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X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
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DTSTART;TZID=Europe/London:20210614T140000
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SUMMARY:CCP5++ Software Seminar Series: Sampling\, detecting\, and analysing collective arrangements in atomistic simulations
DESCRIPTION:Matteo Salvalaglio\n\n\n\nThomas Young Centre and Department of Chemical Engineering\, University College London \n\n\n\nAbstract: The synthesis of crystalline materials by precipitation from solution is a phenomenon at the heart of many technological and natural processes\, ranging from biomineralisation to the production of active pharmaceutical ingredients. The properties of macroscopic crystals are inherently determined by their structure and morphology\, two products of the atomistic-scale arrangement of building blocks emerging and propagating during crystal nucleation and growth. Molecular dynamics simulations offer a direct insight into the fundamental processes underpinning the assembly of building blocks (atoms or molecules) and into the stability of the structures emerging from such assembly. However\, to exploit the potential of atomistic simulations\, it is critical to overcome the timescale limitations associated with rare events\, perform simulations in conditions resembling macroscopic systems (i.e. constant driving force)\, and systematically identify the structure of assemblies emerging from simulation. \n\n\n\nIn this seminar\, I will discuss methods to sample\, detect\, and analyse the collective arrangement of crystal building blocks based on the definition of collective variables and on the application of clustering algorithms. To this aim\, I will illustrate two applications\, both featuring prominent use of PLUMED [Tribello et al. Computer Physics Communications 185 (2)\, 604-613\, 2014]\, including i. the characterisation of dense liquid-like clusters at graphite-NaCl(aq) interfaces [Finney et al. arXiv 2021\, https://arxiv.org/abs/2104.11773]\, and ii.  the systematic application of enhanced sampling and clustering algorithms to improve the prediction of polymorphism in molecular crystals [Francia et al. Crystal Growth and Design\, 2020Registration required\, and please help us by feeling in the optional survey.
URL:https://thomasyoungcentre.org/event/ccp5-software-seminar-series-sampling-detecting-and-analysing-collective-arrangements-in-atomistic-simulations/
LOCATION:Online
CATEGORIES:Main event
ATTACH;FMTTYPE=image/png:https://thomasyoungcentre.org/wp-content/uploads/2021/05/CCP5.png
ORGANIZER;CN="Karen Stoneham / Hafiza Bibi":MAILTO:tyc-administrator@ucl.ac.uk
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CREATED:20210524T122138Z
LAST-MODIFIED:20210524T125203Z
UID:70-1621857600-1621857600@thomasyoungcentre.org
SUMMARY:NEW: TYC Careers Talks - Engineering Analysis and High-Performance Computing (HPC) at UKAEA
DESCRIPTION:The Thomas Young Centre and UCL Women in Physics & Astronomy group are very excited to bring you the first in a set of careers talks.  To kick of the series we are very pleased to host a panel of representatives from the UK Atomic Energy Authority (UKAEA).  We encourage all of our TYC members to attend\, and particularly those members from less well-represented groups. \n\n\n\nFusion energy is entering a golden age\, with more public and private reactors being built than ever before\, and the United Kingdom Atomic Energy Authority (UKAEA) is at the forefront of international research and development.  \n\n\n\nWe operate two world leading experiments\, JET and MAST Upgrade\, that are paving the way for future fusion power plants\, and are both undergoing the most exciting phases of their operational histories. \n\n\n\nFusion research and development is heavily dependent on the two related disciplines of Engineering Analysis and High-Performance Computing (HPC)\, and with this online event we will be showcasing the work of our specialists in these areas\, as well as discussing the benefits of working at UKAEA. There will be opportunity to ask questions of our panellists and to get into contact for careers information. \n\n\n\nTopic: TYC Careers Talks \n\n\n\nMeeting ID: 991 4638 9027Passcode: TYCCareers
URL:https://thomasyoungcentre.org/event/new-tyc-careers-talks-engineering-analysis-and-high-performance-computing-hpc-at-ukaea/
LOCATION:Online
CATEGORIES:Main event
ATTACH;FMTTYPE=image/png:https://thomasyoungcentre.org/wp-content/uploads/2021/05/2020-landscape-1-1.png
ORGANIZER;CN="Karen Stoneham / Abbie Bray":MAILTO:tyc-administrator@ucl.ac.uk
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