BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//THOMAS YOUNG CENTRE - ECPv6.15.17//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:THOMAS YOUNG CENTRE
X-ORIGINAL-URL:https://thomasyoungcentre.org
X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:Europe/London
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20210328T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20211031T010000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20220327T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20221030T010000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20230326T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20231029T010000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220606T090000
DTEND;TZID=Europe/London:20220607T170000
DTSTAMP:20260412T182752
CREATED:20220428T105119Z
LAST-MODIFIED:20220503T120555Z
UID:2864-1654506000-1654621200@thomasyoungcentre.org
SUMMARY:Supercomputer modelling of advanced materials
DESCRIPTION:Water droplet on graphene simulated by first-principle quality machine learning potentials. Image credit: Christoph Schran.\n\n\n\n\nSupercomputer modelling of advanced materials Share on X\n\n\n\n\nScientific discussion meeting organised by Professor Scott Woodley\, Professor Sir Richard Catlow FRS\, Professor Nora H de Leeuw and Professor Angelos Michaelides. \n\n\n\nThe development of advanced materials is of central importance in key scientific and industrial areas\, including energy\, catalysis and quantum technologies. High end computing and data science offer unprecedented opportunities for predictive modelling of complex materials. The meeting will explore the scientific and methodological challenges in the field\, focusing on structure prediction\, nucleation and crystal growth\, biomaterials and catalysis. \n\n\n\nThe schedule of talks and speaker biographies will be available soon. Speaker abstracts will be available closer to the meeting date. Meeting papers will be published in a future issue of Philosophical Transactions of the Royal Society A. \n\n\n\nPoster session\n\n\n\nThis event will feature a poster session on 6 June 2022. The posters will be selected by the organisers of the meeting. If you are interested in submitting a poster for consideration please send a title\, list of authors and a 200-word abstract\, in the third person with no references nor pictures\, to scientific.meetings@royalsociety.org with subject line ‘Supercomputer modelling of advanced materials – poster abstract’ by 13 May 2022. Please note the poster presenters should register to attend the meeting before they send us a poster abstract. \n\n\n\nAttending this event\n\n\n\nThis meeting is intended for researchers in relevant fields. \n\n\n\nFree to attendBoth in-person and online attendance availableLimited places\, advance registration essential\n\n\n\nEnquiries: contact the Scientific Programmes team. \n\n\n\nhttps://royalsociety.org/science-events-and-lectures/2022/06/supercomputer-modelling/
URL:https://thomasyoungcentre.org/event/supercomputer-modelling-of-advanced-materials-2/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/png:https://thomasyoungcentre.org/wp-content/uploads/2022/04/Supercomputer-event-June-22.png
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220608T085500
DTEND;TZID=Europe/London:20220609T163000
DTSTAMP:20260412T182752
CREATED:20220428T102829Z
LAST-MODIFIED:20220503T120508Z
UID:2842-1654678500-1654792200@thomasyoungcentre.org
SUMMARY:Software solutions to the challenges of materials modelling
DESCRIPTION:Carbon cluster and fullerene formation from molecular dynamics simulations\, performed using the GAP-20 machine learning model. Credit: Patrick Rowe\n\n\n\n\nSoftware solutions to the challenges of materials modelling Share on X\n\n\n\n\nSatellite meeting organised by Professor Scott Woodley\, Professor Sir Richard Catlow FRS\, Professor Nora H de Leeuw and Professor Angelos Michaelides. \n\n\n\nOverview\n\n\n\nSatellite meeting organised by Professor Scott Woodley\, Professor Sir Richard Catlow FRS\, Professor Nora H de Leeuw and Professor Angelos Michaelides. \n\n\n\nIn the Discussion meeting the aim is to discuss the challenges and achievements in materials modelling that will and have been enabled by High End Computer (HEC) resources. The Satellite meeting will move on to the software solutions recently developed and still required in order to effectively exploit HEC to address the scientific challenges identified during the Discussion meeting. \n\n\n\nMore information about the schedule of talks and speaker biographies will be available soon. Speaker abstracts will be available closer to the meeting date.  \n\n\n\nPoster session/talk submission\n\n\n\nThe event will feature a poster session on 8 June 2022. The organisers would like to invite submissions for short talks and posters. The talks should cover research in the area of the meeting and are expected to be 25 minutes. If you are interested in submitting a talk or poster abstract for consideration please send a title and a 200-word abstract\, in the third person with no references nor pictures\, to scientific.meetings@royalsociety.org with subject line ‘Software solutions to the challenges of materials modelling’ by 25 April 2022. Please note you should register to attend the event before submitting a talk or poster abstract. \n\n\n\nAttending this event\n\n\n\nThis meeting is intended for researchers in relevant fields. \n\n\n\nFree to attend (attendees can only join in-person)Limited places\, advance registration essential (more information about registration will be available soon)\n\n\n\nEnquiries: contact the Scientific Programmes team. \n\n\n\nhttps://royalsociety.org/science-events-and-lectures/2022/06/materials-modelling/
URL:https://thomasyoungcentre.org/event/software-solutions-to-the-challenges-of-materials-modelling/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/04/Supercomputer-event-June-22.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220623T113000
DTEND;TZID=Europe/London:20220623T140000
DTSTAMP:20260412T182752
CREATED:20220428T101830Z
LAST-MODIFIED:20220623T094437Z
UID:2847-1655983800-1655992800@thomasyoungcentre.org
SUMMARY:Atomistic view on structures and processes in electrochemical energy conversion and storage from first principles
DESCRIPTION:Atomistic view on structures and processes in electrochemical energy conversion and storage from first principles Share on X\n\n\nAxel GroßInstitute of Theoretical Chemistry\, Ulm University\, 89069 Ulm/GermanyHelmholtz Institute Ulm (HIU) Electrochemical Energy Storage\, 89081 Ulm/Germany \n\n\n\nRoom B10\, White City Campus\, Wood Lane – Imperial College London and hybrid \n\n\n\n \n\n\n\n \n\n\n\nAbstract: Electrochemical energy storage and conversion is of critical importance for our future sustainable\, environmentally friendly energy supply. Due to this importance\, significant research and development efforts are undertaken worldwide in order to improve our understanding of electrochemical processes at electrolyte/electrode interfaces and to develop more efficient electrochemical devices such as electrocatalysts\, fuel cells and batteries. Many concepts still used today in electrochemistry are rooted in insightful thermodynamical concepts developed more than one century ago. Thermodynamics is a field that deals with measurable macroscopic physical quantities\, but a full understanding of the nature of these quantities requires a connection to microscopic properties via statistical mechanics. In this talk\, I will try to illustrate this connection using recent examples of first-principles studies addressing structures and processes in electrocatalysis and batteries on the atomic level. \n\n\n\nThe atomistic modelling of electrochemical interfaces between liquid electrolytes and electrodes requires to perform appropriate statistical averages to capture the liquid nature of electrolytes. Fortunately\, due to the increase in computer power and the development of more efficient first-principles codes\, it has nowadays become possible to perform these averages based on ab initio molecular dynamics simulations. I will address the recent progress in our understanding of the interfaces between aqueous electrolytes and metal electrodes [1]\, but also present examples how stable adsorbate structures can be derived based on grand-canonical concepts [2]. \n\n\n\nIn the second part\, I will focus on structures and processes in batteries from an atomistic perspective. I will particularly use the concept of descriptors to relate materials properties to desired or undesired functional properties of these materials. It will be shown that dendrite growth in batteries might be related to the height of metal self-diffusion barriers [3]. Furthermore\, I will show that the competition between coordination and bond length that governs the ionic site preference in spinel compounds upon trigonal distortions can only be understood by also taking covalent interactions into account [4]. This has led to the identification of a descriptor for the ion mobility in crystalline battery electrodes and solid electrolytes [5]\, that combines ion radii\, oxidations states and the difference in the electronegativity of the migrating cations and the anions of the host lattice\, resulting in linear scaling relations between the height of the migration barrier and this descriptor. \n\n\n\nLiterature: \n\n\n\n[1] Axel Groß and Sung Sakong\, Chem. Rev. 2022\, DOI: 10.1021/acs.chemrev.1c00679[2] Axel Groß\, Curr. Opin. Electrochem. 2021\, 27\, 100684.[3] M. Jäckle\, K. Helmbrecht\, M. Smits\, D. Stottmeister\, A. Groß\, Energy Environ. Sci. 2018\, 11\, 3400.[4] M. Sotoudeh\, M. Dillenz\, A. Groß\, Adv. Energy Sustainability Res. 2021\, 2\, 2100113.[5] Mohsen Sotoudeh and Axel Groß\, JACS Au 2022\, 2\, 463–471
URL:https://thomasyoungcentre.org/event/atomistic-view-on-structures-and-processes-in-electrochemical-energy-conversion-and-storage-from-first-principles/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/04/index.jpg
END:VEVENT
END:VCALENDAR