ASM 2019

Poster (P28)


Monte Carlo Simulation Study of Hydrogen Storage in Porous Carbon Materials

 

Sudarsan Karki and Somendra Nath Chakraborty*

 

Department of Chemistry, Sikkim University, Gangtok, Sikkim, 737102

 

snchakraborty[at]cus.ac.in

 

Hydrogen is the best renewable, efficient and eco-friendly alternative energy power to replace the existing non-renewable and environmentally hazardous resources. The storage of molecular hydrogen as a fuel, meeting cost, saftey and performance are the major challenges faced by experimentalist and theoreticians. U.S. Department of energy sets target for different hydrogen storage systems keeping gravimetric density, volumetric density and cost into consideration [1]. We investigate the physiorption of hydogen in carbonaceous nanoslits of different sizes, based on Grand Canonical Monte Carlo (GCMC) [2] simulation technique. The three site model of hydrogen molecules (Alavi2005) proposed by Alavi was used. Simulation are performed at different temperatures in the range 60 -100 K and also at two additional teperatures 273 K and 298 K and corresponding hydrogen pressure was in the range 50-500 bar. For all simulations one million, monte carlo steps were performed with a maximum 4,000 hydogen molecules. The adsorption process have been studied considering, the adsorption capacities and energies, density profile and the effect of pore size under different conditions.

 

 

References:

 

[1] Steven G Chalk and James F Miller. Key challenges and recent progress in batteries, fuel cells, and hydrogen storage for clean energy systems. Journal of Power Sources, 159(1): 73-80, 2006.

 

[2] DJ Adams. Grand canonical ensemble monte carlo for a lennard-jones fluid. Molecular Physics, 29(1):307-311, 1975.

 

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