Correction of coarse-graining errors by a two-level method: application to the Asakura-Oosawa model
| Autor: | Robert L. Jack, Nigel B. Wilding, Hideki Kobayashi, Paul B. Rohrbach, Robert Scheichl |
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| Přispěvatelé: | Kobayashi, Hideki [0000-0002-4024-1752], Rohrbach, Paul [0000-0001-6240-6872], Jack, Robert [0000-0003-0086-4573], Apollo - University of Cambridge Repository |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
cond-mat.soft
010304 chemical physics Statistical Mechanics (cond-mat.stat-mech) 34 Chemical Sciences Computer science Physical system General Physics and Astronomy FOS: Physical sciences Function (mathematics) Condensed Matter - Soft Condensed Matter 010402 general chemistry 01 natural sciences 0104 chemical sciences Condensed Matter::Soft Condensed Matter Order (business) Critical point (thermodynamics) 0103 physical sciences Soft Condensed Matter (cond-mat.soft) Statistical physics Granularity Physical and Theoretical Chemistry cond-mat.stat-mech 51 Physical Sciences Condensed Matter - Statistical Mechanics 40 Engineering |
| Zdroj: | 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 ', Journal of Chemical Physics, vol. 151, no. 14, 144108 (2019) . https://doi.org/10.1063/1.5120833 |
| DOI: | 10.1063/1.5120833 |
| Popis: | 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. 17 pages |
| Databáze: | OpenAIRE |
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