Molecular modelling of single molecules has become a standard element in the armoury of a chemist, helping to understand many problems in chemical design and synthesis. However, beyond the 'single molecule picture', there are a series of problems where traditional modelling techniques contribute little to chemical understanding.
This has led to the development of techniques for multi-scale modelling: crossing the boundaries from atomistic studies of relatively small systems (~10 nm or smaller, < 1 microsecond), to tackle larger systems where the properties of interest can only be studied at longer distances (~ 100 nm or larger) and longer time-scales (> 1 microsecond).
Modelling on these scales facilitates the study of a series of phenomena:
- Self-assembly processes in micelles
- Vesicles and membranes
- Phase transitions between mesophases
- Self-organisation of supramolecular assemblies
- Structural transitions and dynamical processes in colloidal dispersions
Many of the ideas of multiscale modelling cross traditional boundaries. For example the design of new nanostructured soft materials borrows heavily from biology, from liquid crystals and from polymers, by using molecular interactions to engineer microphase separation and form well-ordered nano-domains.
Themes
The following themes were included in the discussion:
Polymers: including microphase separation and self-assembly
Colloids: including the prediction of phases and phase diagrams
Mesophases: including liquid crystals, novel phases, self-assembled structures and the links between molecular structure and bulk properties
Membranes: including collective processes in lipid and surfactant systems
Methodology for multiscale simulations: including methods for moving between scales and for bridging different time and length scales
Aims
Faraday Discussion 144 was organised by the Faraday Division. It provided an opportunity to bring together people from different (but overlapping) fields of modelling and the cross-fertilization of ideas from bio-simulation, materials modelling, liquid crystals and colloids will produce significant added value
