Atomistic Simulation Webinar: 7th April 2020, 11 a.m.

[ICTP/CM]

Atomistic Simulation Webinar Seminar

When: Tuesday, 7th April 2020 @ 11 a.m.
How: Join Zoom Meetinghttps://zoom.us/j/755540399

Meeting ID: 755 540 399

Speaker: Federico Grasselli (SISSA, Trieste)

Title:
*Heat and charge transport in water at ice-giant conditions from ab 
initio MD simulations *

Abstract:

/Water is thought to be a major constituent of celestial bodies formed 
far enough from their host star for H2O to condense. The transport 
properties of water at extreme pT-conditions govern the evolution of 
water-rich planets and moons, such as the ice giants (Uranus and 
Neptune), or satellites possessing rigid icy shells and interior water 
oceans, like Europa and Enceladus. New theoretical and data-analysis 
methods have been recently developed to estimate accurate transport 
coefficients of electronically-gapped materials from ab initio 
equilibrium molecular dynamics and the Green-Kubo theory of linear 
response [1-3].  In this talk, we report on recent results on the 
application of these methods to heat and charge transport in water at 
the extreme pT-conditions occurring in the interior of water-rich 
planets and moons, in all the different relevant phases (partially 
dissociated liquid, solid, and super-ionic) [4]. //
//These results are finally employed to build a model of the thermal 
evolution of Uranus, which accounts for its hitherto poorly understood 
very low luminosity [5]. /

References:
[1] A. Marcolongo, P.Umari, and S. Baroni, Nature Physics 12, 80–84 (2016)
[2] F. Grasselli and S. Baroni, Nature Physics 15, 967–972 (2019)
[3] R. Bertossa, F. Grasselli, L. Ercole, and S. Baroni, Phys. Rev. 
Lett. 122, 255901 (2019)
[4] F. Grasselli, L. Stixrude, S. Baroni, arXiv:2003.12557 
[cond-mat.mtrl-sci] (2020)
[5] L. Stixrude, S. Baroni, F. Grasselli, in preparation.

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