82 citations · 261 across the 11 of their papers we have counts for
11 papers
Charge delocalization and hyperpolarizability in ionic liquids
C. D. Rodriguez-Fernandez L. M. Varela, C. Schroder, E. Lopez Lago
In this work the role that charge delocalization plays in the non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for the non-linear process of…
Modeling the Temperature-Dependent Material Dispersion of Imidazolium-Based Ionic Liquids in the VIS-NIR
Y. Arosa, B. S. Algnamat, Rodriguez Fernandez C. D. +3
A thorough analysis of the refractive index of eleven 1-alkyl-3-methylimidazolium-based ionic liquids with three different anions, tetrafluoroborate bis(trifluoromethylsulfonyl)imi…
Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects
C. D. Rodriguez-Fernandez, E. Lopez Lago, C. Schroder +1
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculati…
A Differentiable Neural-Network Force Field for Ionic Liquids
Hadrián Montes-Campos, Jesús Carrete, Sebastian Bichelmaier +2
We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost.…
Two-dimensional pattern formation in ionic liquids confined between graphene walls
Hadrián Montes-Campos, José Manuel Otero-Mato, Trinidad Méndez-Morales +4
We perform molecular dynamics simulations of ionic liquids confined between graphene walls under a large variety of conditions (pure ionic liquids, mixtures with water and alcohols…
Molecular dynamics simulation of behaviour of water in nano-confined ionic liquid--water mixtures
Borja Docampo-Álvarez, Victor Gómez-González, Hadrián Montes-Campos +8
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecu…
Complex networks analysis in socioeconomic models
Luis M. Varela, Giulia Rotundo, Marcel Ausloos +1
This chapter aims at reviewing complex networks models and methods that were either developed for or applied to socioeconomic issues, and pertinent to the theme of New Economic Geo…
Surface roughness and thermal conductivity of semiconductor nanowires: going below the Casimir limit
Jesús Carrete, Luis Javier Gallego, Luis Miguel Varela +1
By explicitly considering surface roughness at the atomic level, we quantitatively show that the thermal conductivity of Si nanowires can be lower than Casimir's classical limit. H…
Reentrant phase behaviour for systems with competition between phase separation and self-assembly
Aleks Reinhardt, Alexander J. Williamson, Jonathan P. K. Doye +3
In patchy particle systems where there is competition between the self-assembly of finite clusters and liquid-vapour phase separation, reentrant phase behaviour is observed, with t…
Microcanonical equations for the Tsallis entropy
J. Carrete, L. M. Varela, L. J. Gallego
Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional…
Non-equilibrium nanothermodynamics
J. Carrete, L. M. Varela, L. J. Gallego
Entropy production for a system not in the thermodynamic limit is formulated using Hill's nanothermodynamics, in which a macroscopic ensemble of such systems is considered. Externa…