285 citations · 2k across the 34 of their papers we have counts for
8 papers · 1 filter
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…
Path integral Monte Carlo simulations for rigid rotors and their application to water
Eva G. Noya, Luis M. Sesé, Rafael Ramírez +3
In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this form…
Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
Carl McBride, Carlos Vega, Eva G. Noya +2
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for…
Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
Helena L. Pi, Juan L. Aragones, Carlos Vega +4
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish…