Molecular Simulations of Adsorption in Nanoporous Carbons

Molecular simulations have become indispensable for elucidating adsorption phenomena in nanoporous carbons, materials characterised by high surface areas and pore sizes typically below 100 nm. Techniques such as grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) deliver atomistic insights into fluid–wall interactions, pore-filling sequences and thermodynamic properties across pressures and temperatures of interest. The construction of realistic carbon models—from biochars with controlled microporosity to activated carbons bearing tailored functional groups—enables direct comparison with experimental isotherms and diffraction data. Recent methodological advances, including hybrid reverse molecular dynamics and hybrid Monte Carlo/MD approaches, permit both the reconstruction of disordered carbon frameworks and the simultaneous study of adsorption-induced deformation. These computational strategies underpin the rational design of adsorbents for applications in carbon capture, gas separations, energy storage and pollutant removal, linking nanostructure, mechanical response and macroscopic performance in a predictive manner.

Research from Nature Portfolio

Recent studies have employed hybrid reverse molecular dynamics to reconstruct three-dimensional models of carbon blacks directly from experimental diffraction patterns. By driving atomic movements under tailored force fields, this approach refines carbon nanostructures until simulated and measured diffraction data converge, yielding more physically realistic pore networks than traditional randomised algorithms. The resulting atomistic representations have enhanced our understanding of graphitic domain distributions, pore connectivity and surface curvature, improving predictions of adsorption capacity and transport properties in disordered carbons.

Molecular Simulations of Adsorption in Nanoporous Carbons publication trend

The graph below shows the total number of articles in molecular simulations of adsorption in nanoporous carbons across all publications each year (not limited to Nature Index journals).

Technical terms

Nanoporous carbons: Carbonaceous materials characterised by pore sizes in the nanometre range, offering high surface areas for adsorption.

Grand canonical Monte Carlo (GCMC): A statistical simulation technique that samples particle number fluctuations at fixed chemical potential, volume and temperature to predict adsorption isotherms.

Molecular dynamics (MD): A computational method that integrates Newton’s equations of motion to follow the time evolution of atoms and molecules under interatomic potentials.

Hybrid reverse molecular dynamics: An algorithm combining reverse Monte Carlo concepts with MD-based force fields to iteratively adjust atomic positions for matching experimental diffraction data.

Adsorption-induced deformation: Structural changes in a porous material caused by the mechanical stresses generated during fluid uptake.

Adsorption isotherm: A curve describing the amount of adsorbate on a surface as a function of pressure at constant temperature, reflecting pore structure and surface interactions.

References

1. Development of biochar molecular models with controlled porosity. Biomass and Bioenergy (2024).
2. Simulation Study for the Adsorption of Carbon Disulfide on Hydroxyl Modified Activated Carbon. Molecules (2023).
3. Hybrid Reverse Molecular Dynamics Simulation as New Approach to Determination of Carbon Nanostructure of Carbon Blacks. Scientific Reports (2020).
4. Modeling structural flexibility in 3D carbon models: A hybrid MC/MD approach to adsorption-induced deformation. Carbon (2025).