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 |
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Bibliographical note
Funding: EPSRC EP/J004308/1.Keywords
- hybrid atomistic-continuum methods
- hydrodynamic analogy
- Landau-lifshitz fluctuating hydrodynamics equations
- molecular dynamics
- multiscale modelling
- nanofluidics
Cite this
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Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids. / Markesteijn, Anton; Karabasov, Sergey; Scukins, Arturs; Nerukh, Dmitry; Glotov, Vyacheslav; Goloviznin, Vasily.
In: Philosophical Transactions A, Vol. 372, No. 2021, 20130379, 06.08.2014.Research output: Contribution to journal › Article
TY - JOUR
T1 - Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids
AU - Markesteijn, Anton
AU - Karabasov, Sergey
AU - Scukins, Arturs
AU - Nerukh, Dmitry
AU - Glotov, Vyacheslav
AU - Goloviznin, Vasily
N1 - Funding: EPSRC EP/J004308/1.
PY - 2014/8/6
Y1 - 2014/8/6
N2 - 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.
AB - 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.
KW - hybrid atomistic-continuum methods
KW - hydrodynamic analogy
KW - Landau-lifshitz fluctuating hydrodynamics equations
KW - molecular dynamics
KW - multiscale modelling
KW - nanofluidics
UR - http://www.scopus.com/inward/record.url?scp=84904011387&partnerID=8YFLogxK
UR - http://rsta.royalsocietypublishing.org/content/372/2021/20130379
U2 - 10.1098/rsta.2013.0379
DO - 10.1098/rsta.2013.0379
M3 - Article
AN - SCOPUS:84904011387
VL - 372
JO - Philosophical Transactions A
JF - Philosophical Transactions A
SN - 1364-503X
IS - 2021
M1 - 20130379
ER -