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dc.contributor.authorHafskjold, Bjørn
dc.date.accessioned2018-03-12T09:56:27Z
dc.date.available2018-03-12T09:56:27Z
dc.date.created2018-01-17T08:22:37Z
dc.date.issued2017
dc.identifier.citationComputational methods in science and technology. 2017, 23 (3), 185-198.nb_NO
dc.identifier.issn1505-0602
dc.identifier.urihttp://hdl.handle.net/11250/2490062
dc.description.abstractA one-component Lennard-Jones/spline fluid at equilibrium was perturbed by a sudden change of the temperature at one of the system’s boundaries. The system’s response was determined by non-equilibrium molecular dynamics (NEMD). The results show that heat was transported by two mechanisms: (1) Heat diffusion and conduction, and (2) energy dissipation associated with the propagation of a pressure (shock) wave. These two processes occur at different time scales, which makes it possible to separate them in one single NEMD run. The system was studied in gas, liquid, and supercritical states with various forms and strengths of the thermal perturbation. Near the heat source, heat was transported according to the transient heat equation. In addition, there was a much faster heat transport, correlated with a pressure wave. This second mechanism was similar to the thermo-mechanical “piston effect” in near-critical fluids and could not be explained by the Joule-Thomson effect. For strong perturbations, the pressure wave travelled faster than the speed of sound, turning it into a shock wave. The system’s local measurable heat flux was found to be consistent with Fourier’s law near the heat source, but not in the wake of the shock. The NEMD results were, however, consistent with the Cattaneo-Vernotte model. The system was found to be in local equilibrium in the transient phase, even with very strong perturbations, except for a low-density gas. For dense systems, we did not find that the local equilibrium assumption used in classical irreversible thermodynamics is inconsistent with the Cattaneo-Vernotte model.nb_NO
dc.language.isoengnb_NO
dc.publisherInstitute of Bioorganic Chemistry Polish Academy of Sciencesnb_NO
dc.titleTransient Heat Flow in a One-component Lennard-Jones/spline Fluid. A Non-equilibrium Molecular Dynamics Studynb_NO
dc.typeJournal articlenb_NO
dc.description.versionsubmittedVersionnb_NO
dc.source.pagenumber185-198nb_NO
dc.source.volume23nb_NO
dc.source.journalComputational methods in science and technologynb_NO
dc.source.issue3nb_NO
dc.identifier.doi10.12921/cmst.2017.00000012
dc.identifier.cristin1544862
dc.description.localcodeThis is a submitted manuscript of an article published by Institute of Bioorganic Chemistry Polish Academy of Sciences in Computational Methods in Science and Technology (CMST), 09 September 2017nb_NO
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextpreprint


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