Computing chemical potentials of adsorbed or confined fluids

Area of Science:

• Thermodynamics
• Computational Chemistry
• Materials Science

Background:

• The chemical potential of fluids is crucial for understanding their thermodynamic behavior and adsorption properties.
• Calculating this potential from atomistic simulations is challenging with current statistical mechanical methods.

Purpose of the Study:

• To introduce a novel computational framework for accurately calculating the absolute chemical potential of fluids.
• To demonstrate the framework's applicability to systems of industrial and scientific interest.

Main Methods:

• The framework integrates static structure factors, thermodynamic integration, and free energy perturbation.
• This approach enables robust computation of absolute chemical potential from simulation data.

Main Results:

• The method was successfully applied to calculate adsorption isotherms for carbon dioxide in metal-organic frameworks.
• Adsorption isotherms for water in carbon nanotubes were also accurately computed using the new framework.

Conclusions:

• The developed computational framework offers a reliable and accessible method for determining fluid chemical potential.
• This advancement facilitates deeper insights into fluid behavior in confined and adsorbed states within porous materials.