Determining the phase diagram of water from direct coexistence simulations: the phase diagram of the TIP4P/2005 model revisited.
Explore this paper's citation graph
Summary
It is shown that the coexistence line can be computed efficiently to a high precision when the IP method is combined with the Newton-Raphson method for finding roots.
- Type
- article
- Published
- 2013-03-21
- Cited by
- 141
- References
- 143
- Access
- Open access
- OpenAlex
- https://openalex.org/W2035588782
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:17512064
Keywords
Phase diagram, Thermodynamics, Ice Ih, Diagram, Work (physics)
References
- The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface.
- Crystal growth investigations of ice∕water interfaces from molecular dynamics simulations: Profile functions and average properties.
- Ice Ih-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions.
- What Is a Simple Liquid
- Communication: Universality of the melting curves for a wide range of interaction potentials.
- 2D Crystal Shapes, Droplet Condensation, and Exponential Slowing Down in Simulations of First-Order Phase Transitions
- Communication: thermodynamics of condensed matter with strong pressure-energy correlations.
- What ice can teach us about water interactions: a critical comparison of the performance of different water models.
- Determination of the solid-fluid coexistence of the n - 6 Lennard-Jones system from free energy calculations.
- The thickness of a liquid layer on the free surface of ice as obtained from computer simulation.
- Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture
- Annalen der Physik
- Simulations of H2O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice
- Comparison of simple potential functions for simulating liquid water
- Anisotropy in the crystal growth of hexagonal ice, I(h).
- The Ice/Water Interface: Density–Temperature Phase Diagram for the SPC/E Model of Liquid Water
- Constant pressure molecular dynamics for molecular systems
- Quantum contributions in the ice phases: the path to a new empirical model for water-TIP4PQ/2005.
- The structure and ordering of ices III and V
- Structure of water; A Monte Carlo calculation
Cited by
- Extensions of the interfacial pinning method and application to hard core systems.
- On the determination of phase boundaries via thermodynamic integration across coexistence regions.
- A simulation study of homogeneous ice nucleation in supercooled salty water.
- Isomorph invariance of the structure and dynamics of classical crystals
- Fluctuations and local ice structure in model supercooled water.
- Competition between ices Ih and Ic in homogeneous water freezing.
- Simplicity of condensed matter at its core: generic definition of a Roskilde-simple system.
- Explaining why simple liquids are quasi-universal
- Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton-graphite system.
- Fabrication and characterization of Fe-based amorphous coatings prepared by high-velocity arc spraying
- The effect of dispersion interactions on the properties of LiF in condensed phases
- Mapping coexistence lines via free-energy extrapolation: application to order-disorder phase transitions of hard-core mixtures.
- Crystal-liquid interfacial free energy via thermodynamic integration.
- Bubble nucleation in simple and molecular liquids via the largest spherical cavity method.
- Computing the crystal growth rate by the interface pinning method.
- Comparison of absolute free energy calculation methods for fluids and solids
- Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy.
- The Lennard-Jones melting line and isomorphism.
- A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters.
- The ensemble switch method and related approaches to obtain interfacial free energies between coexisting phases from simulations: a brief review
Related papers
- Stable and metastable phase equilibria in binary Mg-Gd system: A comprehensive understanding aided by CALPHAD modeling
- Temperature-pressure phase diagram of a D2O-D2 system at pressures to 1.8 kbar.
- Triple-point wetting and surface melting of oxygen films adsorbed on graphite.
- Phase transition and melting pressures of solid ethane
- Thermodynamic Analysis of Isotope Effects on Triple Points and/or Melting Temperatures
- Phase transitions and equilibrium hydrogen content of phases in the water–hydrogen system at pressures to 1.8 kbar
- Phase transitions in the water-hydrogen system at pressures up to 4.7 kbar.
- New Equations for the Sublimation Pressure and Melting Pressure of H2O Ice Ih
- Structure and fluctuations of the premelted liquid film of ice at the triple point