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Supercomputer modelling of advanced materials - POSTPONED

Discussion meeting

Location

The Royal Society, London, 6-9 Carlton House Terrace, London, SW1Y 5AG

Overview

This meeting is postponed. More details to follow.

Scientific discussion meeting organised by Professor Scott Woodley, Professor Richard Catlow FRS, Professor Nora De Leeuw and Professor Angelos Michaelides.

The Royal Society, London

The 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.

The schedule of talks and speaker biographies is available below. Speaker abstracts will be available closer to the meeting date. Recorded audio of the presentations will be available on this page after the meeting has taken place. Meeting papers will be published in a future issue of Philosophical Transactions of the Royal Society A

Attending the event

This meeting is postponed. More details to follow.

Enquiries: contact the Scientific Programmes team

Schedule of talks

14 September

09:00-13:30

Nucleation and crystal growth

4 talks Show detail Hide detail

Chairs

Professor Angelos Michaelides, University College London, UK

09:05-09:35 Hard problems in soft matter simulation

Professor Daan Frenkel ForMemRS, University of Cambridge, UK

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09:35-09:45 Discussion

09:45-10:15 A Game of Order Parameters: Calculating the uncertainty of crystal nucleation rates in the context of molecular simulations

Dr Gabriele Cesare Sosso, UCL, UK

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10:15-10:30 Discussion

11:00-11:30 TBC

11:30-11:45 Discussion

11:45-12:15 Computational exploration of speciation to growth of biominerals

Professor Julian Gale, Curtin University, Australia

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12:15-12:30 Discussion

12:30-13:30 Lunch

13:30-18:00

Biomaterials

3 talks Show detail Hide detail

Chairs

Professor Nora de Leeuw, Cardiff University, UK

13:30-14:00 Methods for large length scales and timescales

Professor Michael Payne, University of Cambridge, UK

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14:00-14:15 Discussion

14:15-14:45 Multiscale modeling in tissue engineering and cancer scaffolds

Dr Kalpana Katti, North Dakota State University, USA

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14:45-15:00 Discussion

15:00-15:30 Tea

15:30-16:00 Understanding structure-property relations in biological and bio-inspired molecular crystals from first principles

Professor Leeor Kronik, Weizmann Institute of Science, Israel

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16:00-16:15 Discussion

16:15-18:00

Poster session

15 September

09:00-13:30

Structure Prediction

4 talks Show detail Hide detail

09:00-09:30 Energy landscapes for predictive modelling of complex materials

Professor David Wales FRS, University of Cambridge, UK

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09:30-09:45 Discussion

09:45-10:15 Structure prediction in low dimensions

Professor Christian Schoen, Max Planck Institute for Solid State Research, Germany

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10:15-10:30 Discussion

10:30-11:00 Coffee

11:00-11:30 TBC

11:30-11:45 Discussion

11:45-12:15 Computational discovery of molecular materials

Dr Kim Jelfs, Imperial College London, UK

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12:15-12:30 Discussion

12:30-13:30 Lunch

13:30-17:00

Reactivity and catalysis

3 talks Show detail Hide detail

Chairs

Professor Richard Catlow FRS, University College London, UK

13:30-14:00 Ab initio free energy simulations with chemical accuracy for advance materials

Professor Joachim Sauer ForMemRS, Humboldt University, Germany

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14:00-14:15 Discussion

14:15-14:45 Operando modeling of functional nanoporous materials

Professor Veronique Van Speybroeck, Ghent University

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14:45-15:00 Discussion

15:00-15:30 Tea

15:30-16:00 TBC

16:00-16:15 Discussion

16:15-17:00 Panel Discussion

Related events

Supercomputer modelling of advanced materials - POSTPONED

14 – 15 September 2020

The Royal Society, London 6-9 Carlton House Terrace London SW1Y 5AG UK
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