CCP5 Annual General Meeting 2022

42th edition


Includes also the anniversary 40th edition

Registration closed

About


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.

Key dates

Talk and Poster Submission deadline:15th of August 2022

Registration deadline: 1st of September 2022

Location

Joseph Priestley Building South

School of Applied Sciences

University of Huddersfield,

Queensgate, Huddersfield HD1 3DH

more info in Travel section

Student’s Poster Prize Winners

  1. Mohd Rafie Bin Shaharudin - University of Manchester
  2. Emma Armstrong - University of Sheffield

Organising Committee

  • Dr Marco Molinari, University of Huddersfield
  • Dr David Cooke, University of Huddersfield
  • Dr Alin Elena, STFC Daresbury Laboratory

Registration


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.

Invited Speakers


Programme


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

Travel&Venue


Travel

Instructions to travel to Huddersfield and campus maps are provided here https://www.hud.ac.uk/about/maps/

Venue

Conference Venue is Joseph Priestley South Building no 24 on map

Accommodation

A list of hotels where accommodation can be booked is below

Parking*

The University will not provide parking… Some ideas (but be aware info may be out of date):

  • Spring Wood Street, HD1 4BE - around 10-minute walk to campus. On the university website as nearby parking £2.50 for 5 hours, £4.00 all day.
  • Kingsgate, Venn Street, HD1 6HQ. Again, on the university site as nearby parking, long stay available.
  • Aspley A1 - Off Wakefield Road, opposite Firth Street, and down the road from Premier Inn. This is only a few pounds for the entire day and is probably the closest private car park.
  • Albion Street Rooftop Car Park - 5-minute walk to campus however doesn’t look like many spaces.

Sponsors


Contact


For more information do not hesitate to contact Alin M Elena alin-marin.elena@stfc.ac.uk