Abstract
Fluctuations of liquids at the scales where the hydrodynamic and atomistic descriptions overlap are considered. The importance of these fluctuations for atomistic motions is discussed and examples of their accurate modelling with a multi-space-time-scale fluctuating hydrodynamics scheme are provided. To resolve microscopic details of liquid systems, including biomolecular solutions, together with macroscopic fluctuations in space-time, a novel hybrid atomistic-fluctuating hydrodynamics approach is introduced. For a smooth transition between the atomistic and continuum representations, an analogy with two-phase hydrodynamics is used that leads to a strict preservation of macroscopic mass and momentum conservation laws. Examples of numerical implementation of the new hybrid approach for the multiscale simulation of liquid argon in equilibrium conditions are provided.
| Original language | English |
|---|---|
| Article number | 20130379 |
| Number of pages | 10 |
| Journal | Philosophical Transactions A |
| Volume | 372 |
| Issue number | 2021 |
| Early online date | 30 Jun 2014 |
| DOIs | |
| Publication status | Published - 6 Aug 2014 |
Bibliographical note
Funding: EPSRC EP/J004308/1.Keywords
- hybrid atomistic-continuum methods
- hydrodynamic analogy
- Landau-lifshitz fluctuating hydrodynamics equations
- molecular dynamics
- multiscale modelling
- nanofluidics