Computational investigation of noble gas adsorption and separation by nanoporous materials.

Allendorf, Mark D. (Sandia National Laboratories, Livermore, CA) ; Sanders, Joseph C. ; Greathouse, Jeffery A.

关键词: SEPARATION PROCESSES;    ADSORPTION ISOTHERMS;    ADSORBENTS;    MONTE CARLO METHOD;    ARGON;    KRYPTON;    MIXTURES;    XENON;    COPPER COMPOUNDS;    SORPTIVE PROPERTIES Monte Carlo method.;    Gases-Analysis.;   

DOI  :  10.2172/943323
RP-ID  :  SAND2008-6687
PID  :  OSTI ID: 943323
Others  :  TRN: US200902%%174

学科分类：化学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

Molecular simulations are used to assess the ability of metal-organic framework (MOF) materials to store and separate noble gases. Specifically, grand canonical Monte Carlo simulation techniques are used to predict noble gas adsorption isotherms at room temperature. Experimental trends of noble gas inflation curves of a Zn-based material (IRMOF-1) are matched by the simulation results. The simulations also predict that IRMOF-1 selectively adsorbs Xe atoms in Xe/Kr and Xe/Ar mixtures at total feed gas pressures of 1 bar (14.7 psia) and 10 bar (147 psia). Finally, simulations of a copper-based MOF (Cu-BTC) predict this material's ability to selectively adsorb Xe and Kr atoms when present in trace amounts in atmospheric air samples. These preliminary results suggest that Cu-BTC may be an ideal candidate for the pre-concentration of noble gases from air samples. Additional simulations and experiments are needed to determine the saturation limit of Cu-BTC for xenon, and whether any krypton atoms would remain in the Cu-BTC pores upon saturation.