Papers › Theory and numerical simulation of heat transport in multi-component systems
Theory and numerical simulation of heat transport in multi-component systems
Riccardo Bertossa, Federico Grasselli, Loris Ercole, Stefano Baroni
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The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of linear response. To cope with these two problems we introduce two new concepts: a convective invariance principle for transport coefficients, in the first case, and multi-variate cepstral analysis, in the second. A combination of these two concepts allows one to substantially reduce the noise affecting the estimate of the thermal conductivity from equilibrium molecular dynamics, even for one-component systems.
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