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Hamiltonian adaptive resolution simulation for molecular liquids
Raffaello Potestio, Sebastian Fritsch, Pep Espanol +4
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we…
Autocatalytic and cooperatively-stabilized dissociation of water on a stepped platinum surface
Davide Donadio, Luca M. Ghiringhelli, Luigi Delle Site
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfac…
Atomistic simulations of heat transport in real-scale silicon nanowire devices
Ivan Duchemin, Davide Donadio
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched betw…