Chapitre D'ouvrage Année : 2025

Molecular Scale Modeling of Coal and Its Behavior

Résumé

Geomechanics of Coal Seams explores the evolving role of coal, transitioning from a historically criticized energy source tied to the Industrial Revolution, to a material with the potential to play a significant role in achieving net-zero greenhouse gas emissions. Traditionally used as raw material, coal now serves as a reservoir for natural gas or carbon dioxide storage, offering a path toward reducing global greenhouse gas emissions. Despite its promise, challenges remain, particularly regarding its geomechanical behavior. This book delves into the unique properties of coal, covering everything from geological foundations to numerical modeling. Aimed at students, researchers, and engineers, the book provides valuable insights applicable to other microporous materials. This chapter focuses on the study of coal through molecular modeling and simulation. The molecular scale is the appropriate level for gaining a detailed understanding of adsorption mechanisms within nanopores. Experimental investigation of mechanics at this scale is highly limited, and molecular simulation offers a complementary approach to experiments, relying on elementary physical interactions between atoms and molecules. The chapter concerns with so-called classical simulations, which are based on empirical interaction potentials between atoms, as opposed to ab initio simulations. However, such simulations remain valuable in coal research, as they help calibrate the empirical interaction potentials used in classical simulations. Classical simulations are, in turn, limited to studying systems no larger than a few tens of nanometers. Molecular approaches enable quantitative predictions of fluid adsorption, both for pure fluids and mixtures in coal, while also helping to understand and model the unusual poro-mechanical couplings.

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Dates et versions

hal-05126540 , version 1 (23-06-2025)

Identifiants

Citer

Laurent Brochard, Christelle Miqueu, David Grégoire. Molecular Scale Modeling of Coal and Its Behavior. Geomechanics of Coal Seams, Chapter 5 (1), Wiley, 2025, 9781789452013. ⟨10.1002/9781394372621.ch5⟩. ⟨hal-05126540⟩
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