285 citations · 2k across the 34 of their papers we have counts for
6 papers · 1 filter
Three-dimensional patchy lattice model for empty fluids
N. G. Almarza, J. M. Tavares, E. G. Noya +1
The phase diagram of a simple model with two patches of type A and ten patches of type B (2A10B) on the face centred cubic lattice has been calculated by simulations and theory. As…
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…
Competing ordered structures formed by particles with a regular tetrahedral patch decoration
G. Doppelbauer, E. G. Noya, E. Bianchi +1
We study the ordered equilibrium structures of patchy particles where the patches are located on the surface of the colloid such that they form a regular tetrahedron. Using optimiz…
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…
Self-assembly scenarios of patchy colloidal particles
G. Doppelbauer, E. G. Noya, E. Bianchi +1
The rapid progress in precisely designing the surface decoration of patchy colloidal particles offers a new, yet unexperienced freedom to create building entities for larger, more…