BEGIN:VCALENDAR VERSION:2.0 METHOD:PUBLISH PRODID:-//Missouri State University/Calendar of Events//EN CALSCALE:GREGORIAN X-WR-TIMEZONE:America/Chicago BEGIN:VTIMEZONE TZID:America/Chicago BEGIN:DAYLIGHT TZOFFSETFROM:-0600 TZOFFSETTO:-0500 DTSTART:20070311T020000 RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=2SU TZNAME:CDT END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:-0500 TZOFFSETTO:-0600 DTSTART:20071104T020000 RRULE:FREQ=YEARLY;BYMONTH=11;BYDAY=1SU TZNAME:CST END:STANDARD END:VTIMEZONE BEGIN:VEVENT UID:4823e79a-c292-4123-8894-15690fbadd8a.232315@calendar.missouristate.edu CREATED:20231101T211444Z LAST-MODIFIED:20231101T211444Z LOCATION:Kemper Hall 204 SUMMARY:PAMS Seminar: "Stimuli-Responsive Multi-Functional 2D and 3D Nanop orous Materials in Condensed Phases" by Dr. Mohammad Momeni DESCRIPTION:Dr. Mohammad MomeniUniversity of Missouri\, Kansas City\n\n\nA bstract:\n\n\nThe many degrees of freedom and the complex and often quant um-mechanical nature of reactions in condensed phases hinder atomistic-le vel characterization and understanding of structure-functionality relatio nships. Novel computational platforms should be created that benefit from the efficiency of classical molecular dynamics but at the same time reta in the accuracy of quantum-mechanical calculations. Here\, I will discuss our recent computational developments implemented in our open-source sof tware DL_POLY Quantum in the context of two families of nanoporous materi als: 2D layered metal-organic frameworks (MOFs) and 3D zeolitic-imidazola te frameworks (ZIFs). I will show how theory can shed light on the respon sive nature of 2D MOF architectures to external stimuli\, including tempe rature and humidity. For the ZIF family\, I will discuss two cases of (i) atomistic molecular dynamics simulations applied to large realistic nano particles in an aqueous solution and (ii) the effects of incorporating nu clear quantum effects into the simulations using Feynman’s path integral formalism. X-ALT-DESC;FMTTYPE=text/html:<html><head><title></title></head><body><p><b >Dr.&nbsp\;Mohammad Momeni</b><br><b>University of&nbsp\;</b><strong>Miss ouri\, Kansas City</strong></p>\n<p>Abstract:</p>\n<p>The many degrees of freedom and the complex and often quantum-mechanical nature of reactions in condensed phases hinder atomistic-level characterization and understa nding of structure-functionality relationships. Novel computational platf orms should be created that benefit from the efficiency of classical mole cular dynamics but at the same time retain the accuracy of quantum-mechan ical calculations. Here\, I will discuss our recent computational develop ments implemented in our open-source software DL_POLY Quantum in the cont ext of two families of nanoporous materials: 2D layered metal-organic fra meworks (MOFs) and 3D zeolitic-imidazolate frameworks (ZIFs). I will show how theory can shed light on the responsive nature of 2D MOF architectur es to external stimuli\, including temperature and humidity. For the ZIF family\, I will discuss two cases of (i) atomistic molecular dynamics sim ulations applied to large realistic nanoparticles in an aqueous solution and (ii) the effects of incorporating nuclear quantum effects into the si mulations using Feynman’s path integral formalism.</p></body></html> DTSTART;TZID=America/Chicago:20231130T160000 DTEND;TZID=America/Chicago:20231130T170000 SEQUENCE:0 URL:https://physics.missouristate.edu/seminars.htm CATEGORIES:Public,Alumni,Current Students,Faculty,Future Students,Staff END:VEVENT END:VCALENDAR