Ionic liquids as selectors for controlling the crystallization nucleation of hen egg white lysozyme

Ionic liquids (ILs) have biomaterial applications and are used for protein crystallization. The effect of two imidazolium-based ILs, 1-butyl-3-methylimidazolium chloride ([C₄mim]Cl) and 1,3-dimethylimidazolium iodide ([dmim]I), on the nucleation kinetics of lysozyme was investigated by determining the nucleation induction time, and nucleation parameters were evaluated. The values of interfacial tension calculated for solutions with added 30 g/L ILs [C₄mim]Cl and [dmim]I, and without added ILs were 99.03, 109.7, and 107.3 mJ/m², respectively. Compared with solutions without IL addition, the critical free energy change, size, and molecular number of critical nuclei decreased and the nucleation rate increased after the addition of [C₄mim]Cl. In contrast, the critical free energy change, size, and molecular number of critical nuclei increased and the nucleation rate decreased after the addition of [dmim]I. These new findings provide insights into controlling lysozyme crystallization separation, and present ILs as potentially useful additives for controlling the crystallization of macromolecules.     

Ab initio study of phenyl benzoate: structure,conformational analysis,dipole moment,IR and Raman vibrational spectra

The molecular structure (bond distances and angles), conformational properties, dipole moment and vibrational spectroscopic data (vibrational frequencies, IR and Raman intensities) of phenyl benzoate were calculated using Hartree–Fock (HF), density functional (DFT), and second order Møller–Plesset perturbation theory (MP2) with basis sets ranging from 6-31G* to 6-311++G**. The theoretical results are discussed mainly in terms of comparisons with available experimental data. For geometric data, good agreement between theory and experiment is obtained for the MP2, B3LYP and B3PW91 levels with basis sets including diffuse functions. The B3LYP/6-31+G* theory level estimates the shape of the experimental functions for phenyl torsion around the Ph–O and Ph–C bonds well, but reproduces the height of the rotational barriers poorly. The B3LYP/6-31+G* harmonic force constants were scaled by applying the scaled quantum mechanical force field (SQM) technique. The calculated vibrational spectra were interpreted and band assignments were reported. They are in excellent agreement with experimental IR and Raman spectra.Figure Calculated and experimental (GED) potential energy functions for torsional motion of phenyl benzoate relative to the minimum value. a The potential function for torsion about the O₃–C₄ bond. b The potential function for torsion about the C₂–C₁₀ bond.     

Molecular modelling of ionic liquids in the ordered mesoporous carbon CMK-5

We performed classical molecular dynamics simulations of the ionic liquids (ILs) [dmim⁺][Cl^?] and [emim⁺][NTf₂^?], confined in a model CMK-5 material, which consists of amorphous carbon nanopipes (ACNPs) arranged in a hexagonal array. We compare our findings against the behaviour of the same ILs inside an isolated ACNP (i.e. no IL adsorbed on the outer surface of the ACNP) and inside a model CMK-3 material (which is similar to CMK-5, but is formed by amorphous carbon nanorods). Our results indicate that the presence of IL adsorbed in the outer surface of an uncharged ACNP in CMK-5 affects the dynamics and the density of an IL adsorbed inside the ACNP and vice versa. ILs adsorbed outside the nanopipes in CMK-5 (i.e. with IL also adsorbed inside the nanopipes) have faster dynamics and remain closer to the carbon surfaces when compared to the same ILs adsorbed on CMK-3 materials. The trends are IL-specific: [dmim⁺][Cl^?] has slower dynamics when inside an isolated ACNP than when inside the ACNPs in CMK-5, but in contrast, [emim⁺][NTf₂^?] moves faster when it is inside an isolated ACNP than when it is inside the ACNPs in CMK-5 (i.e. with IL adsorbed outside the nanopipes).     

Effects of phosphonium-based ionic liquids on the lipase activity evaluated by experimental results and molecular docking

In this work, the effect of several phosphonium-based ionic liquids (ILs) on the activity of lipase from Burkholderia cepacia (BCL) was evaluated by experimental assays and molecular docking. ILs comprising different cations ([P₄₄₄₄]⁺, [P_444(14)]⁺, [P_666(14)]⁺) and anions (Cl⁻, Br⁻, [Deca]⁻, [Phosp]⁻, [NTf₂]⁻) were investigated to appraise the individual roles of IL ions on the BCL activity. From the activity assays, it was found that an increase in the cation alkyl chain length leads to a decrease on the BCL enzymatic activity. ILs with the anions [Phosp]⁻ and [NTf₂]⁻ increase the BCL activity, while the remaining [P_666(14)]-based ILs with the Cl⁻, Br⁻, and [Deca]⁻ anions display a negative effect on the BCL activity. The highest activity of BCL was identified with the IL [P_666(14)][NTf₂] (increase in the enzymatic activity of BCL by 61% at 0.055 mol·L⁻¹). According to the interactions determined by molecular docking, IL cations preferentially interact with the Leu17 residue (amino acid present in the BCL oxyanion hole). The anion [Deca]⁻ has a higher binding affinity compared to Cl⁻ and Br⁻, and mainly interacts by hydrogen-bonding with Ser87, an amino acid residue which constitutes the catalytic triad of BCL. The anions [Phosp]⁻ and [NTf₂]⁻ have high binding energies (−6.2 and −5.6 kcal·mol⁻¹, respectively) with BCL, and preferentially interact with the side chain amino acids of the enzyme and not with residues of the active site. Furthermore, FTIR analysis of the protein secondary structure show that ILs that lead to a decrease on the α-helix content result in a higher BCL activity, which may be derived from an easier access of the substrate to the BCL active site.     

New Insights to Self‐Aggregation in Ionic Liquid Electrolytes for High‐Energy Electrochemical Devices

Some cations of ionic liquids (ILs) of interest for high‐energy electrochemical storage devices, such as lithium batteries and supercapacitors, have a structure similar to that of surfactants. For such, it is very important to understand if these IL cations tend to aggregate like surfactants since this would affect the ion mobility and thus the ionic conductivity. The aggregation behaviour of ILs consisting of the bis(trifluoromethanesulfonyl)imide anion and different N‐alkyl‐N‐methyl‐pyrrolidinium cations, with the alkyl chain varied from C₃H₇ to C₈H₁₇, was extensively studied with NMR and Raman methods, also in the presence of Li⁺ cations. ²H NMR spin‐lattice and spin‐spin relaxation rates were analyzed by applying the “two step” model of surfactant dynamics. Here we show that, indeed, the cations in these ILs tend to form aggregates surrounded by the anions. The effect is even more pronounced in the presence of dissolved lithium cations.     

Peroxidase biocatalysis in water-soluble ionic liquids: activity,kinetic and thermal stability

Abstract

The activity and stability of commercial peroxidase was investigated in the presence of five 1-alkyl-3-methylimidazolium-based ionic liquids (ILs) with either bromide or chloride anions: [C_xmim][X]. The peroxidase activity and stability were better for the shorter alkyl chain lengths of the ILs and peroxidase was more stable in the presence of the bromide anion, rather than chloride. The thermal inactivation profile was studied from 45 to 60 °C in [C₄mim][Cl] and [C₄mim][Br]. The activation energy was also determined. Kinetic analysis of the enzyme in the presence of the [C₄mim][Br] or control (buffer solution) showed that the KM value increased 5-fold and Vm decreased 13-fold in the presence of the IL. The increase in KM indicates that this IL can reduce the binding affinity between substrate and enzyme.     

Ionic liquid‐based aqueous biphasic systems as a versatile tool for the recovery of antioxidant compounds

The comparative evaluation of distinct types of ionic liquid‐based aqueous biphasic systems (IL‐ABS) and more conventional polymer/salt‐based ABS to the extraction of two antioxidants, eugenol and propyl gallate, is focused. In a first approach, IL‐ABS composed of ILs and potassium citrate (C₆H₅K₃O₇/C₆H₈O₇) buffer at pH 7 were applied to the extraction of two antioxidants, enabling the assessment of the impact of IL cation core on the extraction. The second approach uses ABS composed of polyethylene glycol (PEG) and potassium phosphate (K₂HPO₄/KH₂PO₄) buffer at pH 7 with imidazolium‐based ILs as adjuvants. Their application to the extraction of the compounds allowed the investigation of the impact of the presence/absence of IL, the PEG molecular weight, and the alkyl side chain length of the imidazolium cation on the partition. It is possible to maximize the extractive performance of both antioxidants up to 100% using both types of IL‐ABS. The IL enhances the performance of ABS technology. The data puts in evidence the pivotal role of the appropriate selection of the ABS components and design to develop a successful extractive process, from both environmental and performance points of view. © 2014 American Institute of Chemical Engineers Biotechnol. Prog., 31:70–77, 2015     

Enzymatic synthesis of poly(ε-caprolactone) in monocationic and dicationic ionic liquids

Enzymatic polymerization can offer metal-free routes to polymer materials that could be used in biomedical applications. To take advantage of the unique properties of ionic liquids (ILs) for enzyme stability, monocationic ionic liquid (MIL) and dicationic ionic liquid (DIL) were used to promote the ring-opening polymerization of ε-caprolactone (ε-CL) using Candida antarctica lipase B as catalyst. Considering the molecular weight (M _n ) and reaction yield of the resulting polymer (PCL), high density and viscosity of ILs would be good, especially in the case of DIL. With the same total alkyl chain length, the density and viscosity of [C₄(C₆Im)₂][PF₆]₂ were higher than that of [C₁₂MIm][PF₆]. Using a lipase/CL/ILs ratio of 1:20:20 (by wt) for 48 h at 90 °C, the highest M _n and reaction yield of PCL were 26,200 g/mol and 62 % with [C₄(C₆Im)₂][PF₆]₂, while the M _n and reaction yield of PCL obtained in [C₁₂MIm][PF₆] were 11,700 g/mol and 37 %.     

Solvation free energies of nucleic acid bases in ionic liquids

The solvation free energies of five nucleic acid bases in [C_nbim]Br (where n = 2, 4, 6) ionic liquids (ILs) were computed using the Bennett acceptance ratio (BAR) method employing molecular dynamics simulations. The computed free energies using BAR were in agreement with other methods. The large and negative predicted free energies of the bases in ILs indicated that the bases were better solvated in the ILs rather than in water. Hydrogen bonding interactions between polar sites of the bases and ILs’ ions significantly contributed to the solvation mechanism.     

Efficient enantioselective reduction of 4′-methoxyacetophenone with immobilized Rhodotorula sp. AS2.2241 cells in a hydrophilic ionic liquid-containing co-solvent system

The biocatalytic enantioselective reduction of 4′-methoxyacetophenone to (S)-1-(4-methoxyphenyl)ethanol was successfully conducted in a hydrophilic IL-containing co-solvent system using immobilized Rhodotorula sp. AS2.2241 cells. Of all the tested ILs, the best results were observed with the novel IL 1-(2′-hydroxy)ethyl-3-methylimidazolium nitrate (C₂OHMIM·NO₃), which showed a good biocompatibility with the cells and increased the cell membrane permeability moderately, thus improving the efficiency of the bioreduction. To better understand the bioreduction, several crucial influential variables were also examined. The optimal C₂OHMIM·NO₃ content, buffer pH, reaction temperature and substrate concentration were 5.0% (v/v), 8.5, 25 °C and 12 mM, respectively. Under the optimized conditions, the initial reaction rate, the maximum yield and the product e.e. were 9.8 μmol/h g_cell, 98.3% and >99%, respectively, which are much better than the results previously reported. The established biocatalytic system has proven to be highly effective for the reduction of other aryl ketones. Also, the cells exhibited excellent operational stability in the presence of C₂OHMIM·NO₃. Moreover, the ILs can accumulate within the cells, suggesting that ILs are likely to interact with the related enzymes within the cells.     

Effect of ionic liquids activation on laccase from Trametes versicolor: Enzymatic stability and activity

The stability and activity of laccase from Trametes versicolor in two water‐soluble ionic liquids (ILs), namely 1‐butyl‐3‐methylimidazolium methyl sulfate, [bmim][MeSO₄] and 1,3‐dimethylimidazolium methyl sulfate, [mmim][MeSO₄], were investigated in this study. Thermal inactivation of laccase was characterized in the presence of these both ILs and as expected first‐order kinetics was followed. Inactivation rate constant (k), half‐life time (t_1/2), and energy of activation (Ea) were determined. Kinetics of 2,2′‐azino‐bis(3‐ethylbenzthiazoline‐6‐sulfonic acid) oxidation by laccase in the presence of these ILs was studied and Michaelis–Menten parameters were calculated. There is no enzymatic inactivation since the maximum reaction rate remained constant for IL concentrations up to 25%, and surprisingly, it was found that laccase was activated for concentrations of 35% of ILs, since the reaction rate increased 1.7 times.     

Synthesis of poly(ε-caprolactone) by an immobilized lipase coated with ionic liquids in a solvent-free condition

Polycaprolactone (PCL) was synthesized by ring-opening polymerization of ε-caprolactone through two different enzymatic processes. The lipase from Candida antarctica B, immobilized on macroporous acrylic acid beads, was employed either untreated or coated with small amounts of ionic liquids (ILs). Monocationic ionic liquids, [C _n MIm][NTf₂] (n = 2, 6, 12), as well as a dicationic ionic liquid, ([C₄(C₆Im)₂][NTf₂]₂), were used to coat the immobilized lipase and also as the reaction medium. In both methods, the polarity, anion of the ILs concentration and viscosity strongly influenced the reaction. Coating the immobilized enzyme with ILs improved catalytic activity and less ILs was required to produce PCL with a higher molecular weight and reaction yield. At 60 °C and ILs/Novozyme-435 coating ratio of 3:1 (w/w) for 48 h, the highest M _w and reaction yield of PCL were 35,600 g/mol and 62 % in the case of [C₁₂MIm][NTf₂], while the M _w and reaction yield of PCL was 20,300 g/mol and 54 % with [C₁₂MIm][NTf₂] and catalyzed by untreated lipase.     

α-Rhamnosidase and β-glucosidase expressed by naringinase immobilized on new ionic liquid sol-gel matrices: Activity and stability studies

Novel ionic liquid (IL) sol-gel materials development, for enzyme immobilization, was the goal of this work. The deglycosylation of natural glycosides were performed with α-l-rhamnosidase and β-d-glucosidase activities expressed by naringinase. To attain that goal ILs with different structures were incorporated in TMOS/Glycerol sol-gel matrices and used on naringinase immobilization.The most striking feature of ILs incorporation on TMOS/Glycerol matrices was the positive impact on the enzyme activity and stability, which were evaluated in fifty consecutive runs. The efficiency of α-rhamnosidase expressed by naringinase TMOS/Glycerol@ILs matrices increased with cation hydrophobicity as follows: [OMIM] > [BMIM] > [EMIM] > [C₂OHMIM] > [BIM] and [OMIM] ≈ [E₂-MPy] ? [E₃-MPy]. Regarding the imidazolium family, the hydrophobic nature of the cation resulted in higher α-rhamnosidase efficiencies: [BMIM]BF₄ ? [C₂OHMIM]BF₄ ? [BIM]BF₄. Small differences in the IL cation structure resulted in important differences in the enzyme activity and stability, namely [E₃-MPy] and [E₂-MPy] allowed an impressive difference in the α-rhamnosidase activity and stability of almost 150%. The hydrophobic nature of the anion influenced positively α-rhamnosidase activity and stability. In the BMIM series the more hydrophobic anions (PF₆⁻, BF₄⁻ and Tf₂N⁻) led to higher activities than TFA. SEM analysis showed that the matrices are shaped lens with a film structure which varies within the lens, depending on the presence and the nature of the IL.The kinetics parameters, using naringin and prunin as substrates, were evaluated with free and naringinase encapsulated, respectively on TMOS/Glycerol@[OMIM][Tf₂N] and TMOS/Glycerol@[C₂OHMIM][PF₆] and on TMOS/Glycerol. An improved stability and efficiency of α-l-rhamnosidase and β-glucosidase expressed by encapsulated naringinase on TMOS/Glycerol@[OMIM][Tf₂N] and TMOS/Glycerol@[C₂OHMIM][PF₆] were achieved. In addition to these advantageous, with ILs as sol-gel templates, environmental friendly processes can be implemented.     

Butanol recovery from aqueous solution into ionic liquids by liquid–liquid extraction

Biobutanol has currently attracted considerable attention as an alternative biofuel to the petroleum-derived fuel due to several advantages including high energy content, low water absorption and easy application to the existing gasoline infrastructure. However, its production has still faced many obstacles to overcome including lack of energy-efficient butanol separation process from fermentation broth. To solve this issue, the extraction behavior of butanol from aqueous media into a variety of imidazolium-based ionic liquids (ILs) was investigated by liquid–liquid extraction. To understand the effect of ILs properties, the solvent characteristics of ILs such as mutual solubility of feed solvent (water) and extraction solvent (IL), distribution coefficient of butanol between water and IL, selectivity, and extraction efficiency were correlated with hydrophobicity and polarity of ILs. The butanol distribution between ILs and water strongly depends on the hydrophobicity of anions of ILs followed by the hydrophobicity of cations of ILs. On the other hand, butanol extraction efficiency and selectivity depend on the polarity of ILs. Considering extraction efficiency and selectivity, [Tf₂N]-based ILs among the tested ILs showed to be the best extract solvent for the recovery of butanol from aqueous media. Among the studied ILs, [Omim][Tf₂N] showed the highest butanol distribution coefficient (1.939), selectivity (132) and extraction efficiency (74%) at 323.15 K, respectively.     

A Monte Carlo simulation study to predict the solubility of H2S in ionic liquids with 1-butyl-3-methylimidazolium ([C4mim+]) cation and tetrafluoroborate ([BF4−]), hexaflorophosphate ([PF6−]) and bis(trifluoromethanesulfonyl)amide ([Tf2N−]) anions

The solubilities of H₂S in ionic liquids, 1-butyl-3-methylimidazolium tetrafluoroborate ([C₄mim⁺][BF₄^?]), 1-butyl-3-methylimidazolium hexaflorophosphate ([C₄mim⁺][PF₆^?]) and -butyl-3-methylimidazolium tetrafluoroborate bis(trifluoromethanesulphonyl)amide ([C₄mim⁺][Tf₂N^?]) are predicted using isothermal–isobaric Gibbs ensemble Monte Carlo method (NPT-GEMC) at temperatures ranging from 333 to 453 K and pressure up to 20 bar. The low pressure points (up to 3 bar) of the absorption isotherms are fitted to a straight line to get a rough estimation of the Henry’s law constants. The van’t Hoff relationship is used to estimate the partial molar enthalpy of the absorption. The obtained results are in a good agreement with Jou and Mather [18], and Jalili et al. [13]. When comparing the solubility in ILs, it is found that H₂S solubility is highest for [C₄mim⁺][Tf₂N^?], followed by [C₄mim⁺][PF₆^?]. The lowest solubility is observed in [C₄mim⁺][BF₄^?]. The highest solubility in [C₄mim⁺][Tf₂N^?] is consistent with Jalili et al. [13]. However, their results indicate slightly higher solubility in [C₄mim⁺][BF₄^?] than in [C₄mim⁺][PF₆^?], and do not agree with the predictions. Upon absorption, the molar volumes of the mixtures decrease linearly, showing only small changes in volume. The effect of H₂S absorption on ILs is further studied by calculating the radial distribution functions between the ions. The results indicate that the solute molecules accommodate themselves in the cavities without significantly disturbing the ionic arrangement of the ions, similar to CO₂ absorption in ILs. The spatial distribution functions show similar spatial distribution for H₂S around cation in all of the studied ILs, whereas the distribution around anion depends on the shape and flexibility of the anion. The mechanism of H₂S absorption is studied by computing the van der Waals (VDW) and electrostatic (ELEC) energies. It is observed that the solubility of H₂S in the studied ILs is primarily controlled by VDW interaction. When comparing the interaction of H₂S with the ions, it is found that solute molecules interact with cations mainly due to VDW interaction. Both VDW and ELEC energies contribute in the interaction between H₂S and anions.     

Aqueous biphasic systems composed of ionic liquids and sodium carbonate as enhanced routes for the extraction of tetracycline

Aqueous biphasic systems (ABS) using ionic liquids (ILs) offer an alternative approach for the extraction, recovery, and purification of biomolecules through their partitioning between two aqueous liquid phases. In this work, the ability of a wide range of ILs to form ABS with aqueous solutions of Na₂CO₃ was evaluated. The ABS formed by IL + water + Na₂CO₃ were determined at 25°C, and the respective solubility curves, tie‐lines, and tie‐line lengths are reported. The studied ILs share the common chloride anion, allowing the IL cation core, the cation isomerism, the presence of functionalized groups, and alkyl side chain length effects to be evaluated. An increase in the cation side alkyl chain length leads to a higher ability for liquid–liquid demixing whereas different positional isomers and the presence of an allyl group have no major influence in the phase diagrams behavior. Quaternary phosphonium‐ and ammonium‐based fluids are more able to form an ABS when compared with imidazolium‐, pyridinium‐, pyrrolidinium‐, and piperidium‐based ILs. Moreover, the presence of an aromatic cation core has no major contribution to the formation of ABS when compared to the respective nonaromatic counterparts. Finally, to appraise on the systems applicability in downstream processing, selected systems were used for the partitioning of tetracyclines (neutral and salt forms) — a class of antibiotics produced by bacteria fermentation. Single‐step extraction efficiencies for the IL‐rich phase were always higher than 99% and confirm the great potential of ILs to be applied in the biotechnological field. © 2013 American Institute of Chemical Engineers Biotechnol. Prog., 29:645–654, 2013     

Mixtures of amino-acid based ionic liquids and water

New ionic liquids (ILs) involving increasing numbers of organic and inorganic ions are continuously being reported. We recently developed a new force field; in the present work, we applied that force field to investigate the structural properties of a few novel imidazolium-based ILs in aqueous mixtures via molecular dynamics (MD) simulations. Using cluster analysis, radial distribution functions, and spatial distribution functions, we argue that organic ions (imidazolium, deprotonated alanine, deprotonated methionine, deprotonated tryptophan) are well dispersed in aqueous media, irrespective of the IL content. Aqueous dispersions exhibit desirable properties for chemical engineering. The ILs exist as ion pairs in relatively dilute aqueous mixtures (10 mol%), while more concentrated mixtures feature a certain amount of larger ionic aggregates.

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Graphical abstract Hydration of amino acid based cations

     

A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide

Density functional calculations have been used to investigate the interactions of 1-(2-hydroxyethyl)-3-methylimidazolium ([C₂OHmim]⁺)-based ionic liquids (hydroxyl ILs) with water (H₂O), methanol (CH₃OH), and dimethyl sulfoxide (DMSO). It was found that the cosolvent molecules interact with the anion and cation of each ionic liquid through different atoms, i.e., H and O atoms, respectively. The interactions between the cosolvent molecules and 1-ethyl-3-methylimizolium ([C₂mim]⁺)-based ionic liquids (nonhydroxyl ILs) were also studied for comparison. In the cosolvent–[nonhydroxyl ILs] systems, a furcated H-bond was formed between the O atom of the cosolvent molecule and the C2-H and C6-H, while there were always H-bonds involving the OH group of the cation in the cosolvent–[hydroxyl ILs] systems. Introducing an OH group on the ethyl side of the imidazolium ring may change the order of solubility of the molecular liquids.     

Theoretical study on the interactions between methanol and imidazolium-based ionic liquids

To better understand the property of the binary systems composing of imidazolium salt, [emim]⁺Aˉ (A=Clˉ, Brˉ, BF₄ˉ, and PF₆ˉ) and methanol, we have investigated in detail the interactions of methanol molecule with anions Aˉ, cation [emim]⁺, and ion pair [emim]⁺Aˉ of several ionic liquids (ILs) based on 1-ethyl-3-methylimidazolium cation by performing density functional theory calculations. It is found that H-bonds are universally involved in these systems, which may play an important role for the miscibility of methanol with imidazolium-based ILs. The interaction mechanisms of methanol molecule with anion and cation are found to be different in nature: the former mainly involves LP_X-s_{O - H}^* \sigma_{{O - H}}^{*} interaction, while the latter relates with the decisive orbital overlap of the type of LP_O-s_{C - H}^* \sigma_{{C - H}}^{*} . Based on the present calculations, we have provided some reasonable interpretations for properties of the binary mixtures of ILs and alcohol and revealed valuable information for the interaction details between ILs and alcohols, which is expected to be useful for the design of more efficient ILs to form superior solvent system with alcohol.     

Study of thermodynamic properties of imidazolium-based ionic liquids and investigation of the alkyl chain length effect by molecular dynamics simulation

In this paper, structural and dynamical properties of five imidazolium-based ionic liquids (ILs) [amim]Br (a = methyl, ethyl, butyl, pentyl, hexyl) were studied by molecular dynamics simulations. United atom force field (UAFF) has been used for the representation of the interaction between ions. Good agreement with experimental data was obtained for the simulated density based on the UAFF. The calculated densities gradually decrease with an increase in the length of alkyl side chain, which is a result of weakening the electrostatic interaction between ions. The simulated heats of vaporisation are higher than that of non-ILs and decrease with an increase in temperature. Radial distribution function (RDF) was employed to analyse the local structure of ILs. Cation–anion RDFs show that the anions are well organised around the cation in two shells (0.41 and 0.6 nm). The velocity autocorrelation functions of the anion and cations show that the relaxation time increased with an increase in the length of the alkyl side chain. The diffusion coefficients of ions were calculated by mean square displacement of the centre of mass of the ions at 400 K. The calculated diffusion coefficients using UAFF agree well with other all atom force fields. Also diffusion coefficients decrease with an increase in the length of the alkyl side chain. The calculated transference numbers show that the cation contributes more than anion in the electrical current. The diffusion coefficients increase with temperature.