Lyapunov spectra and conjugate-pairing rule for confined atomic fluids

Stefano Bernadi, B.D. Todd, Jesper Schmidt Hansen, Debra J. Searles, Federico Frascoli

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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.
OriginalsprogEngelsk
TidsskriftJournal of Chemical Physics
Vol/bind132
Udgave nummer24
ISSN0021-9606
DOI
StatusUdgivet - 2010

Citer dette

Bernadi, Stefano ; Todd, B.D. ; Hansen, Jesper Schmidt ; Searles, Debra J. ; Frascoli, Federico. / Lyapunov spectra and conjugate-pairing rule for confined atomic fluids. I: Journal of Chemical Physics. 2010 ; Bind 132, Nr. 24.
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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.",
author = "Stefano Bernadi and B.D. Todd and Hansen, {Jesper Schmidt} and Searles, {Debra J.} and Federico Frascoli",
year = "2010",
doi = "10.1063/1.3446809",
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Lyapunov spectra and conjugate-pairing rule for confined atomic fluids. / Bernadi, Stefano; Todd, B.D.; Hansen, Jesper Schmidt; Searles, Debra J.; Frascoli, Federico.

I: Journal of Chemical Physics, Bind 132, Nr. 24, 2010.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Lyapunov spectra and conjugate-pairing rule for confined atomic fluids

AU - Bernadi, Stefano

AU - Todd, B.D.

AU - Hansen, Jesper Schmidt

AU - Searles, Debra J.

AU - Frascoli, Federico

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

U2 - 10.1063/1.3446809

DO - 10.1063/1.3446809

M3 - Journal article

VL - 132

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

ER -