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Related Concept Videos

Phase Diagrams02:39

Phase Diagrams

45.6K
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 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 Diagram01:24

Phase Diagram

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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 Transitions01:21

Phase Transitions

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A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...
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Phase Transitions02:31

Phase Transitions

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Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
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Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

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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...
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A Uniaxial Compression Experiment with CO2-Bearing Coal Using a Visualized and Constant-Volume Gas-Solid Coupling Test System
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A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures.

Jinjin Li1, Olaseni Sode, Gregory A Voth

  • 1Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.

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|October 23, 2013
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Summary
This summary is machine-generated.

This study introduces a new computational method to accurately predict the phase diagram of solid carbon dioxide. The method clarifies the transition pressure and explains Raman bands for carbon dioxide phases.

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Area of Science:

  • Solid-state physics
  • Computational chemistry
  • Materials science

Background:

  • The phase diagram of solid carbon dioxide is not fully understood, with varying reported transition pressures.
  • Experimental data for carbon dioxide phase transitions show significant discrepancies, especially regarding temperature dependence.
  • The vibrational Raman bands of the orthorhombic phase of carbon dioxide at high pressures remain unassigned.

Purpose of the Study:

  • To develop a general ab initio computational method for predicting the phase diagrams of molecular crystals.
  • To accurately determine the transition pressure between cubic and orthorhombic phases of solid carbon dioxide.
  • To assign and explain the vibrational Raman bands associated with carbon dioxide phases.

Main Methods:

  • Utilized a general ab initio computational approach to calculate Gibbs free energies.
  • Employed second-order Møller-Plesset perturbation theory (MP2) for accurate electronic structure calculations.
  • Computed and analyzed vibrational Raman spectra and structural parameters under pressure.

Main Results:

  • Predicted a transition pressure of 13 GPa at 0 K for carbon dioxide, with minimal temperature dependence, aligning with experimental observations.
  • Successfully reproduced and assigned the vibrational Raman bands of the orthorhombic carbon dioxide phase.
  • Quantitatively explained the pressure-dependent behavior of structural parameters and Raman band positions for both cubic and orthorhombic phases.

Conclusions:

  • The developed computational method provides a reliable tool for studying molecular crystal phase diagrams.
  • This work resolves ambiguities in the solid carbon dioxide phase diagram and vibrational spectra.
  • The findings offer a quantitative understanding of carbon dioxide's structural and spectroscopic properties under high pressure.