The EXP pair-potential system. II. Fluid phase isomorphs

Andreas Kvist Bacher, Thomas Schrøder, Jeppe Dyre

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Resumé

This paper continues the investigation of the exponentially repulsive EXP pair-potential system of Paper I [A. K. Bacher et al., J. Chem. Phys. 149, 114501 (2018)] with a focus on isomorphs in the low-temperature gas and liquid phases. As expected from the EXP system’s strong virial potential-energy correlations, the reduced-unit structure and dynamics are isomorph invariant to a good approximation. Three methods for generating isomorphs are compared: the small-step method that is exact in the limit of small density changes and two versions of the direct-isomorph-check method that allows for much larger density changes. Results from the latter two approximate methods are compared to those of the small-step method for each of the three isomorphs generated by 230 one percent density changes, covering one decade of density variation. Both approximate methods work well.
OriginalsprogEngelsk
Artikelnummer114502
TidsskriftJournal of Chemical Physics
Vol/bind149
Udgave nummer11
Antal sider13
ISSN0021-9606
DOI
StatusUdgivet - 18 sep. 2018

Citer dette

Bacher, Andreas Kvist ; Schrøder, Thomas ; Dyre, Jeppe. / The EXP pair-potential system. II. Fluid phase isomorphs. I: Journal of Chemical Physics. 2018 ; Bind 149, Nr. 11.
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Bacher, AK, Schrøder, T & Dyre, J 2018, 'The EXP pair-potential system. II. Fluid phase isomorphs', Journal of Chemical Physics, bind 149, nr. 11, 114502. https://doi.org/10.1063/1.5043548

The EXP pair-potential system. II. Fluid phase isomorphs. / Bacher, Andreas Kvist; Schrøder, Thomas; Dyre, Jeppe.

I: Journal of Chemical Physics, Bind 149, Nr. 11, 114502, 18.09.2018.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - The EXP pair-potential system. II. Fluid phase isomorphs

AU - Bacher, Andreas Kvist

AU - Schrøder, Thomas

AU - Dyre, Jeppe

PY - 2018/9/18

Y1 - 2018/9/18

N2 - This paper continues the investigation of the exponentially repulsive EXP pair-potential system of Paper I [A. K. Bacher et al., J. Chem. Phys. 149, 114501 (2018)] with a focus on isomorphs in the low-temperature gas and liquid phases. As expected from the EXP system’s strong virial potential-energy correlations, the reduced-unit structure and dynamics are isomorph invariant to a good approximation. Three methods for generating isomorphs are compared: the small-step method that is exact in the limit of small density changes and two versions of the direct-isomorph-check method that allows for much larger density changes. Results from the latter two approximate methods are compared to those of the small-step method for each of the three isomorphs generated by 230 one percent density changes, covering one decade of density variation. Both approximate methods work well.

AB - This paper continues the investigation of the exponentially repulsive EXP pair-potential system of Paper I [A. K. Bacher et al., J. Chem. Phys. 149, 114501 (2018)] with a focus on isomorphs in the low-temperature gas and liquid phases. As expected from the EXP system’s strong virial potential-energy correlations, the reduced-unit structure and dynamics are isomorph invariant to a good approximation. Three methods for generating isomorphs are compared: the small-step method that is exact in the limit of small density changes and two versions of the direct-isomorph-check method that allows for much larger density changes. Results from the latter two approximate methods are compared to those of the small-step method for each of the three isomorphs generated by 230 one percent density changes, covering one decade of density variation. Both approximate methods work well.

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DO - 10.1063/1.5043548

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JO - Journal of Chemical Physics

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Bacher AK, Schrøder T, Dyre J. The EXP pair-potential system. II. Fluid phase isomorphs. Journal of Chemical Physics. 2018 sep 18;149(11). 114502. https://doi.org/10.1063/1.5043548

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