Related Experiment Video
Updated: May 3, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Using a combined theoretical and experimental approach to understand the structure and dynamics of imidazolium-based
Valentina Migliorati1, Andrea Zitolo, Paola D'Angelo
1Dipartimento di Chimica, Università di Roma "La Sapienza" , P.le A. Moro 5, 00185 Roma, Italy.
Abstract:
The structural and dynamic properties of 1-butyl-3-methylimidazolium bromide ([C4mim]Br)/water mixtures with different molar ratios have been investigated using classical molecular dynamics (MD) simulations, and the reliability of the results has been assessed by comparison with extended X-ray absorption fine structure experimental data. The analysis of the MD trajectories has highlighted the presence of a complex network of interactions among cations, anions, and water molecules, even if water molecules have been found to interact preferentially with the Br(-) anion. The existence of solvent-shared ion pairs has been detected in all of the investigated mixtures with one or more water molecules acting as a bridge between the cation and the anion, also when water is present in great excess ([C4mim]Br/water ratio of 1:200). The dynamic behavior of the systems has been characterized starting from the MD trajectories. Water molecules have been found to quicken the dynamics of the IL cations and anions, and acceleration involves all of the investigated motions.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
07:31Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
Published on: September 1, 2023
Related Concept Videos
Intermolecular Forces
Intermolecular Forces in Solutions
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
Aqueous Solutions and Heats of Hydration
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
Intermolecular Forces and Physical Properties
Ionic Association
Theory of Strong Electrolytes