8MbAbstractComputer simulations can be used in parallel with experimental techniques to gain valuable insights into physical systems, test theoretical models or predict new be haviour of molecular materials. Long time and large length scales, in combination with problems of phase space sampling, present a grand challenge for simulations of self organising molecular materials. In the work presented in this thesis, the aim has been to develop and apply new or recent simulation models and methods to address these issues, with the aim of producing improved simulations of molecular materials.

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