Monte Carlo simulations of adsorption of nitrogen/methane mixtures in zeolites
- Univ. of Puerto Rico, Mayaguez (Puerto Rico)
- Imperial College of Science and Technology, London (United Kingdom); and others
The separation of nitrogen/methane mixtures is an important problem in the natural gas industry. Since the desired product is pure methane, it would be advantageous to have a molecular sieve capable of selectively adsorbing nitrogen. Recent experimental results show that usually methane, not nitrogen, is selectively adsorbed. However, there exist materials and conditions that invert this selectivity, i.e., nitrogen is preferentially adsorbed In this work, molecular Monte Carlo simulation is used to determine which material properties and conditions invert the selectivity. Molecular simulations using the grand canonical ensemble method were carried out using silicalite and a member of the heulandite family of zeolites as adsorbent frameworks. The simulations were done using the commercial software CERIUS. Factors such as water composition were analyzed and research is underway to study the effect of cation content and aluminum substitution. Preliminary results show that selectivity for nitrogen increases with water content. 14 refs., 2 figs.
- OSTI ID:
- 430610
- Report Number(s):
- CONF-960730--
- Country of Publication:
- United States
- Language:
- English
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