A numerical procedure to evaluate memory effects in non-equilibrium coarse-grained models
Abstract: When developing coarse-grained models of complex processes out of equilibrium, one encounters the non-stationary generalized Langevin equation. The most important feature of this equation is the presence of a non-stationary memory kernel. Here, a method is presented to infer this memory kernel from MD simulation data in non-equilibrium processes. The method provides an improvement of a previously published numerical scheme, the applicability of which is limited by a truncation problem. As an illustration, the method is applied to ion dissociation of NaCl in water, for which non-trivial dampened oscillations are observed in the memory kernel
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Notes
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Advanced theory and simulations. - 4, 4 (2021) , 2000197, ISSN: 2513-0390
- Classification
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Physik
- Keyword
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Coarse graining
Memory-Effekt
- Event
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Veröffentlichung
- (where)
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Freiburg
- (who)
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Universität
- (when)
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2020
- Contributor
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Statistical Physics of Soft Matter and Complex Systems
- DOI
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10.1002/adts.202000197
- URN
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urn:nbn:de:bsz:25-freidok-1740212
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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25.03.2025, 1:42 PM CET
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Associated
- Meyer, Hugues
- Wolf, Steffen
- Stock, Gerhard
- Schilling, Tanja
- Statistical Physics of Soft Matter and Complex Systems
- Universität
Time of origin
- 2020
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