Hot carriers at metal surfaces can drive nonthermal reactions of adsorbates. Characterizing nonequilibrium statistics among various degrees of freedom in an ultrafast time scale is crucial to understand and develop hot carrier-driven chemistry. Here we demonstrate multidimensional vibrational dynamics of carbon monoxide (CO) on Cu(100) along hot-carrier induced desorption studied by using time-...

We present a stochastic approach to nonequilibrium thermodynamics based on the expression of the entropy production rate advanced by Schnakenberg for systems described by a master equation. From the microscopic Schnakenberg expression we get the macroscopic bilinear form for the entropy production rate in terms of fluxes and forces. This is performed by placing the system in contact with two re...

We consider magnetic friction between two systems of q-state Potts spins which are moving along their boundaries with a relative constant velocity ν. Due to the interaction between the surface spins there is a permanent energy flow and the system is in a steady state, which is far from equilibrium. The problem is treated analytically in the limit ν=∞ (in one dimension, as well as in two dimensi...

Mechanically driven glassy systems and complex fluids exhibit a wealth of rheological behaviors that call for theoretical understanding and predictive modeling. A distinct feature of these nonequilibrium systems is their dynamically evolving state of structural disorder, which determines their rheological responses. Here we highlight a recently developed nonequilibrium thermodynamic framework i...

Spatiotemporal pattern formation occurs in a variety of nonequilibrium physical and chemical systems. Here we show that a microfluidic device designed to produce reverse micelles can generate complex, ordered patterns as it is continuously operated far from thermodynamic equilibrium. Flow in a microfluidic system is usually simple-viscous effects dominate and the low Reynolds number leads to la...

This contribution proposes a Mixed Integer Non Linear Programming (MINLP) formulation for optimal design of a catalytic distillation column based on a generic nonequilibrium model (NEQ). The solution strategy for the global optimization combines Simulated Annealing (SA) and Sequential Quadratic Programming (SQP) in order to minimize the objective function. The solution of this MINLP problem yie...

We study the heat conduction of two nonlinear lattices joined by a weak harmonic link. When the system reaches a steady state, the heat conduction of the system is decided by the tunneling heat flow through the weak link. We present an analytical analysis by the combination of the self-consistent phonon theory and the heat tunneling transport formalism, and then the tunneling heat flow can be o...

The transport behavior of water molecules inside a model carbon nanotube is investigated by using nonequilibrium molecular dynamcis (NMED) simulations. The shearing stress between the nanotube wall and the water molecules is identified as a key factor in determining the nanofluidic properties. Due to the effect of nanoscale confinement, the effective shearing stress is not only size sensitive b...

We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches "work" at equilibrium, their application to many-body nonequilibrium simulations can fail to provide a proper flow of heat. All the Hamiltonian formulations considered here are applied to the same prototypical two-temperature "phi4...

Nonequilibrium molecular dynamics simulation is applied to investigate the effect of periodic wall roughness on the flow of liquid argon through krypton nanochannels. The effect of the length of a rectangular protrusion on the flow is investigated and compared to the case of nanochannels with flat walls. The results show a clear trapping of fluid atoms inside the rectangular cavities that are f...