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dc.contributor.authorKjelstrup, Signe
dc.contributor.authorSchnell, Sondre K.
dc.contributor.authorVlugt, Thijs J.H.
dc.contributor.authorSimon, Jean-Marc
dc.contributor.authorBardow, André
dc.contributor.authorBedeaux, Dick
dc.contributor.authorTrinh, Thuat
dc.identifier.citationAdvances in Natural Sciences: Nanoscience and Nanotechnology. 2014, 5 (2), .nb_NO
dc.description.abstractWe have recently developed a method to calculate thermodynamic properties of macroscopic systems by extrapolating properties of systems of molecular dimensions. Appropriate scaling laws for small systems were derived using the method for small systems thermodynamics of Hill, considering surface and nook energies in small systems of varying sizes. Given certain conditions, Hill's method provides the same systematic basis for small systems as conventional thermodynamics does for large systems. We show how the method can be used to compute thermodynamic data for the macroscopic limit from knowledge of fluctuations in the small system. The rapid and precise method offers an alternative to current more difficult computations of thermodynamic factors from Kirkwood–Buff integrals. When multiplied with computed Maxwell–Stefan diffusivities, agreement is found between computed predictions and experiments of the Fick diffusion coefficients for several binary systems. Diffusion coefficients were obtained by linking the Green–Kubo formulae to the Onsager coefficients. The formulae were used to improve/disprove empirical formulae for diffusion coefficients.nb_NO
dc.publisherIOP Publishingnb_NO
dc.rightsNavngivelse 4.0 Internasjonal*
dc.titleBridging scales with thermodynamics: From nano to macronb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.source.journalAdvances in Natural Sciences: Nanoscience and Nanotechnologynb_NO
dc.relation.projectNorges forskningsråd: 209337nb_NO
dc.description.localcodeContent from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. Published under licence by IOP Publishing Ltd with Vietnam Academy of Science & Technology.nb_NO
cristin.unitnameInstitutt for kjemi

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Navngivelse 4.0 Internasjonal
Except where otherwise noted, this item's license is described as Navngivelse 4.0 Internasjonal