Large-scale computational screening of zeolites for ethane/ethene separation.

Theoretical screening of zeolites for membrane separation of propylene/propane mixtures

In this paper, the performances of potential zeolite membranes were estimated by the Maxwell-Stefan model and then they were placed in Robeson plot of propylene/propane separation. Additionally, the effects of feed pressure and the mole fraction of propylene in the feed on both the propylene permeabilities and membrane permselectivities were investigated. The results showed that zeolite membran...

The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: A QM/MM Study

The complete detailed reaction mechanism for the oxidative dehydrogenation of ethane over Fe-ZSM-5 zeolite has been systematically investigated by means of the ONIOM(MP2/6-31G(d,p):UFF)//ONIOM(B3LYP/6-31G(d,p):UFF) scheme. Two types of reaction mechanisms for the oxidative dehydrogenation of ethane have been suggested: stepwise and concerted. The concerted mechanism, the concurrent abstraction ...

Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures† †Electronic supplementary information (ESI) available: List of the MOFs studied in this work and their structural properties. Potential parameters of gas molecules used in the simulations. See DOI: 10.1039/c7ra11562h

PFG NMR Measurement of Molecular Diffusion in Cation-Free Zeolites of Type LTA

Fig. 1 Self-diffusion coefficients of (+) methane, (x)ethane, (Δ)propane [7], and of (○)methanol [8] in NaCaA in comparison with the first results obtained with two different specimens of cation-free Si-LTA, viz. of (■)ethane and (▲)propane in specimen I and of (□)ethane, (⃟)ethene and (●)methanol in specimen II. 1. Introduction In elucidating the origin of the discrepancies in the message of d...

Application of Zeotype SAPO-34 Molecular Sieve as a Selective Adsorbent for Separation of Ethylene from Ethane

The process of ethylene production from ethane dehydrogenation is one of the interesting processes in the field of conversion the petroleum light gases to the valuable products. In this process, the outlet gaseous product is a combination of ethylene, ethane and hydrogen. Effective separation techniques are required for separation of ethylene from unreacted ethane. Here a new adsorbent approach...