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Related Concept Videos

Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

631
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.
The first step is to identify all the chemical reactions involved, The...
631
Thermodynamics: Chemical Potential and Activity01:10

Thermodynamics: Chemical Potential and Activity

878
The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
878
Phase Transitions: Vaporization and Condensation02:39

Phase Transitions: Vaporization and Condensation

17.2K
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...
17.2K
Distillation: Vapor–Liquid Equilibria01:01

Distillation: Vapor–Liquid Equilibria

2.7K
Distillation is a separation technique that takes advantage of the boiling point properties of disparate elements in a mixture. To perform distillation, we begin by heating a miscible mixture of two liquids with a significant difference in boiling points (at least 20°C). As the solution heats up and reaches the bubble point of the more volatile component, some molecules of the more volatile component transition into the gas phase and travel upward into the condenser, which is a glass tube...
2.7K
Phase Diagram01:19

Phase Diagram

5.7K
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).
5.7K
Phase Diagrams02:39

Phase Diagrams

39.7K
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...
39.7K

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High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
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Computational Method for Determining the Excess Chemical Potential Using Liquid-Vapor Phase Coexistence Simulations.

Andrew M Fadgen1, Nicholas A Pizzi1, Rodney J Wigent1

  • 1Saint Joseph's University, 600 S. 43rd Street, Philadelphia, Pennsylvania 19104, United States.

The Journal of Physical Chemistry. B
|December 20, 2024
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Summary

This study presents a faster method to calculate excess chemical potential in non-ideal solutions using molecular dynamics simulations. It leverages vapor pressure in a liquid-gas system, reducing computational cost for accurate results in chemical systems.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Chemical thermodynamics

Background:

  • Molecular dynamics (MD) simulations are crucial for theoretical studies of chemical systems.
  • Accurate calculation of excess chemical potential in non-ideal solutions is computationally demanding using traditional methods like bulk simulations and pair distribution functions.
  • Existing methods require significant computational resources to achieve high accuracy.

Purpose of the Study:

  • To introduce a novel, computationally efficient method for determining the excess chemical potential of non-ideal solutions.
  • To reduce the computational burden associated with traditional methods for calculating excess chemical potential.
  • To provide a versatile approach applicable to various chemical systems and conditions.

Main Methods:

  • Utilizing the equivalence between vapor phase and liquid phase chemical potentials.
  • Employing a liquid-gas system setup in molecular dynamics simulations.
  • Calculating excess chemical potential via vapor pressure measurements relative to a reference system.

Main Results:

  • The novel method significantly reduces computational effort compared to traditional bulk simulations.
  • Accurate and precise determination of excess chemical potential is achieved.
  • Demonstrated effectiveness using a Lennard-Jones model, indicating broad applicability.

Conclusions:

  • The developed method offers a computationally efficient and accurate alternative for calculating excess chemical potential in non-ideal solutions.
  • This approach is broadly applicable to diverse systems, including ionic solutions, across various concentrations and temperatures.
  • The reduced computational demands make it a valuable tool for molecular simulations of complex chemical systems.