Coarse-Grained Kerogen Simulation Models for Shale Gas Storage

A coarse-grained molecular model of overmature type II-D kerogen achieves an approximately 15-fold increase in computational efficiency compared to all-atom simulations. The model, developed by Noura Dawass and validated against experimental data, reproduces bulk density, structural properties, mechanical characteristics, and methane adsorption. It provides a framework for simulating large-scale kerogen systems to understand shale gas storage and transport.

Use Cases

• Simulating large-scale kerogen systems based on the coarse-grained model described
• Analyzing methane adsorption behavior in shale based on the model's validated adsorption properties
• Studying the mechanical characteristics of kerogen based on the model's Young's modulus of approximately 3 GPa
• Comparing computational efficiency between coarse-grained and all-atom molecular simulations based on the reported 15-fold increase

Strengths

• Model validated against all-atom molecular simulations and experimental data
• Achieves an approximately 15-fold increase in computational efficiency compared to all-atom simulations
• Cross-linking procedure constructs macromolecular networks with realistic molecular weights approaching the insolubility limit

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• The dataset is 14.5 KB, indicating a very limited scope of data files

Provenance

Source

figshare

Collection Method

Derived from coarse-grained modeling and cross-linking procedures based on the MARTINI-3 force field.

Freshness

Last updated 2026-06-02 16:40:51; freshness should be verified