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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Simulation of systems under thermodynamic-like gradients

Prof. Ignacio Pagonabarraga Mora,
Prof. Benjamin Rotenberg,
Prof. Emmanuel Trizac,

DATE OF EVENT : 20/05/2015       DURATION : 3 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : http://www.cecam.org/workshop-1157.html


The first objective of the meeting is to identify and address the challenges related to the fundamental understanding and simulation of systems under thermodynamic gradients. In particular, the discussions will
focus on the following aspects:

a) How to simulate thermodynamic gradients and determine the corresponding transport coefficients ?
(i) Equilibrium vs non-equilibrium
(ii) Technical aspects (size effects, etc)
(iii) Non-equilibrium evolution with chemical reactivity
(iv) How to describe these phenomena on the molecular and mesoscopic scales
(v) Energy dissipation and entropy production

b) Role of fluctuations, of confinement
(i) From the fundamental point of view, what role do interfaces play? For example, it seems that an osmotic pressure gradient can generate flow only if an interface is present, not in the bulk.
(ii) From the simulation point of view, what should be done with the walls (in particular in terms of energy transfer, thermostats, etc) ?
(iii) For systems under confinement, fluctuations play a more important role than in the bulk. What is the impact of these fluctuations on the convergence of the computed properties?

A second objective is to encourage discussions between experimentalists and experts in simulation and theory on these topics. We have identified a tentative list of participants with this in mind.

The third objective is to encourage cross fertilization of ideas and challenges among diverse fields where thermodynamic gradients do play a relevant role and to identify which are the technological and fundamental issues in the different areas.