Molecular Simulation Data for CO2 and n-Butane Thermodynamic and Transport Properties

A simulation-based framework predicts thermodynamic equilibrium and transport properties for pure CO2, pure n-butane, and their binary mixture. The dataset, last updated on 2026-04-28, is based on fundamental Helmholtz energy equations of state constructed from molecular simulation data. It was created by Denis Saric and shared under a CC-BY-NC-4.0 license.

Use Cases

• Predicting vapor-liquid equilibrium properties based on simulation-derived Helmholtz energy equations.
• Modeling shear viscosity and thermal conductivity based on residual entropy scaling correlations.
• Comparing mixture property predictions against experimental data and established models like GERG-2008.
• Analyzing entropy scaling behavior for pure fluids and their binary mixtures.

Strengths

• Equations reproduce underlying molecular simulation data well for most properties.
• Shear viscosity accuracy is comparable to other entropy scaling models based on experimental data.
• Transport property predictions for the mixture show deviations of about 12% when compared to extensive experimental data sets.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• The proposed equations show less accuracy for pure n-butane and have larger deviations at high pressures and near the critical point for the mixture.

Provenance

Source

Denis Saric via figshare

Collection Method

Data generated from molecular dynamics and Monte Carlo simulations.

Freshness

Last updated 2026-04-28 09:35:33; freshness should be verified.