• Publications
  • Influence
A general purpose model for the condensed phases of water: TIP4P/2005.
  • J. Abascal, C. Vega
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 19 December 2005
A potential model intended to be a general purpose model for the condensed phases of water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point charges and oneExpand
A potential model for the study of ices and amorphous water: TIP4P/Ice.
The ability of several water models to predict the properties of ices is discussed. The emphasis is put on the results for the densities and the coexistence curves between the different ice forms. ItExpand
Simulating water with rigid non-polarizable models: a general perspective.
  • C. Vega, J. Abascal
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2 November 2011
Over the last forty years many computer simulations of water have been performed using rigid non-polarizable models. Since these models describe water interactions in an approximate way it is evidentExpand
What ice can teach us about water interactions: a critical comparison of the performance of different water models.
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analyzed. For that purpose the predictions for ten different properties of water are investigated, namely: 1.Expand
TOPICAL REVIEW: Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
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 methodology to compute the freeExpand
Homogeneous ice nucleation at moderate supercooling from molecular simulation.
Among all of the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology, or atmospheric science. In this work, we investigate homogeneous iceExpand
The shear viscosity of rigid water models.
In this work, the shear viscosity at ambient conditions of several water models (SPC/E, TIP4P, TIP5P, and TIP4P/2005) is evaluated using the Green-Kubo formalism. The performance of TIP4P/2005 isExpand
Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice.
The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered asExpand
A flexible model for water based on TIP4P/2005.
A new flexible water model, TIP4P/2005f, is developed. The idea was to add intramolecular degrees of freedom to the successful rigid model TIP4P/2005 in order to try to improve the predictions forExpand
The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface.
In this work we present an implementation for the calculation of the melting point of ice I(h) from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations of boxesExpand