458 citations · 3.1k across the 31 of their papers we have counts for
11 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…
Absence of superheating for ice Ih with a free surface : a new method of determining the melting point of different water models
Carlos Vega, Maria Martin-Conde, Andrzej Patrykiejew
Molecular dynamic simulations were performed for ice Ih with a free surface. The simulations were carried out at several temperatures and each run lasted more than 7ns. At high tem…
A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models
Carl McBride, Juan L. Aragones, Eva G. Noya +1
The melting point of ice Ih, as well as the temperature of maximum density (TMD) in the liquid phase, has been computed using the path integral Monte Carlo method. Two new models a…
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
Aleks Reinhardt, Jonathan P. K. Doye, Eva G. Noya +1
We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of…
The phase diagram of water from quantum simulations
Carl McBride, Eva G. Noya, Juan L. Aragones +2
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the…