“Functional” materials often contain disorder, either static or dynamic. How can computational and experimental communities work together to understand and characterise disordered materials?
Experiment-led and computation-led researchers interested in characterising and developing disordered materials, such as solid electrolytes and hosts containing disordered guests. The focus is on “bulk” materials, rather than surfaces / localised defects, with entropy as the primary source of disorder (temperature-driven dynamics, configurational entropy in glasses). The key experimental technique is solid-state NMR, but presentations involving complementary techniques, e.g. muon SR, PDF etc., are very welcome.
If you have queries about the programme content, please contact a member of the organising committee.
21st August 2023 – Registration opens
20th October 2023 – Extended deadline for oral abstracts.
10th November 2023 – Deadline for in-person registration and payment. Abstracts for posters can be continued to be accepted up to this deadline (subject to room capacity constraints).
Calman Learning Centre, Durham University, UK.
|Thibault Charpentier||CEA Saclay||Boosting NMR-Driven Reverse Monte Carlo Simulations of Glasses with Machine Learning|
|Manuel Cordova||EPFL||Atomic-level structure determination of amorphous molecular solids by NMR|
|Andrew Goodwin||Univ. Oxford||New approaches for interpreting diffuse scattering: from single crystals to amorphous solids|
|Ricardo Grau-Crespo||Univ. Reading||Modelling the NMR spectra of solid solutions: canonical and grand-canonical ensembles, DFT and machine learning|
|Nicholas Hine||Univ. Warwick||Calculation of Absorption and Emission Spectra in Explicit Solvent using Large-Scale DFT and Machine Learned Interatomic Potentials|
|Kim Jelfs||Imperial College||Computational Modelling of Amorphous Microporous Materials|
|Karen Johnston||Univ. Durham||Probing Structural Subtleties in Anti-Perovskite Solid Electrolytes|
|Yaroslav Khimyak||Univ. East Anglia||Understanding phase transitions and nature of disorder in pharmaceutical materials: polymorphs, co-crystals and nano-confined systems|
|Andrew J Morris||Univ. Birmingham||Combining ss-NMR with XAS and first principles calculations to build and verify finite temperature amorphous models|
|Samuli Ollila||Univ. Helsinki||NMRlipids project delivers quality evaluated membrane simulations for data driven applications|
|Elena Patyukova||Univ. Liverpool||Structural disorder in inorganic crystalline materials: a comprehensive analysis|
|Martin Wilkening||Univ. Gratz||Li ion diffusion in disordered materials as seen by NMR|
The full programme with abstracts can be downloaded here as a PDF.
This meeting is in person, but the talks will be live-streamed. Register here to receive the live-streaming link.
|Session 1||Chair: David Quigley (Univ. Warwick)|
|13:30 - 13:35||Welcome|
|13:35 - 14:15||Andrew Goodwin (Univ. Oxford)||Session Introduction + New approaches for interpreting diffuse scattering: from single crystals to amorphous solids|
|14:15 - 14:45||Samuli Ollila (VTT Technical Research Centre of Finland)||NMRlipids project delivers quality evaluated membrane simulations for data-driven applications|
|14:45 - 15:15||Elena Patyukova (Univ. Liverpool)||Structural disorder in inorganic crystalline materials: a comprehensive analysis|
|Session 2||Chair: Paul Hodgkinson (Univ. Durham)|
|16:15 - 16:55||Ricardo Grau-Crespo (Univ. Reading)||Session Introduction + Modelling the NMR spectra of solid solutions: canonical and grand-canonical ensembles, DFT and machine learning|
|16:55 - 17:25||Martin Wilkening (Univ. Graz)||Li ion diffusion in disordered materials as seen by NMR|
|17:25 - 17:55||Manuel Cordova (EPFL)||Atomic-level structure determination of amorphous molecular solids by NMR|
|Session 3||Chair: Frédéric Blanc (Univ. Liverpool)|
|9:00 - 9:40||Thibault Charpentier (Univ. Paris-Saclay)||Session Introduction + Boosting NMR-Driven Reverse Monte Carlo Simulations of Glasses with Machine Learning|
|9:40 - 10:20||Kim Jelfs (Imperial College, London)||Session Introduction + Computational Modelling of Amorphous Microporous Materials|
|10:20 - 10:50||Andrew Morris (Univ. Birmingham)||Combining ss-NMR with XAS and first principles calculations to build and verify finite temperature amorphous models|
|Session 4||Chair: Vasily Oganesyan (Univ. East Anglia)|
|11:50 - 12:20||Nicholas Hine (Univ. Warwick)||Calculation of Absorption and Emission Spectra in Explicit Solvent using Large-Scale DFT and Machine Learned Interatomic Potentials|
|12:20 - 12:50||Yaroslav Khimyak (Univ. East Anglia)||Understanding phase transitions and nature of disorder in pharmaceutical materials: polymorphs, co-crystals and nano-confined systems|
|12:50 - 13:20||Karen Johnston (Univ. Durham)||Probing Structural Subtleties in Anti-Perovskite Solid Electrolytes|
The meeting will primarily be an in-person event, and participants are strongly encouraged to attend in person if possible. However, we recognise that this may not be possible for everyone, and so we will also be live-streaming the talks.
Sign up using this form to receive the link to the live-streaming.
In-person registration is now closed
You can find campus maps and general information on travel to Durham University here. The conference venue is the Calman Learning Centre on the Lower Mountjoy campus area, which can be found through these links to either Google maps or OpenStreetMap.
The most convenient airport for Durham is Newcastle airport (NCL). Allow an hour and half for travel by public transport (metro from NCL to Newcastle Central Station, using an “all zones” (A+B+C) ticket, followed by rail to Durham). Confirm the feasibility of actual travel times, e.g. through Google maps. If this is not practical, a number of taxi companies, e.g. Durham City Airport Taxis, offer pre-booked transfers – expect to pay about £50 each way.
Durham is not especially car friendly. You should be able to park at hotels or nearby city centre car parks. It is recommended to walk from the centre since parking at Lower Mountjoy site is very limited, and you may have to hunt for on-street parking sites on Stockton Road (Sat Nav postcode: DH1 3LE) or nearby streets. If you need to drive up to the Calman Learning Centre, e.g. for deliveries, mobility issues, please contact Paul Hodgkinson to arrange a parking permit.
Plan your travel on the basis that talks will start at 13:30 on Dec 12th and finish at 13:30 on Dec 13th, with buffet lunches immediately preceding the start of talks and at the end of the meeting. The full programme can be found here.
Although formally a city thanks to its cathedral, Durham is a small, safe, easily walkable town. There are several centrally located hotels. Expect to pay about £100 per night, noting that the cheaper options, such as the conveniently central Premier Inn and the slightly less central Travelodge, are generally not available through booking sites. At the luxury end, expect to pay £150 per night at the Hotel Indigo.
If staying for a few nights, you will find a wide variety of food and drink establishments, and do take the opportunity to visit the Norman cathedral!
Please note that UK-based early-career researchers can apply for a travel bursary from the CCP-NC.
Organizers would like to thank our sponsors