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Publication - Professor Nigel Wilding

    Correction of coarse-graining errors by a two-level method

    Application to the Asakura-Oosawa model


    Kobayashi, H, Rohrbach, PB, Scheichl, R, Wilding, NB & Jack, RL, 2019, ‘Correction of coarse-graining errors by a two-level method: Application to the Asakura-Oosawa model’. Journal of Chemical Physics, vol 151.


    We present a method that exploits self-consistent simulation of coarse-grained and fine-grained models, in order to analyse properties of physical systems. The method uses the coarse-grained model to obtain a first estimate of the quantity of interest, before computing a correction by analysing properties of the fine system. We illustrate the method by applying it to the Asakura-Oosawa (AO) model of colloid-polymer mixtures. We show that the liquid-vapour critical point in that system is affected by three-body interactions which are neglected in the corresponding coarse-grained model. We analyse the size of this effect and the nature of the three-body interactions. We also analyse the accuracy of the method, as a function of the associated computational effort.

    Full details in the University publications repository