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X-ORIGINAL-URL:https://thomasyoungcentre.org
X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
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DTSTART;TZID=Europe/London:20230106T140000
DTEND;TZID=Europe/London:20230106T163000
DTSTAMP:20260412T045823
CREATED:20221129T153444Z
LAST-MODIFIED:20221208T170049Z
UID:3526-1673013600-1673022600@thomasyoungcentre.org
SUMMARY:Machine Learning for Materials: Data-driven materials design (2.0)
DESCRIPTION:G20\, Royal School of Mines\, Imperial College London \n\n\n\n\n\n\n\n\n\n\nMachine Learning for Materials: Data-driven materials design (2.0) Share on X\n\n\n\n\n14:00 Anthony Onwuli – Rapid structure prediction  \n\n\n\n14:20 Chengcheng Xiao – High-throughput screening  \n\n\n\n14:40 Yifan Wu – Bayesian optimisation   \n\n\n\n15:00 Tea and biscuits   \n\n\n\n15:30 Prof. Yousung Jung (KAIST) – Molecular and materials informatics   
URL:https://thomasyoungcentre.org/event/machine-learning-for-materials-data-driven-materials-design-2-0/
CATEGORIES:Main event
ORGANIZER;CN="Aron Walsh":MAILTO:a.walsh@imperial.ac.uk
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230119T130000
DTEND;TZID=Europe/London:20230119T141500
DTSTAMP:20260412T045823
CREATED:20221209T154248Z
LAST-MODIFIED:20221209T172551Z
UID:3554-1674133200-1674137700@thomasyoungcentre.org
SUMMARY:MMM Hub Software Spotlight - LAMMPS
DESCRIPTION:MMM Hub Software Spotlight – LAMMPS Share on X\n\n\n\n\nJoin Zoom Meetinghttps://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09 \n\n\n\nMeeting ID: 997 4649 6587Passcode: TYCSWS \n\n\n\nNicodemo Di Pasquale has been invited to showcase the capabilities of the LAMMPS package from a research perspective\, as well as spending time looking at exactly how the code can be efficiently run in practice – in particular multinode jobs on Young.   \n\n\n\nFuture talks aim to include commonly codes used on Young\, such as Quantum ESPRESSO and Casino and include some emerging technologies such as machine learning with Keras\, Tensorflow and Torch
URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-lammps/
CATEGORIES:Main event
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230126T140000
DTEND;TZID=Europe/London:20230126T160000
DTSTAMP:20260412T045823
CREATED:20221209T155228Z
LAST-MODIFIED:20230110T154940Z
UID:3553-1674741600-1674748800@thomasyoungcentre.org
SUMMARY:TYC Symposium: Modelling Phonons in Materials
DESCRIPTION:TYC Symposium: Modelling Phonons in Materials Share on X\n\n\n\n\nA dynamical view of mechanochemical reactions – Adam Michalchuk\, University of Birminghamhttps://www.birmingham.ac.uk/staff/profiles/chemistry/michalchuk-adam.aspxMechanochemical transformations are phenomenally complex\, spanning many orders of magnitude in scale over length and time. At present\, mechanochemical transformations are being routinely investigated at the macroscopic scale\, but little is understood about the underlying\, elementary stages of these transformations. Using ab initio modeling we are exploring at the atomic scale how a sudden mechanical impact can cause elementary chemical reactions in crystalline solids. Our models are based on the vibrational excitation incited by dynamic mechanical stresses. Rapid redistribution of this vibrational energy is found to cause extensive (and highly transient) heating of crystals\, capable of causing chemical transformations. We will discuss these models and their implications for fundamental studies on mechanochemical transformations. \n\n\n\nThe (other) big bang theory: understanding impact sensitivities of energetic materials – Carole Morrison\, University of EdinburghImpact sensitivity – literally a measure of how hard you need to hit an energetic material to induce detonation – is an important safety metric in energetic materials research. It is a difficult measurement to reliably record\, however\, as it will fluctuate with sample purity\, crystal morphology\, humidity\, temperature and operator experience. This experimental variability motivated our work to devise a purely ab initio predictive model for impact sensitivity\, which requires knowledge of just the crystallographic unit cell\, and access to first principles (DFT) simulation. Having a predictive model is more than just an academic curiosity\, as it allows exploration of structure/property relationships at the most fundamental of levels. This means that the search for new energetics with enhanced safety metrics could be screened for computationally\, long before the synthetic chemist is tasked with making explosive molecules with unknown properties. This lecture will introduce our impact sensitivity predictor model\, and outline some glorious new insights into energetic materials that it allows us to learn. https://www.chem.ed.ac.uk/staff/academic-staff/professor-carole-morrison  \n\n\n\nUnderstanding and controlling the heat transport in thermoelectric materials – Jonathan Skelton\, University of ManchesterAround 60 % of the energy used globally is wasted as heat\, with clear implications for climate change. Thermoelectric generators (TEGs) can be used to recycle waste heat by harnessing the Seebeck effect in a thermoelectric material to extract electrical energy from a temperature gradient. An ideal TE requires a high Seebeck coefficient and electrical conductivity together with a low thermal conductivity. However\, compared to the electrical properties the heat transport through the lattice vibrations (phonons) is less well understood. The lattice thermal conductivity can be modelled using techniques such as the single-mode relaxation-time approximation\, and such calculations have proven valuable for understanding the low thermal conductivity in flagship TEs such as PbTe and SnSe. In this talk\, we will discuss how calculations can be used to establish the physical origin of the suppressed heat transport in materials with low thermal conductivity\, and we will demonstrate how this insight can be applied to identify new high-performance TEs and structural modifications to control the heat transport in existing materials.https://www.research.manchester.ac.uk/portal/jonathan.skelton.html
URL:https://thomasyoungcentre.org/event/tyc-symposium-modelling-phonons-in-materials-2/
LOCATION:XLG1 Lecture Theatre\, Christopher Ingold Building\, 20 Gordon Street\, London\, WC1H 0AJ\, United Kingdom
CATEGORIES:Main event
ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230130T150000
DTEND;TZID=Europe/London:20230130T170000
DTSTAMP:20260412T045823
CREATED:20221208T165032Z
LAST-MODIFIED:20230117T164334Z
UID:3546-1675090800-1675098000@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Electron and Energy Transfer in Molecules and Materials - Troy Van Voorhis\, MIT
DESCRIPTION:TYC Highlight Seminar: Electron and Energy Transfer in Molecules and Materials – Troy Van Voorhis Share on X\n\n\n\n\nElectron and Energy Transfer in Molecules and Materials – Troy Van Voorhis – Massachusetts Institute of Technology \n\n\n\nElectronic reactions play a key role in understanding a host of physical processes – electron transfer reactions that power electrochemistry\, energy transfer reactions that drive photosynthesis and electron spin dynamics that govern magnetism\, just to name a few. In this talk\, we will discuss the utility of diabatic electronic states in qualitatively and quantitively describing these reactions. In particular\, we will highlight the development of constrained DFT as a technique for modern simulations of these fascinating systems. We will show how this picture leads to a unified description of electron transfer in photochemistry\, energy transfer in molecular films and triplet upconversion in hybrid organic/inorganic devices.  \n\n\n\nVenue: Bentham House LG17 Lecture Room\, 4-8 Endsleigh Gardens\, London WC1H 0EG \n\n\n\n\nTroy Van Voorhis
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-electron-and-energy-transfer-in-molecules-and-materials-troy-van-hoorhis/
CATEGORIES:Main event
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
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