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- W2510199250 abstract "We study the dissociation of hydrogen from molecule to atoms and show how we can compute thermodynamic and transport properties of both species in a mixture under non-ideal conditions. The small system method can be used to sample fluctuations of a few atoms or molecules in a small volume element, and gives fast access to accurate thermodynamic data of mixtures that are non-ideal. From the results of equilibrium and non-equilibrium molecular dynamics simulations of the dissociation of hydrogen in a thermal field, we compute coefficients for transport of heat and mass for the gas mixture (0.0052 g cm) at average temperature 10400 K. We show that the interdiffusion coefficient, the thermal conductivity and the Dufour effect are significantly affected by the presence of the reaction." @default.
- W2510199250 created "2016-09-16" @default.
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- W2510199250 date "2016-08-17" @default.
- W2510199250 modified "2023-10-17" @default.
- W2510199250 title "Computing properties of the hydrogen dissociation reaction in and away from equilibrium" @default.
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- W2510199250 doi "https://doi.org/10.1080/08927022.2015.1117613" @default.
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