Sample simulation files underlying the publication: "Vapor-Liquid Interfacial Properties of CO2 Mixtures for sequestration Applications: Molecular Simulations, Classical Density Functional Theory, and Equations of State"

This dataset contains the sample simulation files and compute programs associated with the study “Vapor-Liquid Interfacial Properties of CO2 Mixtures for Sequestration Applications: Molecular Simulations, Classical Density Functional Theory, and Equations of State.” The objective of the research is to investigate and predict vapor-liquid interfacial properties, particularly interfacial tension and interfacial thickness, of CO2-containing mixtures relevant to carbon sequestration and CO2 transport applications. The work is computational in nature and combines molecular simulations, classical density functional theory, and equation-of-state modeling to generate and compare interfacial and thermodynamic properties over a range of conditions. The dataset includes input files, simulation setups, and related computational data used to reproduce the calculations and analysis presented in the manuscript. The data are numerical and model-based and include thermodynamic state points, density profiles, interfacial properties, and other output relevant to the characterization of CO2 mixture phase behavior and interfaces.