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dc.contributor.authorLiu, Yaweien
dc.contributor.authorGanti, Ramanen
dc.contributor.authorFrenkel, Daanen
dc.date.accessioned2018-09-18T09:42:26Z
dc.date.available2018-09-18T09:42:26Z
dc.date.issued2018-04-25en
dc.identifier.issn0953-8984
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/280319
dc.description.abstractWe present numerical simulations of diffusio-osmotic flow, i.e. the fluid flow generated by a concentration gradient along a solid-fluid interface. In our study, we compare a number of distinct approaches that have been proposed for computing such flows and compare them with a reference calculation based on direct, non-equilibrium molecular dynamics simulations. As alternatives, we consider schemes that compute diffusio-osmotic flow from the gradient of the chemical potentials of the constituent species and from the gradient of the component of the pressure tensor parallel to the interface. We find that the approach based on treating chemical potential gradients as external forces acting on various species agrees with the direct simulations, thereby supporting the approach of Marbach et al (2017 J. Chem. Phys. 146 194701). In contrast, an approach based on computing the gradients of the microscopic pressure tensor does not reproduce the direct non-equilibrium results.
dc.description.sponsorshipEuropean Union ( European Training Network NANOTRANS Grant 674979).
dc.languageengen
dc.publisherIoP
dc.titlePressure gradients fail to predict diffusio-osmosis.en
dc.typeArticle
prism.endingPage205002
prism.issueIdentifier20en
prism.publicationDate2018en
prism.publicationNameJournal of Physics Condensed Matteren
prism.startingPage205002
prism.volume30en
dc.identifier.doi10.17863/CAM.26136
dcterms.dateAccepted2018-04-11en
rioxxterms.versionofrecord10.1088/1361-648X/aabd58en
rioxxterms.versionAM*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-04-25en
dc.contributor.orcidFrenkel, Daan [0000-0002-6362-2021]
dc.identifier.eissn1361-648X
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEuropean Commission Horizon 2020 (H2020) Marie Sk?odowska-Curie actions (674979)
pubs.funder-project-idEuropean Commission Horizon 2020 (H2020) Future and Emerging Technologies (FET) (766972)
cam.issuedOnline2018-04-11en
dc.identifier.urlhttp://iopscience.iop.org/article/10.1088/1361-648X/aabd58/metaen
rioxxterms.freetoread.startdate2019-04-11


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