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Related Concept Videos

Phase Diagram01:24

Phase Diagram

225
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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Phase Diagram01:19

Phase Diagram

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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).
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Phase Diagrams02:39

Phase Diagrams

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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...
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Phase Diagrams of Ternary Systems01:28

Phase Diagrams of Ternary Systems

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Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
155
Thermodynamic Potentials01:26

Thermodynamic Potentials

1.7K
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

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Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
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Water Phase Diagram from a General-Purpose Atomic Cluster Expansion Potential.

Eslam Ibrahim1, Yury Lysogorskiy1, Ralf Drautz1

  • 1ICAMS, Ruhr Universität Bochum, Bochum 44780, Germany.

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Researchers mapped water's complex phase diagram using a novel Atomic Cluster Expansion (ACE) potential. This molecular modeling approach accurately reproduced ice polymorph stability across wide temperature and pressure ranges.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Physical chemistry

Background:

  • Water's phase diagram is a complex benchmark for molecular modeling.
  • Accurate prediction requires robust computational methods and potentials.

Purpose of the Study:

  • To compute water's phase diagram using a custom Atomic Cluster Expansion (ACE) potential.
  • To validate the ACE potential's accuracy against experimental data.

Main Methods:

  • Density-functional theory (DFT) calculations with revPBE-D3 functional.
  • Biased coexistence simulations using On-the-Fly Probability Enhanced Sampling (OPES).
  • Gibbs-Duhem integration for tracing coexistence lines.

Main Results:

  • Reconstructed the full phase diagram between 100-500 K and 0-4 GPa.
  • Accurately reproduced stability regions for ice polymorphs Ih, II, V, VI, and VII.
  • Identified metastable ice III and observed systematic shifts in coexistence lines compared to experiments.

Conclusions:

  • The general-purpose ACE potential effectively captures water's complex phase behavior.
  • Demonstrated the capability of the ACE potential for accurate molecular modeling of water.
  • Validated the computational approach for predicting phase diagrams across diverse thermodynamic conditions.