Departmental Bulletin Paper Methane Adsorption Characteristics of HKUST-1 and MIL-101(Cr) using GCMC (Grand Canonical Monte Carlo) Simulation

Teo, How Wei Benjamin  ,  Chakraborty, Anutosh

2 ( 2 )  , pp.44 - 49 , 2015-09 , Green Asia Education Center
HKUST-1 and MIL-101 are undergone numerous gas storage experiments. In this paper, both MOFs are tested with methane adsorption employing grand canonical monte carlo (GCMC) simulation for the temperatures of 80K, 85K, 130K, l 60K 240K and 298K to understand the behaviors of CH_4 molecules on MOF pores. We have found that MIL-101 shows the maximum uptake of 40 mol/kg at 80K. However, HKUST-1 reaches saturation uptake at pressure much lower than MIL-101 at all temperatures. The heats of adsorption (Q_<st>) are calculated at zero surface coverage for both adsorbent materials employing GCMC simulation, and HKUST-1 provides the higher values than the Q_<st> of MIL-101. The molecular modeling shows that MIL-101 adsorbents have excellent methane sorption at 80K. With these simulated results, the focus on improving methane adsorption by changing the adsorbent structure can be further narrowed down.

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