This is the fourth article of a series that describes parametrization force field for molecular simulation common ionic liquids within framework statistical mechanics. The was developed in spirit OPLS-AA model and thus oriented toward calculation equilibrium thermodynamic structural properties condensed (liquid) phase. ions modeled present paper are cations 1,2,3-trialkylimidazolium alkoxycarbonyl imidazolium families alkylsulfate alkylsulfonate anions. As previous publications, built...

A new comprehensive Molecular Dynamics study using large simulation boxes has been performed in order to complete and extend the structural analysis on mesoscopic segregation observed ionic liquids of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide homologous series, [CnC1im][Ntf2] (2 ≤ n 10). The includes discussion along whole family corresponding structure factors, S(q), low-q range (1.6 q/nm(-1) 20); confirmation periodicity polar network liquid its intermediate peak...

For the first time, two distinct trends are clearly evidenced for enthalpies and entropies of vaporization along [Cnmim][Ntf2] ILs series. The trend shifts observed Δ(l)(g)H(m)(o) Δ(l)(g)S(m)(o), which occur at [C6mim][Ntf2], related to structural modifications. thermodynamic results reported in present article constitute quantitative experimental evidence percolation phenomenon make a significant contribution better understanding relationship among cohesive energies, volatilities, liquid...

Ionic liquids are powerful catanionic hydrotropes with the cations and anions synergistically contributing to increase solubility of biomolecules in water.

In this article, the fifth of a series that describes parametrization force field for molecular simulation ionic liquids within framework statistical mechanics, we have modeled cations belonging to hydroxyethylimidazolium, dimethoxy-2-methylimidazolium, and fluoroalkylimidazolium families anions bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, fluoroalkylfluorophosphate families. The development field, created in spirit OPLS-AA model stepwise manner oriented toward calculation...

The present study analyses the large structural differences, first observed using X-ray diffraction, between 1-alkyl-3-methylimidazolium-based ionic liquids, [Cnmim][Ntf2] (n = 3, 6, 9), and their counterparts with ether-substituted alkyl side chains, [(C1OC1)(n/3)mim][Ntf2] 9). MD simulations-obtained a non-polarizable atomistic force-field to model liquids under discussion-demonstrate that suppression of nanostructured nature in ether chains is persistent along entire series it not due any...

The study of solid–fluid transitions in fluorinated ionic liquids using differential scanning calorimetry, rheology, and molecular modeling techniques is an essential step toward the understanding their dynamics thermodynamics development potential applications. Two were studied: 1-hexyl-3-methylimidazolium perfluorobutanesulfonate, HMIm(PFBu)SO3, tetrabutylammonium NB4(PFBu)SO3. experimental calorimetric rheological data analyzed taking into account possible mesoscale structure two liquids....

Ionic-liquid (IL) mixtures hold great promise, as they allow liquids with a wide range of properties to be formed by mixing two common components rather than synthesizing large array pure ILs different chemical structures. In addition, these can exhibit and structural organization that depend on their composition, which opens up new possibilities for the composition-dependent control IL particular applications. However, fundamental properties, structure, dynamics are currently poorly...

The conformational landscapes of two commonly used ionic liquid ions, the anion bis(trifluoromethanesulfonyl)amide (Ntf2) and cations N-propyl- N-butyl-N-methylpyrrolidinium, were investigated using data obtained from Raman spectroscopy, molecular dynamics, ab initio techniques. In case Ntf2, plotting three-dimensional potential energy surfaces (PES) corresponding dynamics (MD) simulations confirmed existence stable isomers (each existing as a pair enantiomers) evidenced nature flexible,...

The diverse dipole and quadrupole moments of benzene its 12 fluorinated derivatives are correlated to their solubility in the ionic liquid 1-ethyl-3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide. Albeit empirical, correlation was built taken into account molecular insights gained from ab initio calculations isolated aromatic solute molecules dynamics simulations all 13 plus solvent binary mixtures. This type molecular-assisted approach unveiled a simple between solutes solvent. It...

Molecular dynamics simulations were used to calculate the density and cohesive molar internal energy of seventeen different ionic liquids in liquid phase. The results correlated with previously reported experimental refraction data. link between dispersive component total fluid corresponding was established an unequivocal way. have shown that two components (dispersive electrostatic) exhibit strikingly trends ratios along families liquids, a notion may help explain their diverse behavior...

Abstract Density and viscosity data of the N‐alkyl‐ N , ‐dimethyl‐ ‐(2‐hydroxyethyl)ammonium bis(trifluoromethylsulfonyl)imide ionic liquids homologous series [N 1 n 2(OH) ][Ntf 2 ] with =1, 2, 3, 4 5 have been measured at atmospheric pressure in 283< T / K <373 temperature range corresponding isobaric thermal expansion coefficients calculated. This work studies effect increasing alkyl chain length cholinium‐based cation on density, related properties this family liquids. A volumetric...

Aiming at providing a comprehensive study of the influence cation symmetry and alkyl side chain length on surface tension organization ionic liquids (ILs), this work addresses experimental measurements two extended series ILs, namely R,R'-dialkylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C(n)C(n)im][NTf2]) R-alkyl-3-methylimidazolium ([C(n)C(1)im][NTf2]), their dependence with temperature (from 298 to 343 K). For both ILs decreases an increase in up aliphatic chains no longer than...

The structure and interactions of different (Li salt + glyme) mixtures, namely equimolar mixtures lithium bis(trifluoromethylsulfonyl)imide, nitrate or trifluoroacetate salts combined with either triglyme tetraglyme molecules, are probed using Molecular Dynamics simulations. factor functions, calculated from the MD trajectories, confirmed presence amounts lithium-glyme solvates in aforementioned systems. results corroborated by S(q) functions derived diffraction scattering data (HEXRD...

Ionic liquids as powerful hydrotropes for ibuprofen, where both cation and anion may contribute to the hydrotropic mechanism in a synergistic manner.

The design of ionic liquids has been focused on the cation–anion combinations but other more subtle approaches can be used. In this work effect branching cation alkyl chain (ILs) is evaluated. mutual solubilities with water and toxicities a series bis(trifluoromethylsulfonyl)-based ILs, combined imidazolium, pyridinium, pyrrolidinium, piperidinium cations linear or branched chains, are reported. solubility measurements were carried out in temperature range from (288.15 to 323.15) K. From...

A systematic molecular dynamics study using large simulation boxes has been performed in order to extend the analysis of mesoscopic segregation behavior observed ionic liquids 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide homologous series, [C(n)C(mim)][Ntf2] (2 ≤ n 10, 2 m n). The analyses include discussion structure factors, S(q), low-q range (1.6 q/nm(-1) 20); confirmation periodicity polar network liquid and its relation so-called intermediate peaks; characterization...

The conformational landscape of the bis(fluorosulfonyl)amide, [FSI]-, anion was analyzed using data obtained from Raman spectroscopy, molecular dynamics (MD), and ab initio studies. plotting three-dimensional potential energy surfaces corresponding MD simulation conformer-population histograms show existence two stable isomers, C2 (trans) C1 (cis) conformers, confirm nature as a flexible molecule capable interconversion between conformers in liquid state. In ionic liquids, [FSI]- coexist...

Despite many previous important contributions to the characterization of liquid−liquid phase behavior ionic liquids (ILs) plus water systems, a gap still exists as far effect isomers (of ILs) is concerned. Therefore, in this work, comprehensive study equilibria between and isomeric pyridinium-based has been performed. Atmospheric pressure mutual solubilities combined with common anion bis[(trifluoromethyl)sulfonyl]imide were experimentally determined (288.15 318.15) K. The main goal work...

Novel fluorinated ionic liquids composed of 1-alkyl-3-methylimidazolium cations and perfluoroalkylsulfonates or perfluoroalkylcarboxylates anions were investigated from thermodynamic, thermophysical simulation perspectives.

4,5-Dialkylated imidazolium lipid salts are a new class of analogues showing distinct biological activities. The potential effects the lipids on artificial membranes and corresponding membrane interactions was analyzed. Therefore, 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) employed to create an established monolayer model bilayer membrane. Mixed monolayers DPPC 4,5-dialkylimidazolium differing by their alkyl chain length (C7, C11, C15) were characterized surface pressure–area (π–A)...

Small-angle neutron scattering experiments, supported by molecular dynamics simulations, have been performed on a range of compositions the [C₂mim]_1−x[C₁₂mim]_x[Tf₂N] ionic liquid mixture system.

The bulk nanostructures of a prototypical 'good' solvate ionic liquid (SIL) and 'poor' SIL have been examined using neutron diffraction empirical potential structure refinement (EPSR) simulated fits. good formed by 1 : mixture lithium bis(trifluoromethylsulfonyl)imide (Li[TFSI]) in tetraglyme (G4), denoted [Li(G4)][TFSI], the poor from nitrate (Li[NO3]) G4, [Li(G4)][NO3], studied. In both SILs there are strong Lewis acid-base interactions between Li(+) ligating O atoms. However, atoms...