Correction of coarse-graining errors by a two-level method: Application to the Asakura-Oosawa model.
Rohrbach, Paul B
Wilding, Nigel B
Jack, Robert L
J Chem Phys
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Kobayashi, H., Rohrbach, P. B., Scheichl, R., Wilding, N. B., & Jack, R. L. (2019). Correction of coarse-graining errors by a two-level method: Application to the Asakura-Oosawa model.. J Chem Phys, 151 (14), 144108. https://doi.org/10.1063/1.5120833
We present a method that exploits self-consistent simulation of coarse-grained and fine-grained models in order to analyze 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 analyzing properties of the fine system. We illustrate the method by applying it to the Asakura-Oosawa model of colloid-polymer mixtures. We show that the liquid-vapor critical point in that system is affected by three-body interactions which are neglected in the corresponding coarse-grained model. We analyze the size of this effect and the nature of the three-body interactions. We also analyze the accuracy of the method as a function of the associated computational effort.
Leverhulme Trust (RPG-2017-203)
External DOI: https://doi.org/10.1063/1.5120833
This record's URL: https://www.repository.cam.ac.uk/handle/1810/297972
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