109 citations · 296 across the 16 of their papers we have counts for
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Structure and Dynamics of [PF][P] from Molecular Dynamics Simulations
Marcelo A. Carignano
Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF][P], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and lig…
Molecular kinetics of solid and liquid CHCl
Nirvana B. Caballero, Mariano Zuriaga, Marcelo A. Carignano +1
We present a detailed analysis of the molecular kinetics of CHCl in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determi…
Effective Attractive Range and Viscoelasticity of Colloidal Gels
P. H. S. Santos, O. H. Campanella, M. A. Carignano
We present a simulation study of colloidal particles having very short range attractions. In particular, we investigate the interplay between the effective attractive range and the…
On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
R. G. Pereyra, A. Bermudez di Lorenzo, D. C. Malaspina +1
We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We te…
The water supercooled regime as described by four common water models
David C. Malaspina, Aleida J. Bermudez di Lorenzo, Rodolfo G. Pereyra +2
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temp…
The Plastic and Liquid Phases of CClBr Studied by Molecular Dynamics Simulations
Nirvana Caballero, Mariano Zuriaga, Marcelo Carignano +1
We present a molecular dynamics study of the liquid and plastic crystalline phases of CClBr. We investigated the short-range orientational order using a recently developed clas…
Quantum Confinement and Negative Heat Capacity
Pablo Serra, Marcelo Carignano, Fahhad Alharbi +1
Thermodynamics dictates that the specific heat of a system is strictly non-negative. However, in finite classical systems there are well known theoretical and experimental cases wh…