Ion pair free energy surface as a probe of ionic liquid structure.

  title={Ion pair free energy surface as a probe of ionic liquid structure.},
  author={Kalil Bernardino and Kateryna Goloviznina and Margarida Costa Gomes and Ag{\'i}lio A. H. P{\'a}dua and Mauro Carlos Costa Ribeiro},
  journal={The Journal of chemical physics},
  volume={152 1},
Numerous combinations of cations and anions are possible for the production of ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to explain and even predict the properties of ionic liquids. However, quantum mechanical methods are usually restricted to either small clusters or short time scales so that parameterized force fields are required to study the bulk liquids. In this work, a method is… 

Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids.

By means of molecular dynamics simulations, the melting points of 1-ethyl-3-methyl-imidazolium hexafluorophosphate and 1-decyl- 3- methyl-IMidazlium hexAFluorophile were determined, and the effect of the molecular flexibility over the melting point was explicitly computed by restraining the rotation of dihedral angles in both the solid and the liquid phases.

Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

Themis is a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures using a discrete grid in the phase space.

Solvent Effect on the Regulation of Urea Hydrolysis Reactions by Copper Complexes

Abiotic allosterism is most commonly observed in hetero-bimetallic supramolecular complexes and less frequently in homo-bimetallic complexes. The use of hemilabile ligands with high synthetic



Influence of Electronic Polarization on the Structure of Ionic Liquids.

This work quantitatively illustrate how the liquid structure itself is directly modulated by electrostatic screening conditions, which fundamentally relaxes long-range ion structuring in asymmetric ionic liquids such as [BMIM+][BF4-].

A Transferable, Polarisable Force Field for Ionic Liquids.

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed, derived from the widely used CL&P fixed-charge force field, and validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity.

Comparing reduced partial charge models with polarizable simulations of ionic liquids.

  • C. Schröder
  • Physics, Chemistry
    Physical chemistry chemical physics : PCCP
  • 2012
In the present study several molecular dynamics simulations of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate are performed with different levels of polarization as well as with varying charge scaling factors: from the atomic point of view over the molecular level to collective properties determined by the complete sample.

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

This manuscript compares simulations using polarizable and nonpolarizable models for several classes of ionic systems, discussing the underlying physics that each approach includes or ignores, implications for implementation and computational efficiency, and the accuracy of properties predicted by these methods compared to experiments.

Modeling Ionic Liquids Using a Systematic All-Atom Force Field

A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were

Polarizability versus mobility: atomistic force field for ionic liquids.

  • V. Chaban
  • Chemistry, Physics
    Physical chemistry chemical physics : PCCP
  • 2011
The suggested technique is feasible to greatly improve quality of the already existing non-polarizable FFs for RTILs and shows that realistic ionic dynamics can be achieved by the uniform scaling of electrostatic charges on all interaction sites.

Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions

A set of force field parameters is proposed for the molecular simulation of ionic liquids containing the anions trifluoromethylsufate and bis(trifluoromethylsulfonyl)imide, also known as triflate and

A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids.

The AIMD-c charge was found to predict experimental results better than the other four sets of charges, indicating that fitting charges from crystal phase DFT calculations, instead of extensive sampling of the liquid phase configurations, is a simple and reliable way to derive atomic charges for condensed phase ionic liquid simulations.

Hydrogen bonds in imidazolium ionic liquids.

In this work, the structures of cations, anions, and cation-anion ion-pairs of 1,3-dialkylimidazolium based ionic liquids were optimized systematically at the B3LYP/6-31+G level of DFT theory, and their most stable geometries were obtained.

Ab Initio Force Fields for Imidazolium-Based Ionic Liquids.

We develop ab initio force fields for alkylimidazolium-based ionic liquids (ILs) that predict the density, heats of vaporization, diffusion, and conductivity that are in semiquantitative agreement