Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Molecular level investigation on the impact of geometric isomers as fluorinated ligands in SIFSIX MOF for natural gas sweetening Subject The topic of the resource DFT; GCMC; MOF Description An account of the resource In natural gas (NG), significant amounts of hydrogen sulfide (H2S) and carbon dioxide (CO2) are the most menacing contaminants that cause degradation of the purity of fuel. We considered fluorine-functionalized MOFs and employed cheaper and faster computational simulation techniques to understand the adsorption process. Hence, this includes structural optimization of newly designed fluorine-functionalized MOF with Density Functional Theory (DFT) and further Grand Canonical Monte Carlo (GCMC) simulation at room temperature on those MOFs for understanding in detail the adsorptive separation process on sour gases. However, the main emphasis has been made on the adsorptive separation of H2S gas from sour gas. Eventually, the fluorination of organic ligand in [(SiF6)Ni(1,2-di(pyridin-4-yl)ethyne)2] MOF has resulted in an excellent H2S/CO2 separation performance from NG because of the different geometrical isomers. The cis isomer of 1,2-di(pyridin-4-yl)ethyne as ligand in MOF, i.e., SIFSIX-Ni-dpe-3-cis, shows a high CO2 affinity than H2S; on the contrary, the trans isomer of 1,2-di(pyridin-4-yl)ethyne as ligand in MOF, i.e., SIFSIX-Ni-dpe-3-trans, has H2S selective over CO2 and CH4. So, the resulting affinity variation indicates that structural variation by the stereochemistry of ligands in MOF plays a significant role in NG purification, which is further validated through detailed molecular simulation analysis. 2022 Taylor &amp; Francis Group, LLC. Creator An entity primarily responsible for making the resource Palakkal A.S.; Prabhakar S.; Pillai R.S. Source A related resource from which the described resource is derived Separation Science and Technology (Philadelphia), Vol-57, No. 16, pp. 2554-2565. Publisher An entity responsible for making the resource available Taylor and Francis Ltd. Date A point or period of time associated with an event in the lifecycle of the resource 2022-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1080/01496395.2022.2083639" target="_blank" rel="noreferrer noopener">https://doi.org/10.1080/01496395.2022.2083639</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131596625&amp;doi=10.1080%2F01496395.2022.2083639&amp;partnerID=40&amp;md5=c201eded8f3719623d3fb7daa53c5bc0" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131596625&amp;doi=10.1080%2f01496395.2022.2083639&amp;partnerID=40&amp;md5=c201eded8f3719623d3fb7daa53c5bc0</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 1496395; CODEN: SSTED Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Palakkal A.S., Department of Chemistry, School of Basic Sciences, SRM Institute of Science and Technology, Kattankulathur, India; Prabhakar S., Department of Chemistry, School of Basic Sciences, SRM Institute of Science and Technology, Kattankulathur, India; Pillai R.S., Department of Chemistry, Christ University, Bengaluru, India