In-silico identification of adsorbent for separation of ethane/ethylene mixture
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ORIGINAL PAPER
In-silico identification of adsorbent for separation of ethane/ethylene mixture Viral A. Solanki 1 & Bhaskarjyoti Borah 1 Received: 20 June 2020 / Accepted: 16 November 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract We present here a high-throughput computational screening of 4,821 real metal-organic framework (MOF) structures that do not contain any open metal sites to isolate the best performing candidate for separation of ethane/ethylene mixture at ambient conditions. The MOF structures were assessed on the basis of several adsorption-based separation performance metrics. Some of these metrics were found to correlate strongly among themselves. We have presented various structures-property correlations which unfold useful insights. MOF ATAGEJ is found to be the top performing MOF with highest adsorbent performance score 12.38 mol/kg and regenerability 93.88%. Several other MOFs OTOLIU (MIL-167), UMUMOG (UBMOF-8), and TOVGES (PCN-230) containing tetravalent metal cations such as Zr4+ and Ti4+ are found to be potential structures that are thermally, mechanically, and chemically stable and performs better than zeolites. Adsorption selectivity shows exponential correlation with difference of heat of adsorption of ethane and ethene at 0.1 bar and 298 K. We have also presented how various performance metrics correlate among themselves. These correlations unfold useful insights. Keywords Adsorption . Separation . Molecular modelling . Monet Carlo . Adsorbent
Introduction Separation of substances to extract out the important and useful component has been an inevitable process of our daily life perhaps since the dawn of humane race. In a civilized modern society, growing needs and realization of ease of life have put up variety of new and challenging separation problems. Separations of various hydrocarbons are some such promising problems. Hydrocarbons are highly used in various ways in day-to-day life. Many such uses require some specific hydrocarbons which are difficult to obtain in pure form. As an example, ethylene (C2H4) is an important raw material for production of various polymers such as polyethylene, polyester, and polyvinyl chloride. Moreover, ethylene is also used as a starting/intermediate entity for synthesis of variety of compounds in several industrial processes. Thus, obtaining highgrade pure ethylene is necessary.
* Bhaskarjyoti Borah [email protected] 1
P. D. Patel Institute of Applied Sciences, Charotar University of Science & Technology, Changa, Anand, Gujarat 388421, India
In industries, ethylene is traditionally produced by steam cracking naphtha and alkanes such as ethane [1, 2]. However, such production does not yield high-grade pure ethylene which is required for polymer production due to presence of other unwanted entities such as ethane. Therefore, separation of ethylene from these unwanted components is crucial in order to achieve 99.9% pure ethylene. The global production of ethylene is going to increase significantly in the next
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