Volume 2 Issue 2 ( September 2015 )

Pages 44-49

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

How Wei Benjamin Teo, Anutosh Chakraborty


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, 160K 240K and 298K to understand the behaviors of CH4 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 (Qst) are calculated at zero surface coverage for both adsorbent materials employing GCMC simulation, and HKUST-1 provides the higher valuesthan the Qst 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.

Keywords: Adsorption, GCMC, Methane Adsorption, MIL-101, HKUST-1