The CCP5 Annual General Meeting to celebrate the 40th anniversary of CCP5 will be held at the University of Huddersfield (West Yorkshire), lunchtime to lunchtime Monday 5 Sept to Wednesday 7 Sept 2022, sponsored by CCP5, the RSC Statistical Mechanics & Thermodynamics Group and the University of Huddersfield. The conference aims to showcase talks from the modelling community with new members and PhD students particularly encouraged to submit talks and posters. We have excellent invited speakers. There will be contributed talks (12 min + 3 min questions) and poster sessions. Each delegate can submit abstracts for both talks and posters. Abstract submission closes on July 1 and registration on August 1. The fee for the AGM is £100, which includes all meals (lunches and dinners) and refreshments.
Fees: £100 flat fee.
Talk and Poster Submission deadline:15th of August 2022
Registration deadline: 1st of September 2022
Joseph Priestley Building South
School of Applied Sciences
University of Huddersfield,
Queensgate, Huddersfield HD1 3DH
more info in Travel section
Registration is open, no payments till 1st of August 2022!
For registration and abstract submission(contributed talks and posters), please follow the link here. We strongly encourage everyone to submit a poster even if applies for a talk.
Please note the registration is handled by STFC.
Full programme and abstract available for download in pdf here
Day 1 - September 5th | Title | Location |
---|---|---|
12:00 - 12:45 | Arrival / Registration / Lunch | Student Hub JPS |
12:45 - 13:00 | Start - Welcome Address | |
13:00 - 13:30 | Prof Paola Carbone - University of Manchester -Present and future of CCP5 | |
13:30 - 14:00 | Prof John Harding - University of Sheffield - What can simulation teach us about crystallisation from solution | |
14:00 - 14:15 | Pavel Stishenko - University of Cardiff - Predicting thermodynamic properties of adsorption monolayers with lattice models | |
14:15 - 14:30 | Prof Natalia Martsinovich - University of Sheffield - Modelling mineral-organic interactions: Adsorption of organic molecules and biomolecules on the alpha-Al2O3 (0001) surface | |
14:30 - 14:45 | Xue Yong - University of Sheffield - A first-principles study on the absorption of phosphate on oxygenated graphene | |
14:45 - 15:00 | Arun Chind - Proshen Health & Risk Consulting Ltd. - Time Series Decomposition of Spontaneous Urinary Bladder Activity: connecting statistical mechanics with the thermodynamics of contractile hollow viscera | |
15:00 - 16:00 | Refreshments | Student Hub JPS |
16:00 - 16:30 | Dr Jerry Winter - Unilever - Opportunities and Challenges in Formulation Modelling | |
16:30 - 17:00 | Prof. Alison Walker - University of Bath- Multiscale modelling of perovskite solar cells | |
17:00 - 17:15 | Dr Joseph Flitcroft - University of Manchester - Lattice Dynamics of Uranium Dinitride (UN2) | |
17:15 - 17:30 | Owain Beynon - University of Cardiff - Computational Study of the Formation of Sn-BEA for Liquid Phase Catalysis | |
17:30 - 17:45 | Mahmoud Attia - CEA Paris - Multiscale Modeling of lithium diffusion and NMR properties solid state electrolytes | |
17:45 - 18:00 | Reetu Reetu - University of Sheffield - On the formation of C2H4O isomers on dust surfaces in the ISM | |
18:00 - 20:00 | Poster Session 1 | Student Hub JPS |
20:00 - | Buffet Dinner | The Keys Kitchen & Coffee House |
Day 2 - September 6th | ||
9:00 - 9:30 | Prof Sir Richard Catlow - Univeristy College London - Simulation as a tool in materials Chemistry and Physics | |
9:30 - 10:00 | Dr Karen Johnston- University of Strathclyde - Optimisation of sustainable plastics by tuning the filler-polymer interface | |
10:00 - 10:15 | Rhiannon Morris - - Modelling Organic-Inorganic Interfaces of Urinary Calculi | |
10:15 - 10:30 | Stephen Yeandel - University of Sheffield - Interfacial Free Energies from MD Simulations: Application to CaSO4·xH2O | |
10:30 - 10:45 | Emma Armstrong - University of Sheffield - Interfacial Free Energies of Calcium Carbonate with Water from Atomistic Simulations | |
10:45 - 11:30 | Refreshments | Student Hub JPS |
11:30 - 12:00 | Prof. Steve Parker - University of Bath - Atomistic Modelling of Interfaces | |
12:00 - 12:15 | Minh Khoa Ta - University of Huddersfield - A DFT study on the stability and vibrational fingerprint of phosphate species on the surfaces of Ceria | |
12:15 - 12:30 | Dr Jonathan Skelton - University of Manchester - How does lattice thermal conductivity “work”? Insight from first-principles calculations | |
12:30 - 12:45 | Omar-Farouk Adesisa - University of Warwick - Exploring the phase behaviour of Hard-Sphere Dimers. | |
12:45 - 13:00 | George Marchant - University of Warwick - Determining the Phase Diagram of a Machine-Learned Carbon Potential via Nested Sampling | |
13:00 - 14:00 | Lunch | Student Hub JPS |
14:00 - 14:30 | Prof. Bill Smith - CCP5 - The history of CCP5 | |
14:30 - 15:00 | Dr Livia Bartok-Partay - University of Warwick - Nested sampling: what can we learn about an interatomic potential? | |
15:00 - 15:15 | Yuhan Wang - University College London - Using molecular dynamics simulation to predict the aggregation propensity of mAb formulations & accelerate development | |
15:15 - 15:30 | Mohd Rafie Bin Shaharudin - University of Manchester - The role of surface ionisation and topology in the hydration-induced swelling of Graphene Oxide (GO) membranes | |
15:30 - 15:45 | Prof James Elliott - University of Cambridge - Topological network analysis of thin ionomer membranes | |
15:45 - 16:30 | Refreshments | Student Hub JPS |
16:30 - 16:45 | Lois Smith - University of Manchester - Towards High-throughput simulations of polymers plasticizers | |
16:45 - 17:00 | Nathan Wood - University of Huddersfield - Composites made of Polyaniline and SrTiO3: Thermoelectric Abilities | |
17:00 - 17:15 | Dr Ioan-Bogdan Magdau - University of Cambridge - Machine Learning Force Fields for Multicomponent Organic Liquids: Applications for Battery Electrolytes. | |
17:15 - 17:30 | Dr Edward Smith - Brunel University of London - Liquids Molecular Fluid Dynamics | |
17:30 - 18:00 | Prof. Kostya Trachenko -Queen Mary University of London –Properties of condensed matter from fundamental physical constants | |
18:00 - 20:00 | Poster Session 2 | Student Hub JPS |
20:00 - 23:59 | Conference Dinner | The Keys Kitchen & Coffee House |
Day 3 - September 7th | ||
9:00 - 9:30 | Prof. Neil Allan - University of Bristol - Diffusion in Oxides and Halides – Insights and Surprises from Simulations | |
9:30 - 9:45 | Thomas Smith - University of Huddersfield - A first-principles study of the impact of Frenkel and Schottky defects on the thermal properties of ceria | |
9:45 - 10:00 | Ioanna Pallikara - University of Manchester - High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation | |
10:00 - 10:15 | Vittoria Fantauzzo - University of Sheffield- Alkali metal nitrates: a new model for crystallisation | |
10:15 - 10:45 | Prof. Flor Siperstein - University of Manchester - Epoxy-resins: insights from molecular simulations for the development of better coatings | |
11:00 - 11:30 | Refreshments | Student Hub JPS |
11:30 - 12:00 | Dr Happy Sithole - NICIS - CHPC - South Africa- Materials Modelling Activities at CHPC: Collaboration with CCP5 | |
12:00 - 12:15 | Zixuan Wei - University of Manchester - Wettability of graphite under 2D confinement | |
12:15 - 12:30 | Dr David Cooke - University of Huddersfield - Ethylenediamine series as additives to control the morphology of magnetite | |
12:30 - | Concluding remarks | |
13:00 - 14:00 | Departure | Student Hub JPS |
Instructions to travel to Huddersfield and campus maps are provided here https://www.hud.ac.uk/about/maps/
Conference Venue is Joseph Priestley South Building no 24 on map
A list of hotels where accommodation can be booked is below
The University will not provide parking… Some ideas (but be aware info may be out of date):
Organizers would like to thank our sponsors
For more information do not hesitate to contact Alin M Elena alin-marin.elena@stfc.ac.uk