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 Conference Papers Conference Paper Faculty Publications- Conference Papers 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 simulations to investigate the guest-induced flexibility of Pu-UiO-66 MOF Subject The topic of the resource Actinide Metal-Organic Frameworks; Flexibility; GCMC simulation; MD simulation Description An account of the resource Actinide metal-organic frameworks are highly popular because of their significant coordination benefits. Due to production and characterisation challenges, An-MOFs are a relatively less explored coordination polymer. In this study, we considered the experimentally synthesised Pu-UiO-66 MOF, which was the first reported plutonium MOF. In most MOF studies, the framework has been maintained rigid, however, in this case, we investigate both rigid and flexible frameworks. To gain a better understanding of the framework's flexibility, flexible Grand Canonical Monte Carlo (GCMC) simulations were conducted and the calculated results were compared with that of rigid frameworks. Molecular Dynamics (MD) simulations were carried out to examine the effects of framework flexibility of Pu-UiO-66 MOF, a force field-built Grand Canonical Monte Carlo (GCMC) on adsorption of guest molecules, and to analyse the self-diffusion coefficients of acidic gases such as CO2, SO2, and NO2 in the framework. The adsorption isotherms and radial distribution functions for both rigid and flexible frameworks in the presence of gas molecules were compared and analysed using GCMC simulation. Similarly, molecular dynamics simulations including guest molecules were carried out. Following that, the GCMC and MD results were compared and analysed to determine the flexibility of the system. Diffusion studies were conducted at various temperatures and the coefficient of self-diffusion of each gas was examined. In addition, structural analyses, such as angle analysis, were carried out to explore the local changes, such as tilting, observed in the organic ligand derivative. It was also shown that the UFF force field is suitable for Pu-UiO-66. 2022 Creator An entity primarily responsible for making the resource Peters S.; Renjith Pillai S.; Varathan E. Source A related resource from which the described resource is derived Materials Today: Proceedings, Vol-68, pp. 35-42. Publisher An entity responsible for making the resource available Elsevier 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/10.1016/j.matpr.2022.05.511" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.matpr.2022.05.511</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131538160&amp;doi=10.1016%2Fj.matpr.2022.05.511&amp;partnerID=40&amp;md5=a8fd7310537058c74e60b625b9514750" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131538160&amp;doi=10.1016%2fj.matpr.2022.05.511&amp;partnerID=40&amp;md5=a8fd7310537058c74e60b625b9514750</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 22147853 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 Conference paper Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Peters S., Department of Chemistry, SRM Institute of Science and Technology, Tamil Nadu, Kattankulathur, 603203, India; Renjith Pillai S., Department of Chemistry, Christ University, Bangalore, 560029, India; Varathan E., Department of Chemistry, SRM Institute of Science and Technology, Tamil Nadu, Kattankulathur, 603203, India