BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//LMDC - ECPv6.18.0//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:LMDC
X-ORIGINAL-URL:https://www.lab-lmdc.fr
X-WR-CALDESC:Évènements pour LMDC
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:UTC
BEGIN:STANDARD
TZOFFSETFROM:+0000
TZOFFSETTO:+0000
TZNAME:UTC
DTSTART:20230101T000000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=UTC:20241017T131500
DTEND;TZID=UTC:20241017T140000
DTSTAMP:20241001T205013Z
CREATED:20240910T121552Z
LAST-MODIFIED:20241001T205013Z
UID:4432-1729170900-1729173600@www.lab-lmdc.fr
SUMMARY:Jeudi du LMDC : Présentation du Pr NAGAOKA (Nagoya University) in GC 110
DESCRIPTION:Toward Molecular Modeling for Complex Reaction Systems in Cementitious Materials: The Red Moon Approach\n\n\nMasataka Nagaoka\, Prof. Dr.\nhttp://www.ncube.human.nagoya-u.ac.jp/en/index.html\nDivision of Energy Materials\,\nInstitute of Materials Innovation\,\nInstitute of Innovation for Future Society\,\nNagoya University\n\nAbstract:\nFor studying microscopically molecular aggregation systems\, like cementitious materials\, by\nmolecular modeling\, where chemical phenomena take place through complex reactions (CRs)\,\nthe Red Moon (RM) approach\, a new\, efficient\, and systematic RM methodology\, plays a powerful\ncomputational tool. It was applied successfully for large‐scale chemical reaction systems [1\, 2] to\nanalyze several materials essential and valuable in next‐generation industrial development [3\, 4]\nThis talk will first introduce the RM approach [1\, 2] with its application examples from a practical viewpoint\n[3\, 4] and next propose and discuss an application work to the civil engineering field\, especially for\ndeveloping innovative cementitious materials [5\, 6].\n\nBibliography:\n[1] (a) Nagaoka\, M.\, ‘The computational molecular technology for complex reaction systems: The Red\nMoon approach’\, WIREs Comput. Mol. Sci. 14 (2024) e1714; (b) Nagaoka\, M.\, Suzuki\, Y.\, Okamoto\,\nT.\, Takenaka N.\, ‘A hybrid MC/MD reaction method with rare event‐driving mechanism: Atomistic\nrealization of 2‐chlorobutane racemization process in DMF solution’\, Chem. Phys. Lett. 583\, (2013)\n80‐86.\n[2] Nagaoka\, M.\, et al. ‘Computational molecular technology toward macroscopic chemical\nphenomena: Red Moon methodology and its related applications’\, In Yamamoto H.\, Kato T. (Eds.)\,\nMolecular Technology\, Vol. 3: Materials Innovation\, 201 Weinheim: Wiley‐VCH (2019) 201‐234.\n[3] e.g. (a) Bouibes\, A. Sakaki\, N. Nagaoka\, M.\, ‘Microscopic analysis of mechanical stability of SEI layer\nstructure depending on FEC additive concentration in Na‐ion batteries: Maximum appearance in\nVickers hardness at the lower FEC concentration\,’ ACS Omega 8(19) (2023) 16570‐16578; (b)\nBouibes\, A. Takenaka\, N. Fujie\, T. Kubota\, K. Komaba\, S\, Nagaoka\, M.\, ‘Concentration effect of the\nfluoroethylene carbonate on formation of solid electrolyte interphase layer in sodium‐Ion batteries’\,\nACS Appl. Mater. Interfaces 10(34)\, (2018) 28525‐28532.\n[4] e.g. (a) Kanesato\, S.\, Yasoshima\, K.\, Misawa\, N.\, Matsumoto\, K.\, Suzuki\, Y.\, Koga\, N.\, Nagaoka\, M.\,\n‘Atomistic chemical elucidation of the higher‐rate reaction mechanism in Hf‐pyridyl amidocatalyzed\ncopolymerization of ethene and 1‐octene: Application of Red Moon simulation with\npolymer propagation diagrams’\, J. Phys. Chem. B 127(36) (2023) 7735‐7747; (b) Matsumoto\, K.\,\nTakayanagi\, M.\, Suzuki\, Y.\, Koga\, N.\, Nagaoka\, M.\, ‘Atomistic chemical computation of olefin\npolymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon\nsimulation’\, J. Comput. Chem. 40(2) (2019) 421‐429.\n[5] Glasser\, F.P.\, Marchand\, J.\, Samson\, E.\, ‘Durability of concrete—Degradation phenomena involving\ndetrimental chemical reactions’\, Cem. Concr. Res.\, 38(2)\, (2008) 226‐246.\n[6] Mohamed\, A. K.\, Bouibes\, A.\, Bauchy\, M.\, Casar\, Z.\, ‘Molecular modelling of cementitious materials:\ncurrent progress and benefits’\, RILEM Tech. Lett.\, 7 (2022) 209‐219.
URL:https://www.lab-lmdc.fr/event/jeudi-du-lmdc-presentation-du-pr-nagaoka-nagoya-university-in-gc-110/
CATEGORIES:Jeudi du LMDC
END:VEVENT
END:VCALENDAR