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Related Concept Videos

Two Components: Liquid–Liquid Systems01:27

Two Components: Liquid–Liquid Systems

A pressure-composition phase diagram explicitly describes the behavior of an ideal solution of two volatile liquids under varying pressures and compositions. A pressure-composition diagram has two main curves. The bubble point curve represents the plot of pressure versus liquid mole fraction. It indicates the pressure at which the first bubble of vapor forms from the liquid phase as the system pressure decreases.The dew point curve is the pressure versus vapor mole fraction. It indicates the...
Phase Diagrams02:39

Phase Diagrams

A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
States of Water01:23

States of Water

Water exists in any one of the three classical states: solid (ice), liquid (water), and gas (steam or water vapor). The state of water depends on i) the intermolecular forces that draw molecules together and ii) the kinetic energy that leads to movements that pull them apart.
Water freezes when the intermolecular forces are greater than the kinetic energy. Unlike most other substances, water is less dense in its solid state than in its liquid state. This is because each water molecule can form...
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
Phase Diagram01:19

Phase Diagram

The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
Phase Diagram01:24

Phase Diagram

A phase diagram is a graphical representation of the physical states of a substance under different conditions of temperature and pressure. It shows the boundaries between solid, liquid, and gas phases and the conditions at which these phases coexist in equilibrium. An area in a phase diagram represents a single phase, whereas lines or phase boundaries represent the equilibrium between two phases.In the phase diagram of water, the boundary line between the solid and liquid states illustrates...

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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
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Liquid-liquid transition in ST2 water.

Yang Liu1, Jeremy C Palmer, Athanassios Z Panagiotopoulos

  • 1Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of Chemical Physics
|December 13, 2012
PubMed
Summary

This study reveals a first-order phase transition between low-density liquid (LDL) and high-density liquid (HDL) water in the ST2 model at supercooled conditions. The transition is confirmed by free energy calculations and molecular dynamics simulations.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Water exhibits complex phase behavior, particularly in supercooled states.
  • Understanding the liquid-disordered phase transition is crucial for water science.
  • The ST2 model is a widely used model for simulating water's properties.

Purpose of the Study:

  • To calculate the free energy surface of the ST2 water model.
  • To investigate the phase transition between low-density liquid (LDL) and high-density liquid (HDL) water.
  • To explore the influence of density and bond-orientational order on water's phase behavior.

Main Methods:

  • Weighted histogram analysis method (WHAM) for free energy calculations.
  • Molecular dynamics simulations at deeply supercooled conditions (228.6 K, 2.2 kbar and 235 K, 2.2 kbar).
  • Ewald summation for calculating long-ranged Coulombic interactions.

Main Results:

  • A first-order phase transition between LDL (ρ ≈ 0.9 g/cc) and HDL (ρ ≈ 1.15 g/cc) was identified.
  • The LDL basin disappears at high pressure, and the HDL basin disappears at low pressure.
  • Simulations confirmed equilibrium sampling and demonstrated slow dynamics in the LDL phase.

Conclusions:

  • The ST2 model exhibits a first-order phase transition between LDL and HDL phases under supercooled conditions.
  • Pressure significantly influences the stability of LDL and HDL phases.
  • Proper simulation techniques, including boundary conditions, are essential for accurate water modeling.