| 17:00 – 19:00 | Registration, Chancellor’s Building Foyer |
| 19:00 – 20:00 | Dinner, Comus Restaurant |
| 07:30 – 08:45 | Breakfast, Comus Restaurant |
| 08:50 – 09:00 | Introductory remarks – R A Jackson |
| Session 1 – Chair: R A Jackson | |
| 09:00 – 10:00 | M J Gillan (UCL) |
| The first-principles statistical mechanics of materials | |
| 10:00 – 10:30 | M Nolan (TCD) |
| The electronic structure of surfaces and defects in ceria | |
| 10:30 – 11:00 | Coffee, Chancellor’s Building Foyer |
| 11:00 – 11:30 | P Martin (Bath) |
| Computer modelling of the structure and oxygen mobility at ceria surfaces | |
| 11:30 – 12:00 | J-C Chen (NTU, Taiwan) |
| Molecular dynamics simulation of self-diffusion in 2/1-mullite and sillimanite | |
| 12:00 – 12:30 | J Harding (Sheffield) |
| Simulating bulk and surface processes in ceramics using temperature-accelerated dynamics | |
| 12:30 – 13:30 | Lunch, Comus Restaurant |
| Session 2 – Chair: P M Rodger | |
| 14:00 – 15:00 | D C Rapaport (Bar-Ilan University, Israel) |
| Ab initio approach to hydrodynamic instability via molecular dynamics | |
| 15:00 – 15:30 | D M Heyes (Surrey) |
| Soft particle liquids | |
| 15:30 – 16:00 | Tea, Chancellor’s Building Foyer |
| 16:00 – 16:30 | D Michel (SHU) |
| Computer simulations of self-assembling amphiphilic systems | |
| 16:30 – 17:00 | B Leimkuhler (Leicester) |
| Partial thermostatting of coarse-grained molecular dynamics | |
| 17:00 – 19:00 | Poster Session & Drinks Reception, Chancellor’s Building Foyer |
| 19:00 – 20:00 | Dinner, Comus Restaurant |
| 07:30 – 09:00 | Breakfast, Comus Restaurant |
| Session 3 – Chair: D M Heyes | |
| 09:00 – 10:00 | N Quirke (Imperial) |
| Simulating nanoflows | |
| 10:00 – 10:30 | J Anwar (Bradford) |
| A robust and accurate method for free energy calculation of charged molecular systems | |
| 10:30 – 11:00 | Coffee, Chancellor’s Building Foyer |
| 11:00 – 11:30 | M B Sweatman (Strathclyde) |
| A self-referential Monte Carlo method for calculating the free energy of crystalline solids | |
| 11:30 – 12:00 | R L Davidchack (Leicester) |
| Determining crystal-melt interfacial free energy via computer simulation | |
| 12:00 – 12:30 | Discussion and general questions session |
| 12:30 – 13:30 | Lunch, Comus Restaurant |
| Session 4: Chair: D J Willock | |
| 14:00 – 15:00 | D W Lewis (UCL) |
| Hydrated zeolites - modelling the effect of pressure and water content | |
| 15:00 – 15:30 | G Sastre (Valencia) |
| A computational study on the role of fluoride in the synthesis of SSZ-23 zeolite | |
| 15:30 – 16:00 | Tea, Chancellor’s Building Foyer |
| 16:00 – 16:30 | E A Pidko (TUE) |
| The DFT study of propane and oxygen individual and co- adsorption by alkaline-earth zeolites | |
| 16:30 – 17:00 | J Fearon (TCD) |
| Understanding catalytic selectivity from first principles: C=O and C=C moieties on Pt and PtSn {111} surfaces | |
| 17:00 – 17:30 | J Elliott (Cambridge) |
| Multi-scale modelling of minimally hydrated short-side chain perfluorosulphonic acid membranes for fuel cell applications | |
| 17:30 – 18:00 | CCP5 AGM |
| 18:00 – 18:30 | CCP5 Executive Committee Meeting |
| 19:00 – 19:30 | Pre-dinner drinks, Great Hall , Keele Hall |
| 19:30 – 23:00 | Conference Dinner, Salvin Room, Keele Hal |
| 07:30 – 09:00 | Breakfast, Comus Restaurant |
| Session 5 – Chair: J H Harding | |
| 09:00 – 09:30 | T Youngs (Belfast) |
| Derivation of an accurate forcefield for ionic liquid simulation | |
| 09:30 – 10:00 | A Wynveen (Imperial) |
| Interactions of polarisable media in water solutions: a molecular dynamics study | |
| 10:00 – 10:30 | P M Rodger (Warwick) |
| Direct molecular simulations of hydrate nucleation | |
| 10:30 – 11:00 | Coffee, Chancellor’s Building Foyer |
| 11:00 – 11:30 | T Kraska (Köln) |
| Molecular dynamics simulation of homogeneous nucleation from the vapour phase | |
| 11:30 – 12:00 | D J Cooke (Cambridge) |
| Towards modelling the biological-mineralogical interface | |
| 12:00 – 12:30 | Discussion and general questions session |
| 12:30 – 13:30 | Lunch, Comus Restaurant |
| 14:00 – 16:00 | CCP5 DL-MESO Executive Committee Meeting |