Journal of Ionic Liquids最新文献_第10页

Experimental and theoretical heat capacity of mono- and dicationic long alkyl chain imidazolium-based ionic liquids 单离子和双离子长烷基咪唑基离子液体的实验和理论热容

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100048

Clarissa P. Frizzo , Jean C.B. Vieira , Dineli T.S. Ranathunga , Steven O. Nielsen , Marcos A. Villetti

{"title":"Experimental and theoretical heat capacity of mono- and dicationic long alkyl chain imidazolium-based ionic liquids","authors":"Clarissa P. Frizzo , Jean C.B. Vieira , Dineli T.S. Ranathunga , Steven O. Nielsen , Marcos A. Villetti","doi":"10.1016/j.jil.2022.100048","DOIUrl":"https://doi.org/10.1016/j.jil.2022.100048","url":null,"abstract":"<div><p>Here we present the heat capacity (C<em><sub>p</sub></em>) of a series of ten imidazolium based ionic liquids (ILs), mono- and dicationic, with chemical formula C<sub>n</sub>MIMBr (<em>n</em> = 2, 4, 6, 8, 10, 12, 14, and 16) and C<sub>n</sub>(MIM)<sub>2</sub>Br<sub>2</sub>, (<em>n</em> = 4 and 8), respectively. The heat capacity values of eight ILs were determined using modulated differential scanning calorimetry (MDSC) in the temperature range of (358.15 to 378.15) K and compared with the results obtained from theoretical models found in the literature and molecular modeling calculations. For this set of ILs the C<em><sub>p</sub></em> values were found to be in the range of (189.3 to 985.7) J mol<sup>−1</sup> K<sup>−1</sup>. A linear increase in heat capacity with temperature was observed for all ILs. The C<em><sub>p</sub></em> predicted by theoretical models and molecular modeling calculations showed reasonable agreement with the experimental C<em><sub>p</sub></em> values for the majority of the studied ILs. The heat capacity increased with the addition of methylene groups in the side and spacer chains for both mono- and dicationic ILs. Consistent with the literature, it is observed that the additional methylene groups have a larger effect on the heat capacity at higher temperature.</p></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"2 2","pages":"Article 100048"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2772422022000325/pdfft?md5=2f7d0e17eca715a1022c9668e3fef9ac&pid=1-s2.0-S2772422022000325-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72288222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions 离子液体的分子模拟:用于平衡描述的固定电荷力场的一般指南

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100043

Zhaoxi Sun , Zhihao Gong , Lei Zheng , Payam Kalhor , Zhe Huai , Zhirong Liu

{"title":"Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions","authors":"Zhaoxi Sun , Zhihao Gong , Lei Zheng , Payam Kalhor , Zhe Huai , Zhirong Liu","doi":"10.1016/j.jil.2022.100043","DOIUrl":"10.1016/j.jil.2022.100043","url":null,"abstract":"<div><p>It has been increasingly common to investigate dynamic and thermodynamic properties of green solvents at atomistic scales with molecular simulation. In this work, we present a detailed evaluation of the widely used fixed-charge regime, i.e., the combination of scaled RESP charges and GAFF derivatives. The benchmark set contains three ionic liquids formed by cations 1-butyl-3-methylimidazolium and 1-hexyl-3-methylimidazolium and anions bis(trifluoromethylsulfonyl)imide and PF6. For the charge scaling issue, two physical properties including the mass density and the solvation free energies of external agents in ionic liquids are selected as the criteria. Large-scale fast-growth solvation free energy simulations are performed to obtain the solvation thermodynamics, and the results are further combined with hydration data to form a water-ionic-liquids transfer dataset, which considers the partition of solutes between water and ionic liquids. It is observed that the density-derived charge scaling factor is always smaller than that derived from solvation/partition thermodynamics, which supports the use of a slightly larger scaling factor to obtain a balanced description of solute-solvent and solvent-solvent interactions. For the bonded-terms assessment, we refit the transferable GAFF2 derivatives with generalized force-matching in a molecule- and component-specific manner. The results suggest that the bond-stretching and angle-bending terms in GAFF derivatives are often problematic, while the torsional potential shows satisfactory reproduction of <em>ab initio</em> results. Finally, combining the extensive computational perspectives accumulated in our series works, general guidelines for molecular modelling of ionic liquids with fixed-charge force fields are summarized.</p></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"2 2","pages":"Article 100043"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2772422022000271/pdfft?md5=9bb6509dbf24cedc7242b931f3447f5e&pid=1-s2.0-S2772422022000271-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79019649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 13

An empirical correlation for predicting vapor pressure of ionic liquids 预测离子液体蒸气压的经验关系式

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100035

Mahboube Salehi Najafabadi, Ebrahim Nemati Lay

引用次数: 3

Molecular dynamics study of the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([C6C1im][FAP]): Force field development and the effect of [FAP]− isomer content on properties 离子液体1-正己基-3-甲基咪唑三(五氟乙基)三氟磷酸盐([C6C1im][FAP])的分子动力学研究:力场发展及[FAP] -异构体含量对性能的影响

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100040

Ning Wang, Yong Zhang, Edward J. Maginn

引用次数: 4

Recent advances in synthesis, properties and applications of pH, light-responsive and functionalized surface active ionic liquids pH、光响应和功能化表面活性离子液体的合成、性质及应用研究进展

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100046

Monika Jain , Omar El Seoud , Suresh Kumar Kailasa , Naved I. Malek

{"title":"Recent advances in synthesis, properties and applications of pH, light-responsive and functionalized surface active ionic liquids","authors":"Monika Jain , Omar El Seoud , Suresh Kumar Kailasa , Naved I. Malek","doi":"10.1016/j.jil.2022.100046","DOIUrl":"10.1016/j.jil.2022.100046","url":null,"abstract":"<div><p>Surface active ionic liquids (SAILs) with stimuli-responsive properties is among the class of Ionic liquids (ILs) that have tailor made structures and enormous application potential than the traditional surfactants. The impetus for studying the functionalized (pH and light responsive) SAILs is their dynamic properties added with enormous scope of potential applications, e.g., in decontamination, nanotechnology, polymer chemistry, and drug delivery to name a few. The progress in the field of SAILs rests on a clear understanding of the relationship between their molecular structure, functionality or stimuli responsive group involved within the head group, tail and within the anion and its solution properties at the air-solution interface. This review article constitutes the synthetic strategies adopted by different groups to design functionalized (pH and Light-responsive) SAILs and elaborates their physico-chemical properties including surface-active properties and their ability to form self-assembled structures that are relevant to applications. Out of the wide spectrum of applications, our interest is limited to the decontamination and drug delivery, and nanotechnology.</p></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"2 2","pages":"Article 100046"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2772422022000301/pdfft?md5=cab7ca1aea4c5162a9fdbb05233b11d2&pid=1-s2.0-S2772422022000301-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72949677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Improved thermophysical properties of Graphene Ionanofluid as heat transfer fluids for thermal applications 改进的石墨烯离子流体作为热应用的传热流体的热物理性质

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100038

Praveen Kanti , Alina Adriana Minea , K.V. Sharma , M. Revanasiddappa

{"title":"Improved thermophysical properties of Graphene Ionanofluid as heat transfer fluids for thermal applications","authors":"Praveen Kanti , Alina Adriana Minea , K.V. Sharma , M. Revanasiddappa","doi":"10.1016/j.jil.2022.100038","DOIUrl":"10.1016/j.jil.2022.100038","url":null,"abstract":"<div><p>In this study, Graphene Ionanofluid (INF) was prepared and investigated in the temperature range of 30–60 °C for stability, pH, density, specific heat, viscosity, thermal, and electrical conductivity. These new fluids are produced by dispersing the Graphene NPs in ionic liquid (IL) 1-ethyl-3-methylimidazolium chloride [EMiM]Cl in the concentration range of 0.05–0.5 wt.%. The obtained data is compared to the classical models available in the literature. The pH of the INFs lies in the range of 8.2–9.0. The results reveal that the density, electrical and thermal conductivity (TC) of INF improves with concentration. At the same time, the viscosity of INF decreases with concentration. The minimum enhancement in thermal conductivity at 30 °C is about 4.9% at a concentration of 0.05 wt.%. The most significant thermal conductivity enhancement is 27.6%, achieved at 60 °C with a concentration of 0.5% by weight. Specific heat, thermal and electrical conductivity of INF increases as temperature rises, whereas viscosity and density decrease. Furthermore, the prepared INF has a lower viscosity than the base fluid. The new correlations are formulated to determine the viscosity and thermal conductivity of INF in the studied temperature and concentration range with R<sup>2</sup> values of 0.98 and 0.96, respectively.</p></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"2 2","pages":"Article 100038"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2772422022000222/pdfft?md5=4e9b0be8beb4af553111c1f8a808f527&pid=1-s2.0-S2772422022000222-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89600523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 9

A comparative study of ionothermal treatment of rice straw using triflate and acetate-based ionic liquids 三氟酸盐与醋酸盐基离子液体对稻草离子热处理的比较研究

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100037

K.J. Jisha , Sunita Rajamani , Dharmendra Singh , Gyanendra Sharma , Ramesh L. Gardas

{"title":"A comparative study of ionothermal treatment of rice straw using triflate and acetate-based ionic liquids","authors":"K.J. Jisha , Sunita Rajamani , Dharmendra Singh , Gyanendra Sharma , Ramesh L. Gardas","doi":"10.1016/j.jil.2022.100037","DOIUrl":"https://doi.org/10.1016/j.jil.2022.100037","url":null,"abstract":"<div><p>Ionic liquids (ILs) have found applications in the pretreatment of waste lignocellulosic biomass by interacting with the carbohydrate molecules present in the biomass materials. Pretreatment is essential before biomass conversion into valuable chemicals, fuels, and many other value-added products. This comparative study mainly focused on the pretreatment ability of four ILs having acetate or triflate as a common anion with different cations. Among various studied ILs, diazabicyclo[5.4.0]undec-7-ene (DBU)-based acidic ionic liquid when used as a dual solvocatalyst showed significant structural modifications of the rice straw (RS) sample, through C<sub>6</sub>-O bond breakage assisted by the tertiary nitrogen in DBU cation. Structural modifications due to the pretreatment were confirmed through SEM, PXRD, and FTIR analysis. The elemental analysis confirmed that carbon content in original RS is reduced to 29% and 20% upon ionothermal treatment of RS with IL at 90 °C and 120 °C, respectively. Additionally, TGA indicated that further pyrolysis could be easier with the pretreated rice straw yielding biochar up to 9% thereby reducing wastes. Conversion of RS was found to be 60% which reduced marginally to 50% after three cycles of recycling the IL. The findings of this work provide the proof of concept that studied IL with high thermal stability and recyclability should act as a potential solvocatalyst in sustainable pretreatment and other biomass applications.</p></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"2 2","pages":"Article 100037"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2772422022000210/pdfft?md5=59a267ef9323628e6fe3f35ca305688e&pid=1-s2.0-S2772422022000210-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137419519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ionic liquid-mediated synthesis of metal nanostructures: Potential application in cancer diagnosis and therapy 离子液体介导的金属纳米结构合成:在癌症诊断和治疗中的潜在应用

Journal of Ionic Liquids Pub Date : 2022-12-01 DOI: 10.1016/j.jil.2022.100033

Mahnaz Hassanpour , Mohammad Hassan Shahavi , Golnaz Heidari , Arun Kumar , Mehrab Nodehi , Farnaz Dabbagh Moghaddam , Mahsa Mohammadi , Nasser Nikfarjam , Esmaeel Sharifi , Pooyan Makvandi , Hasan Karimi Male , Ehsan Nazarzadeh Zare

{"title":"Ionic liquid-mediated synthesis of metal nanostructures: Potential application in cancer diagnosis and therapy","authors":"Mahnaz Hassanpour , Mohammad Hassan Shahavi , Golnaz Heidari , Arun Kumar , Mehrab Nodehi , Farnaz Dabbagh Moghaddam , Mahsa Mohammadi , Nasser Nikfarjam , Esmaeel Sharifi , Pooyan Makvandi , Hasan Karimi Male , Ehsan Nazarzadeh Zare","doi":"10.1016/j.jil.2022.100033","DOIUrl":"10.1016/j.jil.2022.100033","url":null,"abstract":"<div><p>Ionic liquids have developed as a new class of low-temperature molten salts which are formed of weakly corresponding cations and anions. Efforts to extend the ionic liquids applications across different research arenas have grown in recent years with growths in understanding and tailoring their physical, chemical, and biological properties. The use of ionic liquids as a source/media for the synthesis and stabilization of metal nanostructures has gained more popularity recently owing to their ability to be personalized in varying sizes, and morphologies. The metal nanostructures synthesized in the presence of ionic liquids are employed in cancer diagnosis and therapy. The current review describes the different ionic liquids and their role in the synthesis of metal nanostructures for cancer diagnosis and therapy. In the end, the perspective and new directions for developing ionic liquid-mediated synthesis of metal nanostructures for cancer diagnostic and therapy are highlighted.</p></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"2 2","pages":"Article 100033"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2772422022000179/pdfft?md5=239acd38b80f43d7c67340759023a618&pid=1-s2.0-S2772422022000179-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85255936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7

Experimental and theoretical heat capacity of mono- and dicationic long alkyl chain imidazolium-based ionic liquids 单、双烷基长链咪唑基离子液体的实验和理论热容

Journal of Ionic Liquids Pub Date : 2022-10-01 DOI: 10.1016/j.jil.2022.100048

C. Frizzo, Jean C. B. Vieira, Dineli T. S. Ranathunga, S. Nielsen, M. Villetti

引用次数: 0

Thermophysical properties of 1-butyl-3-methylimidazolium octyl sulfate ionic liquid in aqueous and aqueous electrolyte solutions at different temperatures 不同温度下1-丁基-3-甲基咪唑硫酸辛酯离子液体在水溶液和水溶液电解质中的热物理性质

Journal of Ionic Liquids Pub Date : 2022-09-01 DOI: 10.1016/j.jil.2022.100047

A. Jain, Ankita S. Chandak, S. Zodape

引用次数: 2