhong 《Chinese Science Bulletin》 SCIE CAS 2012年第21期2752-2758,共7页
The reactions of imidazolium-based ionic liquids having different substituent groups on the ring with hydrated electrons (eaq-),hydroxyl radicals (·OH),and sulfate anion radicals (SO4·-) were investigated us... The reactions of imidazolium-based ionic liquids having different substituent groups on the ring with hydrated electrons (eaq-),hydroxyl radicals (·OH),and sulfate anion radicals (SO4·-) were investigated using nanosecond pulse radiolysis techniques.The spectra of these ionic liquids on reaction with eaq-all exhibited a similar peak at about 320 nm,and a typical peak for eaq-in aqueous ionic liquid solutions.The reaction rate constants for 1,3-disubstituted imidazolium-based ionic liquid hexafluorophosphates (BMIPF 6) with eaq-were deduced to be 10 10 L mol-1s-1,however the values were lower for trisubstituted ionic liquids.For example,the rate constant for 1-butyl-2,3-dimethylimidazolium tetrafluoroborate (BMMIBF 4) was 5.5×10 9 L mol-1s-1.Imidazolium-based ionic liquids reacted with hydroxyl radicals via adducts to produce a mixture of isomeric OH adducts,and the pk a value of the OH adducts was deduced to be 8.4±0.4 for 1-butyl-3-methylimdazolium tetrafluoroborate (BMIBF 4).Moreover,imidazolium cations were also oxidized by SO4·-to produce bivalent cation radicals,which exhibit a peak at 320 nm,and these rate constants are of the same order of magnitude,i.e.,10 9 L mol-1s-1,except that for 1-(2-hydroxyethyl)-3-methylimdazolium tetrafluoroborate with SO4·-(k=2.8×10 8 L mol-1 s-1).Theoretical calculations were carried out to estimate the structures of the products of reduction by eaq- and the results were related to the experimental data. 展开更多
关键词 脉冲辐解技术 离子液体 咪唑基 取代基 反应速率常数 阳离子自由基 羟基自由基 阴离子自由基
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Imidazolium-based ionic liquids as additives to preserve the Enhanced Green Fluorescent Protein fluorescent activity 被引量:1
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作者 Nathalia V.Veríssimo Carolina F.Saponi +2 位作者 Timothy M.Ryan Tamar L.Greaves Jorge F.B.Pereira 《Green Chemical Engineering》 2021年第4期412-422,共11页
Fluorescent Proteins(FP)can be applied as biomarkers and biosensors in the industrial and medical fields,but their large-scale use,especially for new industrial applications,is limited due to their low stability.Hence... Fluorescent Proteins(FP)can be applied as biomarkers and biosensors in the industrial and medical fields,but their large-scale use,especially for new industrial applications,is limited due to their low stability.Hence,the discovery of additives capable of preserving the activity of FP at room temperature and under stress conditions can help to expand and facilitate their commercial use.With this goal,we evaluated the application of 1-alkyl-3-methylimidazolium chloride-based([C_(n)mim]Cl)ionic liquids(ILs)as additives to preserve the activity of Enhanced Green Fluorescent Protein(EGFP)at different storage times and under unfavorable conditions.All[C_(n)mim]Cl solutions(at 0.100 mol L^(-1))were able to preserve EGFP fluorescence for longer than the phosphatesaline buffer(PBS)and NaCl solutions,increasing its fluorescence manifestation from 1 to 3 months.[C_(n)mim]Cl with shorter to medium cationic alkyl chains were the most effective in preserving EGFP fluorescence.[C_(n)mim]Cl also protected EGFP activity in the presence of the surfactant SDS,the acid guanidine hydrochloride,and H_(2)O_(2).Therefore,[C_(n)mim]Cl can be added to aqueous solutions to preserve EGFP fluorescence activity at room temperature for longer storage times and to reduce the negative impact of denaturing agents on EGFP.Therefore,there is a massive potential for the application of ILs as additives to preserve FP in the long-term without refrigeration and under unfavorable conditions,and this is fundamental to enable expansion of FP in industrial and commercial applications. 展开更多
关键词 Green Fluorescent Protein Protein stability Fluorescence ionic liquids PRESERVATIVES
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Effects of anions and alkyl chain length of imidazolium-based ionic liquids at the Au(111)surface on interfacial structure:a first-principles study 被引量:1
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作者 Chunlei Wei Kun Jiang +1 位作者 Timing Fang Xiaomin Liu 《Green Chemical Engineering》 2021年第4期402-411,共10页
The interfacial structure and adsorption mechanism of imidazolium-based ionic liquids(ILs)on Au(111)surface were investigated via first-principles calculation.Electron density analysis and Bader charge analysis were u... The interfacial structure and adsorption mechanism of imidazolium-based ionic liquids(ILs)on Au(111)surface were investigated via first-principles calculation.Electron density analysis and Bader charge analysis were used to explore the electronic structure of Au(111)-ILs interface.Computations show that the alkyl chain length and anions play a significant role in designing Au(111)-ILs interfacial structure.On the one hand,the stability of interface and adsorption energy tend to be enhanced as the alkyl chain length increases.It attributes to the methylene group of alkyl chain which could easily anchor on the gold interface.On the other hand,the difference in anions makes the adsorption behavior quite different.The adsorption energy follows the order:[C_(n)mim][Br]>[C_(n)mim][Cl]>[Cnmim][TFSA]>[C_(n)mim][OAc]>[C_(n)mim][PF6]>[C_(n)mim][BF_(4)].The nonfluorinated ILs(containing Br,Cl,and O atoms of anions)always have a drastic charge transfer among gold-ILs interface.However,the larger van der Waals(vdWs)volumes of the fluorinated anions have a more diffused electron density which lead to the relatively weak interaction.To sum up,a detailed and systematic investigation of the variation of anions and alkyl chain length of ILs which will affect the interfacial structure is fully studied.The above study could be helpful to understand electrode-electrolyte microscopic interface and design of functional materials for energy storage. 展开更多
关键词 Au|ionic liquids interface Variation of anions Alkyl chain length First-principles simulation SUPERCAPACITOR
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Theoretical insights into NH3 absorption mechanisms with imidazolium-based protic ionic liquids
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作者 Wenhui Tu Shaojuan Zeng +3 位作者 Yinge Bai Xiaochun Zhang Haifeng Dong Xiangping Zhang 《Industrial Chemistry & Materials》 2023年第2期262-270,共9页
Ionic liquids(ILs)provide a promising way for efficient absorption and separation of ammonia(NH_(3))due to their extremely low vapor pressures and adjustable structures.However,the understanding of absorption mechanis... Ionic liquids(ILs)provide a promising way for efficient absorption and separation of ammonia(NH_(3))due to their extremely low vapor pressures and adjustable structures.However,the understanding of absorption mechanisms especially in terms of theoretical insights is still not very clear,which is crucial for designing targeted ILs.In this work,a universal method that integrates density functional theory and molecular dynamic simulations was proposed to study the mechanisms of NH_(3) absorption by protic ionic liquids(PILs).The results showed that the NH_(3) absorption performance of the imidazolium-based PILs([BIm][X],X=Tf_(2)N,SCN and NO_(3))is determined by not only the hydrogen bonding between the N atom in NH_(3) and the protic site(H–N_(3))on the cation but also the cation–anion interaction.With the increase in NH_(3) absorption capacity,the hydrogen bonding between[BIm][Tf_(2)N]and NH_(3) changed from orbital dominated to electrostatic dominated,so 3.0 mol NH_(3) per mol IL at 313.15 K and 0.10 MPa was further proved as a threshold for NH_(3) capacity of[BIm][Tf_(2)N]by the Gibbs free energy results,which agrees well with the experimental results.Furthermore,the anions of[BIm][X]could also compete with NH_(3) for interaction with H-N_(3) of the cation,which weakens the interaction between the cation and NH_(3) and then decreases the NH_(3) absorption ability of PILs.This study provides further understanding on NH_(3) absorption mechanisms with ILs,which will guide the design of novel functionalized ILs for NH_(3) separation and recovery. 展开更多
关键词 Protic ionic liquids NH3 absorption Interaction mechanisms Simulation calculations.
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Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile
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作者 XU Jian-Qiang MA Zhao-Peng +2 位作者 CHENG Si LIU Zhi-Cong ZHU Guang-Lai 《原子与分子物理学报》 CAS 北大核心 2025年第4期27-32,共6页
The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo... The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently. 展开更多
关键词 Pyridinium ionic liquids Thermodynamic properties Molecular dynamics simulation Radial distribution functions
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Revealing the role and working mechanism of confined ionic liquids in solid polymer composite electrolytes
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作者 Haiman Hu Jiajia Li +3 位作者 Yue Wu Wenhao Fang Haitao Zhang Xiaoyan Ji 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第12期110-119,共10页
The confined ionic liquid(IL) in solid polymer composite electrolytes(SCPEs) can improve the performance of lithium metal batteries. However, the impact/role and working mechanism of confined IL in SCPEs remain ambigu... The confined ionic liquid(IL) in solid polymer composite electrolytes(SCPEs) can improve the performance of lithium metal batteries. However, the impact/role and working mechanism of confined IL in SCPEs remain ambiguous. Herein, IL was immobilized on SiO_(2)(SiO_(2)@IL-C) and then used to prepare the confined SCPEs together with LiTFSI and PEO to study the impacts of confined-IL on the properties and performance of electrolytes and reveal the Li+transport mechanism. The results show that, compared to the IL-unconfined SCPE, the IL-confined ones exhibit better performance of electrolytes and cells, such as higher ionic conductivity, higher t+Li, and wider electrochemical windows, as well as more stable cycle performance, due to the increased dissociation degree of lithium salt and enlarged polymer amorphousness. The finite-element/molecular-dynamics simulations suggest that the IL confined on the SiO_(2) provided an additional Li+transport pathway(Li+→ SiO_(2)@IL-C) that can accelerate ion transfer and alleviate lithium dendrites, leading to ultrastable stripping/plating cycling over 1900 h for the Li/SCPEs/Li symmetric cells. This study demonstrates that IL-confinement is an effective strategy for the intelligent approach of high-performance lithium metal batteries. 展开更多
关键词 ionic liquid CONFINEMENT ionic transport pathway Lithium-ion transport kinetics Lithium metal batteries
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Electrorefining of aluminum in urea-imidazole chloride-aluminum chloride ionic liquids
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作者 JIANG Yan-ying LIU Ai-min +4 位作者 TANG Zi-rui LU Xiao-qing LIU Feng-guo HU Xian-wei SHI Zhong-ning 《Journal of Central South University》 SCIE EI CAS CSCD 2024年第9期3079-3089,共11页
The electrochemical behavior of Al(Ⅲ)in urea-1-butyl-3-methylimidazolium chloride-aluminum chloride(urea-BMIC-AlCl_(3))ionic liquids,and the effect of potential and temperature on the characterization of cathode prod... The electrochemical behavior of Al(Ⅲ)in urea-1-butyl-3-methylimidazolium chloride-aluminum chloride(urea-BMIC-AlCl_(3))ionic liquids,and the effect of potential and temperature on the characterization of cathode products,current efficiency and energy consumption of aluminum electrorefining have been investigated.Cyclic voltammetry showed that the electrochemical reduction of Al(Ⅲ)was a one-step three-electron-transfer irreversible reaction,and the electrochemical reaction was controlled by diffusion.The diffusion coefficient of Al(Ⅲ)in urea-BMIC-AlCl_(3)ionic liquids at 313 K was 1.94×10^(−7)cm^(2)/s.The 7075 aluminum alloy was used as an anode for electrorefining,and the cathode products were analyzed by XRD,SEM and EDS.The results from XRD analysis indicated that the main phase of the cathode products was aluminum.The results from SEM and EDS characterization revealed that the cathode product obtained by electrorefining−1.2 V(vs.Al)was dense and uniform,and the mass fraction of aluminum decreased from 99.61%to 99.10%as the experimental temperature increased from 313 K to 333 K.In this work,the optimum experimental conditions were−1.2 V(vs.Al)and 313 K.At this time,the cathode current efficiency was 97.80%,while the energy consumption was 3.72 kW·h/kg. 展开更多
关键词 ionic liquids ELECTROREFINING ALUMINUM cyclic voltammetry
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Highly selective extraction of aromatics from aliphatics by using metal chloride-based ionic liquids
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作者 Hui Yu Xiaojia Wu +4 位作者 Chuanqi Geng Xinyu Li Chencan Du Zhiyong Zhou Zhongqi Ren 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第1期222-229,共8页
The separation of aromatics from aliphatics is essential for achieving maximum exploitation of oil resources in the petrochemical industry.In this study,a series of metal chloride-based ionic liquids were prepared and... The separation of aromatics from aliphatics is essential for achieving maximum exploitation of oil resources in the petrochemical industry.In this study,a series of metal chloride-based ionic liquids were prepared and their performances in the separation of 1,2,3,4-tetrahydronaphthalene(tetralin)/dodecane and tetralin/decalin systems were studied.Among these ionic liquids,1-ethyl-3-methylimidazolium tetrachloroferrate([EMIM][FeCl_(4)])with the highest selectivity was used as the extractant.Density functional theory calculations showed that[EMIM][FeCl_(4)]interacted more strongly with tetralin than with dodecane and decalin.Energy decomposition analysis of[EMIM][FeCl_(4)]-tetralin indicated that electrostatics and dispersion played essential roles,and induction cannot be neglected.The van der Waals forces was a main effect in[EMIM][FeCl_(4)]-tetralin by independent gradient model analysis.The tetralin distribution coefficient and selectivity were 0.8 and 110,respectively,with 10%(mol)tetralin in the initial tetralin/dodecane system,and 0.67 and 19.5,respectively,with 10%(mol)tetralin in the initial tetralin/decalin system.The selectivity increased with decreasing alkyl chain length of the extractant.The influence of the extraction temperature,extractant dosage,and initial concentrations of the system components on the separation performance were studied.Recycling experiments showed that the regenerated[EMIM][FeCl_(4)]could be used repeatedly. 展开更多
关键词 ionic liquid Aromatic hydrocarbon Aliphatic hydrocarbon Extraction
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Impact of ethanol on the flotation efficiency of imidazolium ionic liquids as collectors:Insights from dynamic surface tension and solvation analysis
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作者 Qian Cheng Zerui Lei +1 位作者 Guangjun Mei Jianhua Chen 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2024年第12期2645-2656,共12页
To conduct extensive research on the application of ionic liquids as collectors in mineral flotation,ethanol(EtOH)was used as a solvent to dissolve hydrophobic ionic liquids(ILs)to simplify the reagent regime.Interest... To conduct extensive research on the application of ionic liquids as collectors in mineral flotation,ethanol(EtOH)was used as a solvent to dissolve hydrophobic ionic liquids(ILs)to simplify the reagent regime.Interesting phenomena were observed in which EtOH exerted different effects on the flotation efficiency of two ILs with similar structures.When EtOH was used to dissolve 1-dodecyl-3-methylimidazolium chloride(C12[mim]Cl)and as a collector for pure quartz flotation tests at a concentration of 1×10^(−5)mol·L^(−1),quartz recovery increased from 23.77%to 77.91%compared with ILs dissolved in water.However,quartz recovery of 1-dodecyl-3-methylim-idazolium hexafluorophosphate(C12[mim]PF6)decreased from 60.45%to 24.52%under the same conditions.The conditional experi-ments under 1×10^(−5)mol·L^(−1)ILs for EtOH concentration and under 2vol%EtOH for ILs concentration confirmed this difference.After being affected by EtOH,the mixed ore flotation tests of quartz and hematite showed a decrease in the hematite concentrate grade and re-covery for the C12[mim]Cl collector,whereas the hematite concentrate grade and recovery for the C12[mim]PF6 collector increased.On the basis of these differences and observations of flotation foam,two-phase bubble observation tests were carried out.The EtOH promoted the foam height of two ILs during aeration.It accelerated static froth defoaming after aeration stopped,and the foam of C12[mim]PF6 de-foaming especially quickly.In the discussion of flotation tests and foam observation,an attempt was made to explain the reasons and mechanisms behind the diverse phenomena using the dynamic surface tension effect and solvation effect results from EtOH.The solva-tion effect was verified through Fourier transform infrared(FT-IR),X-ray photoelectron spectroscopy(XPS),and Zeta potential tests.Al-though EtOH affects the adsorption of ILs on the ore surface during flotation negatively,it holds an positive value of inhibiting foam mer-ging during flotation aeration and accelerating the defoaming of static foam.And induce more robust secondary enrichment in the mixed ore flotation of the C12[mim]PF6 collector,facilitating effective mixed ore separation even under inhibitor-free conditions. 展开更多
关键词 ionic liquid ETHANOL flotation foam SOLVATION dynamic surface tension
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