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Related Concept Videos

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

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Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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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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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,...
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Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
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FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria.

Ray Yang1,2, Junchi Chen1, Douglas Thibodeaux1

  • 1Department of Chemistry and Institute of Materials Science and Engineering, Washington University in St. Louis, St. Louis, Missouri 63130, United States.

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|October 20, 2025
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Summary
This summary is machine-generated.

FreeBird.jl is a new Julia platform for computational studies of phase equilibria. It offers a flexible framework for exploring interfacial thermodynamics across various system types and sampling methods.

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Area of Science:

  • Computational physics and chemistry
  • Materials science
  • Thermodynamics

Background:

  • Understanding phase equilibria at interfaces is crucial for many scientific and engineering disciplines.
  • Existing computational tools may lack the flexibility to handle diverse system types and advanced sampling methods.

Purpose of the Study:

  • To introduce FreeBird.jl, an extensible Julia-based platform for simulating phase equilibria at generic interfaces.
  • To provide a versatile framework accommodating both atomistic and coarse-grained models.

Main Methods:

  • The platform supports atomistic solid surfaces and coarse-grained lattice-gas models.
  • Energy evaluation uses classical interatomic potentials or lattice Hamiltonians.
  • Implemented sampling algorithms include nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, and exact enumeration.

Main Results:

  • FreeBird.jl integrates seamlessly with various system definitions, energy evaluators, and sampling schemes through Julia's type hierarchies.
  • The platform handles single- or multicomponent mixtures with definable geometries.
  • It is designed for flexibility, extensibility, and high performance.

Conclusions:

  • FreeBird.jl offers a powerful and adaptable framework for computational studies of interfacial phenomena.
  • The platform facilitates exploration of thermodynamics in diverse interfacial systems.
  • Its modular design promotes extensibility and integration of new methods.