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The Journal of Chemical Physics
Article . 2010 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.25916/su...
Other literature type . 2024
Data sources: Datacite
https://dx.doi.org/10.25916/su...
Other literature type . 2024
Data sources: Datacite
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Lyapunov spectra and conjugate-pairing rule for confined atomic fluids

Authors: Bernardi, Stefano; Todd, Billy; Hansen, J. S.; Searles, Debra J.; Frascoli, Federico;

Lyapunov spectra and conjugate-pairing rule for confined atomic fluids

Abstract

In this work we present nonequilibrium molecular dynamics simulation results for the Lyapunov spectra of atomic fluids confined in narrow channels of the order of a few atomic diameters. We show the effect that realistic walls have on the Lyapunov spectra. All the degrees of freedom of the confined system have been considered. Two different types of flow have been simulated: planar Couette flow and planar Poiseuille flow. Several studies exist on the former for homogeneous flows, so a direct comparison with previous results is performed. An important outcome of this work is the demonstration of how the spectrum reflects the presence of two different dynamics in the system: one for the unthermostatted fluid atoms and the other one for the thermostatted and tethered wall atoms. In particular the Lyapunov spectrum of the whole system does not satisfy the conjugate-pairing rule. Two regions are instead distinguishable, one with negative pairs’ sum and one with a sum close to zero. To locate the different contributions to the spectrum of the system, we computed “approximate” Lyapunov exponents belonging to the phase space generated by the thermostatted area and the unthermostatted area alone. To achieve this, we evolved Lyapunov vectors projected into a reduced dimensional phase space. We finally observe that the phase-space compression due to the thermostat remains confined into the wall region and does not significantly affect the purely Newtonian fluid region.

Country
Australia
Keywords

Surface Properties, Nonequilibrium molecular dynamics, Spectrum Analysis, Temperature, Fluctuation theorem, Molecular Dynamics Simulation, Transport coefficients, Transport Properties and Non-Equilibrium Processes, 532, Soft Condensed Matter, Motion, Engineering, Space dimensionality loss, Surfaces and Structural Properties of Condensed Matter, Physical Sciences, Chemical Sciences, 3100 Physics and Astronomy, 1606 Physical and Theoretical Chemistry

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
7
Average
Average
Average
bronze
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