Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon aerogels.

Hydrogen storage plays a fundamental role in the future hydrogen energy system, and carbon aerogel is one of the most potential hydrogen storage materials because of its high gravimetric and volumetric density on hydrogen adsorption. In this paper, the amorphous structure of carbon, obtained by a numerical simulation process by using the molecular dynamic and Monte Carlo methods, as well as the primary unit method, was intercepted as a sphere structure for numerical annealing to build a carbon nanosphere, which serves as the basic unit to reconstruct the carbon aerogel's skeleton by the Diffusion Limited Cluster Aggregation (DLCA) method. The hydrogen adsorption in carbon aerogel was simulated by using the self-coding parallel grand canonical Monte Carlo (GCMC) method. The influences of particle diameter, density, temperature, pressure, and specific surface area on the hydrogen adsorbing capacity in carbon aerogel were analyzed in detail. The results showed that the carbon aerogel's hydrogen storage capacity with a specific surface area of 2680 m2/g could reach 4.52 wt % at 77 K and 3.0 MPa. • A 3-D network and nanosphere amorphous structure of carbon aerogel is rebuilt. • Hydrogen adsorption on carbon nanosphere and carbon aerogel is simulated by GCMC. • Multilayer adsorption occurs on the nanosphere's surface gradually layer by layer. • Hydrogen storage capacity is 4.52 wt % at P = 3.0 MPa, T = 77 K, and SSA = 2680 m2/g. [ABSTRACT FROM AUTHOR]