Wednesday 5th of October 2016, 14:00
MB1019 (Minerva Building)
Multiscale modelling of polymer aggregates
Paola Carbone
School of Chemical Engineering and Analytical Science
The University of Manchester, Manchester, (UK)
Abstract
The ability to combine a detailed description of the chemistry of a molecular model with an efficient exploration of the conformation space is a key point and a real challenge in material science. This is particularly true in the case of soft materials where phenomena taking place at different length scales (ranging from few picoseconds to microseconds and beyond) are responsible for their global properties. Due to the current computational power, all-atom (AA) simulations, which naturally describe the chemical details, are often constrained in time scale up to hundreds of nanoseconds and limited in the number of atoms. In order to overcome this problem, coarser or continuous models can be developed to expand at the same time the…
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