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 language | English |
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Article number | 20180070 |
Number of pages | 14 |
Journal | Interface Focus |
Volume | 9 |
Issue number | 3 |
DOIs | |
Publication status | Published - 1 Jan 2019 |
Keywords
- Generalized Langevin equation
- Intermolecular interactions
- Langevin dynamics
- Molecular dynamics
- Multi-resolution modelling
- Multiscale methods