Abstract
Recent progress in molecular simulation technology has developed an interest in modernizing the usual computational methods and approaches. For instance, most of the theoretical work on hydrogen adsorption on carbon nanotubes was conducted a decade ago. It should be insightful to reinvestigate the field and take advantage of code improvements and features implemented in contemporary software. One example of such features is the pulling simulation modules now available in many molecular dynamics programs. We conduct pulling simulations on pairs of carbon nanotubes and measure the inter-tube distance before they dissociate in water. We use this distance to set the interval size between adjacent nanotubes as we arrange them in bundle configurations. We consider bundles with triangular, intermediate and honeycomb patterns, and armchair nanotubes with a chiral index from n = 5 to n = 10. Then, we simulate low pressure hydrogen adsorption isotherms at 77 K, using the grand canonical Monte Carlo method. The different bundle configurations adsorb great hydrogen amounts that may exceed 2% wt at ambient pressures. The computed hydrogen capacities are considered large for physisorption on carbon nanostructures and attributed to the ultra-microporous network and extraordinary high surface area of the configured models.
Highlights
Fossil fuels share almost the 85% of the global energy production
The computed hydrogen capacities are considered large for physisorption on carbon nanostructures and attributed to the ultra-microporous network and extraordinary high surface area of the configured models
Hydrogen is the cleanest energy carrier and has a heating value three times higher than petroleum [3]. It can be produced from renewable sources, but it exists as low density gas under ambient conditions
Summary
Fossil fuels share almost the 85% of the global energy production. The rest is attributed to renewable sources and nuclear technology [1]. What should be surprising is that the share of non-fossil fuels to the total energy has been reduced the last decade [2]. This is due a growing aversion to nuclear power, exemplified in terms of energy safety, which negated the effect of growth in renewable sources. Hydrogen is the cleanest energy carrier and has a heating value three times higher than petroleum [3]. It can be produced from renewable sources, but it exists as low density gas under ambient conditions. Hydrogen storage is the main handicap concerning the implementation of hydrogen-based propulsion systems especially for on-board applications [4,5,6,7,8,9]
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