Scaling-Up Simulations of Diffusion in Microporous Materials

Area of Science:

• Materials Science
• Computational Chemistry
• Physical Chemistry

Background:

• Host-guest systems involving methane in microporous materials are crucial for gas storage and separation.
• Accurate simulation of these systems requires significant computational resources.
• Developing efficient models is essential for understanding their static and dynamic properties.

Purpose of the Study:

• To introduce and demonstrate a coarse-graining methodology for static and dynamic properties of methane in microporous materials.
• To map reference atomistic systems to occupancy-based pore-scale lattice models.
• To provide a computationally efficient approach for studying host-guest interactions.

Main Methods:

• Coarse-graining of static and dynamical properties of methane in two microporous materials (ITQ-29 zeolite and LTA-zeolite-templated carbon).
• Mapping reference systems to occupancy-based pore-scale lattice models with coarse-grained potentials.
• Defining coarse-grained thermodynamics and dynamics from small-scale atomistic simulations.

Main Results:

• The coarse-grained models accurately represent the static and dynamical properties of the reference systems.
• A considerable reduction in computational effort was achieved compared to atomistic simulations.
• New physical insights into the static and diffusive properties of methane in host materials were obtained.

Conclusions:

• The developed coarse-graining method is effective for studying methane in microporous materials.
• This approach offers a satisfactory balance between accuracy and computational efficiency.
• The methodology provides valuable insights into the behavior of guest molecules within porous hosts.