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Related Concept Videos

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 Transitions01:21

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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 Transitions: Vaporization and Condensation02:39

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The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules...
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Solid–Solid Solutions01:24

Solid–Solid Solutions

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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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Path Between Thermodynamics States01:21

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Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
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Phase Transitions: Sublimation and Deposition02:33

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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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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
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Thermodynamic and kinetic solid-liquid interface properties from transition path sampling.

Daniel Şopu1, Jutta Rogal2, Ralf Drautz2

  • 1IFW Dresden, Institut für Komplexe Materialien, Helmholtzstr. 20, 01069 Dresden, Germany.

The Journal of Chemical Physics
|January 5, 2017
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Summary
This summary is machine-generated.

Transition path sampling simulations accurately determine solid-liquid interface energy and velocity. This robust method is effective for evaluating interface properties across various conditions and system sizes.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Chemical Engineering

Background:

  • Solidification is a critical phase transition in materials processing.
  • Accurate determination of solid-liquid interface properties is essential for understanding and controlling solidification.
  • Traditional methods can be limited by computational cost or applicability under specific conditions.

Purpose of the Study:

  • To determine key solidification quantities: solid-liquid interface energy and velocity.
  • To evaluate the applicability of transition path sampling (TPS) for these properties.
  • To assess the influence of system size on the accuracy of TPS results.

Main Methods:

  • Utilized transition path sampling (TPS) simulations.
  • Employed a Lennard-Jones system model.
  • Investigated a range of temperature and pressure conditions, including equilibrium and non-equilibrium states.

Main Results:

  • Successfully determined solid-liquid interface energy and velocity using TPS.
  • Demonstrated the method's applicability across diverse thermodynamic conditions.
  • Showed that small system sizes yield accurate interface property values.

Conclusions:

  • Transition path sampling is a viable and robust method for evaluating solid-liquid interface properties.
  • TPS offers an efficient alternative for calculating interface energy and velocity.
  • The findings support the use of TPS for materials solidification studies.