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Homogeneous Equilibria for Gaseous Reactions
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation:
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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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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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The effect of an inert salt on the solubility of a sparingly soluble salt is known as the salt effect. The degree of the salt effect varies with the ionic strength of the solution, which in turn depends on the activity of the species in the solution. The activity is expressed as the product of concentration and the activity coefficient of the species.
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A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
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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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Chemical and Region Equilibria with Heterogeneous Fluids Using Classical Density Functional Theory.

Igor P S Pereira1, Iuri S V Segtovich1, Marcelo Castier2,3

  • 1Programa de Engenharia Química, COPPE, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-909, Brazil.

The Journal of Physical Chemistry. B
|October 27, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces a new density functional theory method for adsorption in reactive systems. It determines adsorption isotherms and component distribution, showing how external potentials affect chemical reactions.

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Area of Science:

  • Physical Chemistry
  • Chemical Engineering
  • Materials Science

Background:

  • Classical density functional theory (DFT) is crucial for adsorption calculations.
  • DFT has not been previously applied to adsorption in reactive systems.

Purpose of the Study:

  • To develop a formulation for Helmholtz energy minimization in reactive fluid systems.
  • To extend DFT applications to adsorption phenomena in systems with chemical reactions.

Main Methods:

  • Minimizing Helmholtz energy for systems with homogeneous and heterogeneous fluid regions.
  • Accounting for multiple reversible chemical reactions within the system.

Main Results:

  • The methodology determines adsorption isotherms (saturation conditions).
  • It calculates the molar partition of components between different fluid regions.
  • External potentials of heterogeneous fluids significantly impact overall conversion in reactive systems.

Conclusions:

  • The proposed DFT formulation successfully models adsorption in reactive systems.
  • This approach provides insights into component distribution and reaction conversion.
  • It opens new avenues for studying complex chemical processes using DFT.