State of Hydrogen in Idealized Carbon Slitlike Nanopores at 77 K
MetadataShow full item record
The purpose of this letter is to clarify recent findings and answer to the question: “What is the state of hydrogen in carbon slitlike pores at 77 K?” For this purpose, we determined the volumetric density of hydrogen in idealized carbon pores of molecular dimension at 77 K and pressure up to 1 MPa. We used quantum corrected grand canonical Monte Carlo simulation. We recognized the highest volumetric density of confined hydrogen (around 71% of hydrogen liquid at boiling point) for effective pore width 5.6 Å (H* = 3.04) in the considered pressure range. Our computational results are in agreement with the calculations performed by Wang and Johnson and Rzepka et al. In contrast, we did not observe the high volumetric density of hydrogen in slitlike carbon pores exceeding the density of hydrogen liquid at the boiling point as was reported by Jagiello and Thommes. Moreover, we obtained qualitative agreement between the simulation results and some experimental findings reported by Nijkamp.
Showing items related by title, author, creator and subject.
Kowalczyk, Poitr; Tanaka, H.; Holyst, R.; Kaneko, K.; Ohmori, T.; Miyamoto, J. (2005)Grand canonical Monte Carlo (GCMC) simulations were used for the modeling of the hydrogen adsorption in idealized graphite slitlike pores. In all simulations, quantum effects were included through the Feynman and Hibbs ...
Thermodynamics of Hydrogen Adsorption in Slit-like Carbon Nanopores at 77 K. Classical versus Path-Integral Monte Carlo SimulationsKowalczyk, Piotr; Gauden, P.; Terzyk, A.; Bhatia, S. (2007)Hydrogen in slit-like carbon nanopores at 77 K represents a quantum fluid in strong confinement. We have used path-integral grand canonical Monte Carlo and classical grand canonical Monte Carlo simulations for the ...
Impact of the carbon pore size and topology on the equilibrium quantum sieving of hydrogen isotopes at zero coverage and finite pressuresKowalczyk, Poitr; Gauden, P.; Terzyk, A.; Furmaniak, S. (2009)Carbonaceous slit-shaped and square-shaped pores efficiently differentiate adsorbed hydrogenisotopes at 77 and 33 K. Extensive path integral Monte Carlo simulations revealed that thesquare-shaped carbon pores enhanced the ...