336 citations · 2.3k across the 30 of their papers we have counts for
6 papers · 1 filter
Interfacial Free Energy as the Key to the Pressure-Induced Deceleration of Ice Nucleation
Jorge R. Espinosa, Alberto Zaragoza, Pablo Rosales-Peláez +4
The avoidance of water freezing is the holy grail in the cryopreservation of biological samples, food, and organs. Fast cooling rates are used to beat ice nucleation and avoid cell…
Homogeneous ice nucleation evaluated for several water models
J. R. Espinosa, E. Sanz, C. Valeriani +1
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following t…
Calculation of the melting point of alkali halides by means of computer simulations
J. L. Aragones, E. Sanz, C. Valeriani +1
In this manuscript we study the liquid-solid coexistence of NaCl-type alkali halides, described by interaction potentials such as Tosi-Fumi (TF), Smith-Dang (SD) and Joung-Cheatham…
Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
Carl McBride, Carlos Vega, Eduardo Sanz
Computer simulations of liquid phases require an initial configuration from which to begin. The preparation of such an initial configuration or `snapshot' often involves the meltin…
The range of meta stability of ice-water melting for two simple models of water
Carl McBride, Carlos Vega, Eduardo Sanz +2
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E mo…
Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins
C. Vega, E. Sanz, J. L. F. Abascal +1
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of th…