Challenges in modelling diffusiophoretic transport
Publication Date
2021-10Journal Title
European Physical Journal B
ISSN
1434-6028
Publisher
Springer Science and Business Media LLC
Volume
94
Issue
10
Language
en
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Ramírez-Hinestrosa, S., & Frenkel, D. (2021). Challenges in modelling diffusiophoretic transport. European Physical Journal B, 94 (10) https://doi.org/10.1140/epjb/s10051-021-00209-5
Abstract
The methodology to simulate transport phenomena in bulk systems is
well-established. In contrast, there is no clear consensus about the choice of
techniques to model cross-transport phenomena and phoretic transport, mainly
because some of the hydrodynamic descriptions are incomplete from a
thermodynamic point of view. In the present paper, we use a unified framework
to describe diffusio-osmosis(phoresis), and we report non-equilibrium Molecular
Dynamics (NEMD) on such systems. We explore different simulation methods to
highlight some of the technical problems that arise in the calculations. For
diffusiophoresis, we use two NEMD methods: boundary-driven and field-driven.
Although the two methods should be equivalent in the limit of very weak
gradients, we find that finite Peclet-number effects are much stronger in
boundary-driven flows than in the case where we apply fictitious color forces.
Keywords
Topical Review - Computational Methods, Recent Progress and Emerging Trends in Molecular Dynamics
Sponsorship
European Commission Horizon 2020 (H2020) Marie Sk?odowska-Curie actions (674979)
European Commission Horizon 2020 (H2020) Future and Emerging Technologies (FET) (766972)
Identifiers
s10051-021-00209-5, 209
External DOI: https://doi.org/10.1140/epjb/s10051-021-00209-5
This record's URL: https://www.repository.cam.ac.uk/handle/1810/330772
Rights
Licence:
http://creativecommons.org/licenses/by/4.0/
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