Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

Area of Science:

• Thermodynamics
• Physical Chemistry
• Computational Chemistry

Background:

• Understanding vapor-liquid equilibria (VLE) is crucial for chemical engineering processes.
• Molecular-level insights into interfaces are essential for accurate thermodynamic modeling.

Purpose of the Study:

• To investigate the VLE of pure acetone, oxygen, nitrogen, and their binary mixtures using molecular dynamics (MD) simulation.
• To analyze interface behavior, including density profiles and surface tension, at the molecular level.

Main Methods:

• Direct molecular dynamics (MD) simulation approach.
• Analysis of total and partial density profiles.
• Application of the van der Waals approach for density profile analysis.
• Utilizing the parachor method for predictive surface tension calculations.

Main Results:

• MD simulations provide detailed VLE and interface properties for the studied systems.
• An extended function is required to accurately describe density profiles for mixtures containing acetone due to strong adsorption.
• Interface thickness was analyzed based on density profile representations.
• Surface tension results were compared with experimental data and other molecular approaches.

Conclusions:

• MD simulations offer valuable data for VLE and interface phenomena.
• The adsorption behavior of acetone necessitates modifications to classical density profile models.
• The parachor method provides a useful tool for estimating surface tension in the absence of extensive experimental data.