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Potestio R, Español P, Delgado-Buscalioni R, et al. Monte carlo adaptive resolution simulation of multicomponent molecular liquids. Phys Rev Lett. 2013;111(6):060601doi: 10.1103/PhysRevLett.111.060601.
Potestio, R., Español, P., Delgado-Buscalioni, R., Everaers, R., Kremer, K., & Donadio, D. (2013). Monte carlo adaptive resolution simulation of multicomponent molecular liquids. Physical review letters, 111(6), 060601. https://doi.org/10.1103/PhysRevLett.111.060601
Potestio, Raffaello, et al. "Monte carlo adaptive resolution simulation of multicomponent molecular liquids." Physical review letters vol. 111,6 (2013): 060601. doi: https://doi.org/10.1103/PhysRevLett.111.060601
Potestio R, Español P, Delgado-Buscalioni R, Everaers R, Kremer K, Donadio D. Monte carlo adaptive resolution simulation of multicomponent molecular liquids. Phys Rev Lett. 2013 Aug 09;111(6):060601. doi: 10.1103/PhysRevLett.111.060601. Epub 2013 Aug 08. PMID: 23971545.
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Phys Rev Lett. 2013 Aug 09;111(6):060601. doi: 10.1103/PhysRevLett.111.060601. Epub 2013 Aug 08.

Monte carlo adaptive resolution simulation of multicomponent molecular liquids.

Physical review letters

Raffaello Potestio, Pep Español, Rafael Delgado-Buscalioni, Ralf Everaers, Kurt Kremer, Davide Donadio

Affiliations

  1. Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany. [email protected]

PMID: 23971545 DOI: 10.1103/PhysRevLett.111.060601

Abstract

Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The nonmatching properties of high- and low-resolution models, however, lead to thermodynamic imbalances between the system's subdomains. Such inhomogeneities can be healed by appropriate compensation forces, whose calculation requires nontrivial iterative procedures. In this work we employ the recently developed Hamiltonian adaptive resolution simulation method to perform Monte Carlo simulations of a binary mixture, and propose an efficient scheme, based on Kirkwood thermodynamic integration, to regulate the thermodynamic balance of multicomponent systems.

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