124 citations · 406 across the 10 of their papers we have counts for
10 papers
Insight into the LiCO-KCO eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics
Dario Corradini, François-Xavier Coudert, Rodolphe Vuilleumier
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the LiCO-KCO (62:38 mol%) eutectic mixture. We present a…
Tuning the Electronic Structure of Anatase Through Fluorination
Dario Corradini, Damien Dambournet, Mathieu Salanne
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\…
Prediction of the thermophysical properties of molten salt fast reactor fuel from first-principles
A. E. Gheribi, D. Corradini, L. Dewan +4
Molten fluorides are known to show favorable thermophysical properties which make them good candidate coolants for nuclear fission reactors. Here we investigate the special case of…
Effect of dispersion interactions on the properties of LiF in condensed phases
Dario Corradini, Dario Marrocchelli, Paul A. Madden +1
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potenti…
Fragile to strong crossover coupled to liquid-liquid transition in hydrophobic solutions
D. Corradini, P. Gallo, S. V. Buldyrev +1
Using discrete molecular dynamics simulations we study the relation between the thermodynamic and diffusive behaviors of a primitive model of aqueous solutions of hydrophobic solut…
Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
D. Corradini, M. Rovere, P. Gallo
We consider and compare the structural properties of bulk TIP4P water and of a sodium chloride aqueous solution in TIP4P water with concentration c = 0.67 mol/kg, in the metastable…
Effect of hydrophobic solutes on the liquid-liquid critical point
Dario Corradini, Sergey V. Buldyrev, Paola Gallo +1
Jagla ramp particles, interacting through a ramp potential with two characteristic length scales, are known to show in their bulk phase thermodynamic and dynamic anomalies, similar…
A route to explain water anomalies from results on an aqueous solution of salt
D. Corradini, M. Rovere, P. Gallo
In this paper we investigate the possibility to detect the hypothesized liquid-liquid critical point of water in supercooled aqueous solutions of salts. Molecular dynamics computer…
Effect of concentration on the thermodynamics of sodium chloride aqueous solutions in the supercooled regime
D. Corradini, P. Gallo, M. Rovere
Molecular Dynamics simulations are performed on two sodium chloride solutions in TIP4P water with concentrations c=1.36 mol/kg and c=2.10 mol/kg upon supercooling. The isotherms an…
Thermodynamic behaviour and structural properties of an aqueous sodium chloride solution upon supercooling
D. Corradini, P. Gallo, M. Rovere
We present the results of a molecular dynamics simulation study of thermodynamic and structural properties upon supercooling of a low concentration sodium chloride solution in TIP4…