Molecular Simulations of Methane and CO2 Adsorption in Dual-Porosity Kerogen

Eliška Rezlerová from the Czech Academy of Sciences authored a computational study providing molecular-level insight into shale gas adsorption and transport. The manuscript describes atomistic simulations generating realistic models of mature and overmature type-II kerogens with micro- and mesoporosity. These models include components like asphaltene, resin, hydrocarbons, and carbon dioxide/water fractions, which are typically not modeled, and simulate the adsorption and diffusion behavior of methane and methane/carbon dioxide mixtures.

Use Cases

• Training molecular dynamics models based on the described atomistic simulations of kerogen structures.
• Studying gas adsorption behavior based on the simulated methane and methane/carbon dioxide mixtures in porous organic matter.
• Analyzing the influence of atypical components like asphaltene and resin on porous structure characteristics.
• Benchmarking computational fluid dynamics simulations against the described molecular-level findings for shale gas transport.

Strengths

• The kerogen models are described as unique for including components like asphaltene, resin, hydrocarbons, and carbon dioxide/water fractions.
• The study provides molecular-level insight into shale gas adsorption and transport, a key industrial process.
• The models correspond to mature and overmature type-II kerogens and contain both micro- and mesoporosity.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Czech Academy of Sciences, Institute of Chemical Process Fundamentals

Collection Method

Atomistic molecular simulations.