Multi-resolution dimer models in heat baths with short-range and long-range interactions. Issue 3 (19th April 2019)

• Record Type: Journal Article
• Authors: Gunaratne, Ravinda S.; Wilson, Daniel B.; Flegg, Mark B.; Erban, Radek
• Is Part Of: Interface focus. Volume 9:Issue 3(2019)
• Publication Date: 2019-04-19
• Subjects: molecular dynamics -- generalized Langevin equation -- intermolecular interactions -- Langevin dynamics -- multi-resolution modelling -- multiscale methods; Physical sciences -- Periodicals; Life sciences -- Periodicals; 500
• DOI: 10.1098/rsfs.2018.0070
• Languages: English
• ISSNs: 2042-8898

Abstract

Abstract : This work investigates multi-resolution methodologies for simulating dimer models. The solvent particles which make up the heat bath interact with the monomers of the dimer either through direct collisions (short-range) or through harmonic springs (long-range). Two types of multi-resolution methodologies are considered in detail: (a) describing parts of the solvent far away from the dimer by a coarser approach; (b) describing each monomer of the dimer by using a model with different level of resolution. These methodologies are then used to investigate the effect of a shared heat bath versus two uncoupled heat baths, one for each monomer. Furthermore, the validity of the multi-resolution methods is discussed by comparison to dynamics of macroscopic Langevin equations.