CCP5 2007 : "Multiscale Modelling"

New Hall, Cambridge, 29th-31st August 2007





Invited Speakers


Local Info


The draft oral programme below. Meeting will begin at lunchtime on 29th, and finish early afternoon on 31st. Accommodation is included in registration fee for 29th and 30th only, but extra accommodation can be arranged for those who are travelling far on either 28th or 31st August. Please contact the local organiser in this case.

Wednesday 29th August 2007

Arrival and registration (a buffet lunch will be provided)

Overview and scope of meeting (Dr. James Elliott, Cambridge)


First Session - Multiscale Particulate Modelling
Chairman: Dr. James Elliott

13:30-14:30 Multiscale Calculations in Nanohydrodynamics, and Alternatives Using Massive MD Simulations (Prof. Berni Alder, LANL and UC Davis)

14:30-15:00 Using Granular Dynamics to Explore Length Scales in Static and Dynamic Configurations of Pharmaceutical Particulate Systems (Dr Meenakshi Dutt, University of Cambridge)

15:00-15:30 Determination of Fracture Toughness of Aluminium Oxide by using Distinct Element Method (Mr Serkhan Nohut, Hamburg University of Technology)

Discussion and coffee

Second session - Polymers and Interfaces
Chairman: Prof. Berni Alder

16:00-16:30 Brownian Dynamics Simulations of Associating Diblock Copolymers (Prof. David Heyes, University of Surrey)

16:30-17:00 Molecular Secrets of Membrane Barrier Modulators (Prof. Jamshed Anwar, University of Bradford)

17:00-17:30 Atomistic Simulation of Ethanol-Water Mixtures in Contact with CaCO3 Surfaces (Dr. David Cooke, University of Cambridge)

17:30-18:00 Modelling the Interaction between Titania Surfaces and a Strong-Binding Peptide in Water (Mr. Adam Skelton, University of Warwick)

Summary discussion and close
Informal Dinner (BBQ if weather permits)

Thursday 30th August 2007


Third session - Multiscale Modelling of Soft Matter
Chairman: Prof. David Heyes

09:00-10:00 Scale Bridging Simulations of Soft Matter (Prof. Dr. Kurt Kremer, MPI Mainz)

10:00-10:30 Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo (Prof. Martin Lisal, Czech Acad. Sci.)

11:00-11:30 Multiscale Modelling of Specific Adsorption of DNA Molecule to the Surface of Self-Assembled Monolayers (Dr. Maria Sushko, UCL)

First Poster session (refreshments sponsored by Molecular Simulation)
Buffet lunch

Fourth session - Functional, Metallic and Electronic Materials I
Chairman: Prof. John Harding

13:30-14:30 Many-Scale and Multi-Scale Modeling in Computational Nanoscience (Prof. Peter Cummings, Vanderbilt University)

14:30-15:00 Multiscale Computational Modeling of Martensitic Transformation in Ni-based Shape-Memory Alloys (Prof. Ken-ichi Saitoh, Northwestern University)

15:00-15:30 Metadynamics Simulations of Crystal Nucleation and Growth (Dr David Quigley, University of Warwick)

Coffee and discussion

Fifth session - Functional, Metallic and Electronic Materials II
Chairman: Prof. Peter Cummings

16:00-16:30 Molecular Dynamics Simulations of Chiral Metal-Organic Frameworks (Prof. Mark Rodger, University of Warwick)

16:30-17:00 Modelling Surfactant-Templated Functional Porous Materials (Dr. Flor Siperstein, University of Manchester)

17:00-17:30 Multiscale Modelling of Nanoindentation (Dr. Steven Kenny, University of Loughborough)

17:00-17:30 Including Electronic Effects into Molecular Dynamics Simulations of Radiation Damage (Mr. Alex Rutherford, UCL)

Summary discussion, followed by CCP5 AGM
Conference Photograph
Drinks reception and Conference Dinner in Hall

Friday 31st August 2007


Sixth session - Self-organising matter and complex fluids
Chairman: Prof. Mark Rodger

09:00-10:00 Coupling molecular and continuum representations of fluids: theoretical and computational aspects (Prof. Peter Coveney, UCL)

10:00-10:30 Computer Simulations of Soft Self-Organising Molecular Materials (Mr. Juho Lintuvuori, University of Durham)

10:30-11:00 Control of Calcite Crystallisation via Self-Assembled Monolayers (Dr. Colin Freeman, University of Sheffield)

11:00-11:30 Surface Ordering and Capillary Phenomena of Confined Hard Cut-Spheres (Dr. Amparo Galindo, Imperial College London)

Second Poster session (refreshments sponsored by Molecular Simulation)
Buffet lunch

Seventh session - Frontiers in atomistic simulation
Chairman: Dr Mark Wilson

13:30-14:00 Structures of "all surface" KI and CsI Nanocrystals Grown Within Single-Walled Carbon Nanotubes (Prof. John Harding, University of Sheffield)

14:00:14:30 Simulating Dynamical Processes in Atomic Scale Scanning Force Microscope Experiments (Dr. Thomas Trevethan, UCL)

14:30-15:00 Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface (Mr Richard Handel, University of Leicester)

15:00-15:30 Simulation Approaches to the Study of Long-Time Scale Phenomena in Solid State NMR (Dr. Sebastian Palucha, University of Durham)

Close of meeting
Local organiser: Dr James Elliott (Cambridge), CCP5 Administration (c) 2007. University of Cambridge.