Development of coarse-grained simulation methods for the study of soft matter systems

Coarse-grained molecular models have become widely used for the simulation of soft matter systems. The simple idea behind coarse-grained modelling for a molecular system is to develop a model at a lower resolution than a conventional atomistic model, with the aim of still capturing the key chemistry and physics of the system. The coarse-grained model will allow for simulations of time and length scales that are far beyond what is possible with an atomistic model (typically 1000x-10000x). This allows systems to be studied that would be intractable for a conventional atomistic simulation. Examples include: self-assembly in solution, peptide folding and aggregation, self-assembly within lipid membranes, the formation of micelles, prediction of surfactant phase diagrams, elucidation of complex thermotropic liquid crystal phases, partitioning of molecules between different phases, and the study of complex polymer systems (to name but a few!).
There are two key problems that affect most coarse-grained molecular modelling: the representability and transferability problems. The former is concerned with the ability of a coarse-grained model to represent physical properties at the thermodynamic state point at which it is parametrised, the latter is concerned with the ability of the same model to be predictive at different state points, i.e. under conditions where parametrisation data was not available. This project is concerned with the development of better coarse-grained models, which will improve both transferability and representability. The project aims to make a sea-change in terms of what is currently possible in the realm of coarse-grained molecular models. It seeks to develop new models that are more reliable and more transferable than current models and can be used with confidence to tackle a range of complex problems in soft matter chemistry.