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

• Verfasst von: Kobayashi, Hideki [VerfasserIn]
• Verfasst von: Rohrbach, Paul B. [VerfasserIn]
• Verfasst von: Scheichl, Robert [VerfasserIn]
• Verfasst von: Wilding, Nigel B. [VerfasserIn]
• Verfasst von: Jack, Robert L. [VerfasserIn]
• Titel: Correction of coarse-graining errors by a two-level method
• Titelzusatz: application to the Asakura-Oosawa model
• Verf.angabe: Hideki Kobayashi, Paul B. Rohrbach, Robert Scheichl, Nigel B. Wilding, and Robert L. Jack
• E-Jahr: 2019
• Jahr: 08 October 2019
• Umfang: 16 S.
• Fussnoten: Gesehen am 14.01.2020
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2019
• Band/Heft Quelle: 151(2019,14) Artikel-Nummer 144108, 16 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.5120833
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1687353093

Abstract

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.