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The application of a temperature gradient to an extended system generates anelectromotive force that induces an electric current in conductors and amacroscopic polarization in insulators. The ratio of the electromotive force tothe temperature difference, usually referred to as the Seebeck coefficient, isoften computed using non-equilibrium techniques, such as non-equilibriummolecular dynamics (NEMD). In this paper we argue that thermo-polarizationeffects in insulating fluids can be conveniently treated by standardequilibrium thermodynamics and devise a protocol, based on a combination ofequilibrium molecular dynamics and Bayesian inference methods, that allows oneto compute the Seebeck coefficient in these systems along with a rigorousestimate of the resulting statistical accuracy. The application of ourmethodology to liquid SPC/E water results in good agreement with previousstudies, based on more elaborate NEMD simulations, and in a more reliableestimate of the statistical accuracy of the results.

Seebeck coefficient of liquid water from equilibrium molecular dynamics