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Solid–Solid Solutions01:24

Solid–Solid Solutions

The temperature-composition phase diagram of two solids, A and B, which are immiscible in the solid phase but form miscible liquids, shows that when the temperature is low, these two exist as separate, pure solids (A and B). As the temperature increases, they transition into a single-phase liquid solution where A and B coexist. Moving from point a1 to a2 in the phase diagram, the composition changes such that solid B begins to separate from the solution, enriching the remaining liquid with A.
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The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place, the Gibbs energy change must be...
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

Solid-solid and solid-fluid equilibria of the most popular models of methanol obtained by computer simulation.

D Gonzalez-Salgado1, A Dopazo-Paz, P Gomez-Alvarez

  • 1Universidad de Vigo, Departamento de Física Aplicada, As Lagoas s/n, 32004, Ourense, Spain. dgs@uvigo.es

The Journal of Physical Chemistry. B
|March 12, 2011
PubMed
Summary

Molecular simulations reveal popular methanol models offer similar, yet quantitatively inaccurate, predictions for solid-fluid equilibria. Improvements are needed for precise phase diagram representation.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding methanol's phase behavior is crucial for chemical processes.
  • Accurate prediction of solid-solid and solid-fluid equilibria is essential for materials design.

Purpose of the Study:

  • To evaluate the predictive capabilities of common methanol models (H1, OPLS, L2, L1) for phase equilibria.
  • To analyze the thermodynamic stability of methanol's solid phases (α, β, γ) and fluid phase.

Main Methods:

  • Utilized molecular simulation techniques.
  • Calculated solid-solid and solid-fluid equilibria for methanol.
  • Compared simulation results with experimental data.

Main Results:

  • All tested methanol models yielded similar results qualitatively.
  • α, γ, and fluid phases were predicted as stable within specific temperature/pressure ranges; β phase was consistently metastable.
  • Quantitative discrepancies were observed, with predicted melting points (214-223 K) and γ-phase stability pressures (above 12 × 10⁴ bar) differing significantly from experimental values (175.6 K and 3.5 × 10⁴ bar).
  • Predicted melting enthalpy was approximately 50% higher than experimental values.

Conclusions:

  • Current popular methanol models provide a reasonable qualitative prediction of the phase diagram but exhibit significant quantitative inaccuracies.
  • Improvements are necessary, potentially by reducing the predicted stability of the α phase relative to other phases.