Multi-resolution dimer models in heat baths with short-range and long-range interactions

Ravinda S. Gunaratne, Daniel B. Wilson, Mark B. Flegg, Radek Erban

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3 Citations (Scopus)

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.

Original languageEnglish
Article number20180070
Number of pages14
JournalInterface Focus
Volume9
Issue number3
DOIs
Publication statusPublished - 1 Jan 2019

Keywords

  • Generalized Langevin equation
  • Intermolecular interactions
  • Langevin dynamics
  • Molecular dynamics
  • Multi-resolution modelling
  • Multiscale methods

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