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Although ethylene (C2H4) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high‐purity C2H4 gas without any trace ethane (C2H6) by the oil cracking process. Adsorptive separation using C2H6‐selective adsorbents is beneficial because it directly produces high‐purity C2H4 in a single step. Herein, Ni(IN)2 (HIN = isonicotinic acid) is computationally discovered as a promising adsorbent with the assistance of the multiscale high‐throughput computational screening workflow and Computation‐Ready, Experimental (CoRE) metal–organic framework (MOF) 2019 database. Ni(IN)2 is subsequently synthesized and tested to show the ideal adsorbed solution theory (IAST) selectivity of 2.45 at 1 bar for a C2H6/C2H4 mixture (1:15), which is one of the top‐performing selectivity values reported for C2H6‐selective MOFs as well as excellent recyclability, suggesting that this material is a promising C2H6‐selective adsorbent. Process‐level simulation results based on experimental isotherms demonstrate that the material is one of the top materials reported to date for ethane/ethylene separation under the conditions considered in this work. [ABSTRACT FROM AUTHOR]

At public bus stops, NO X pollutants discharged by regularly stopping buses quickly accumulate, exposing waiting passengers to high levels of air pollutants, which creates a threat to public health. The environmental protection agency (EPA) presents air quality standards for NO X , a significant pollutant that causes lung diseases such as asthma when exposed to the human body. To handle this problem, air purification systems are installed inside bus stops in many public places. However, it is challenging to maintain a low concentration of NO X inside public bus stops due to the persistent inflow of bus exhaust gas. Therefore, it is crucial to design an optimal location for an air purification system to meet air environment standards for respiratory areas. This study proposed a computational fluid dynamics (CFD)-based optimal installation strategy for an air purification system to minimize NO X exposure inside a public bus stop. The CFD model was developed to numerically analyze NO 2 exposure with the actual design value for a public bus stop in Ulsan, South Korea. The local NO 2 concentration was evaluated in the human breathing zone. The case study was performed according to the locations of the inlet and outlet of the air purification system. A transient CFD simulation was performed to analyze the effect of the air purification system on pollutants generated from the stationary bus by time flow in various cases. NO 2 concentration and exposure reduction effectiveness (ERE) were analyzed and compared for each case in the breathing zone. In the optimal case, the ERE of NO 2 was confirmed to be 35.9 %, and the NO 2 concentration according to the air quality standards of EPA could be maintained at 0.1 ppm or less. The theoretical framework proposed in this study can be generalized to design air purification systems for general external facilities., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

Although ethylene (C 2 H 4 ) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high-purity C 2 H 4 gas without any trace ethane (C 2 H 6 ) by the oil cracking process. Adsorptive separation using C 2 H 6 -selective adsorbents is beneficial because it directly produces high-purity C 2 H 4 in a single step. Herein, Ni(IN) 2 (HIN = isonicotinic acid) is computationally discovered as a promising adsorbent with the assistance of the multiscale high-throughput computational screening workflow and Computation-Ready, Experimental (CoRE) metal-organic framework (MOF) 2019 database. Ni(IN) 2 is subsequently synthesized and tested to show the ideal adsorbed solution theory (IAST) selectivity of 2.45 at 1 bar for a C 2 H 6 /C 2 H 4 mixture (1:15), which is one of the top-performing selectivity values reported for C 2 H 6 -selective MOFs as well as excellent recyclability, suggesting that this material is a promising C 2 H 6 -selective adsorbent. Process-level simulation results based on experimental isotherms demonstrate that the material is one of the top materials reported to date for ethane/ethylene separation under the conditions considered in this work., (© 2021 The Authors. Advanced Science published by Wiley-VCH GmbH.)