calque

Workshops

Simulation of systems under thermodynamic-like gradients

May 20, 2015 to May 22, 2015
Location : CECAM-ES, University of Zaragoza, Spain

Organisers

  • Ignacio Pagonabarraga (CECAM EPFL, Switzerland)
  • Benjamin Rotenberg (CNRS and University Pierre and Marie Curie, Paris, France)
  • Emmanuel Trizac (Laboratoire de Physique Theorique et Modeles Statistiques, France)

Supports

   CECAM

Description

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.
(iii) From the simulation point of view, what should be done with the walls (in particular in terms of energy transfer, thermostats, etc) ?
(ii) 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.

References

[1] Kubo R, J. Phys. Soc. Japan 12, 570 (1957).
[2] Hansen JP and McDonald IR, Theory of simple liquids (Academic Press, London, 3rd Edition, 2006).
[3] Heyes DM, March NH, Phys. Chem. Liq. 33, 65 (1996)
[4] Ohtori N, Salanne M, Madden PA, J. Chem. Phys. 130, 104507 (2009)
[5] Dahirel V, Jardat M, Dufrêche JF, Turq P, J. Chem. Phys. 131, 234105 (2009)
[6] Sellan DP, Landry ES, Turney JE, McGaughey AJH, Amon CH, Phys. Rev. B 81, 214305 (2010)
[7] Evans DJ, Morriss GP, Statistical Mechanics of Nonequilibrium Liquids (Academic Press, London, 1990).
[8] Müller-Plathe F, J. Chem. Phys. 106, 6082 (1997)
[9] Hannaoui R, Galliero G, Ameur D, Boned C, Chem. Phys. 389, 53 (2011)
[10] Hafskjold B, Ikeshoji T, Ratkje SK, Mol. Phys. 80, 1389 (1993)
[11] Galliero G, Fluid Phase Equilib. 224, 13 (2004)
[12] Artola PA, Rousseau B, Phys. Rev. Lett. 98, 125901 (2007)
[13] Nieto-Draghi C, de Bruin, Pérez-Pellitero J, Bonet Avalos J, Mackie AD, J. Chem. Phys. 126, 064509 (2007)
[14] Simon JM, Dysthe DK, Fuchs AH, Rousseau B, Fluid Phase Equilib. 150, 151 (1998)
[15] Romer F, Wang ZL, Wiegand S, Bresme F, J. Phys. Chem B, 117, 8209 (2013)
[16] Kalcher I, Dzubiella J, J. Chem. Phys. 130, 134507 (2009)
[17] Molina JJ, Dufrêche JF, Salanne M, Bernard O, Turq P, J. Chem. Phys. 135, 234509 (2011)
[18] Molina JJ, Duvail M, Dufrêche JF, Guilbaud P, J. Phys. Chem. B 115, 4329 (2011)
[19] Murad S, Oder K, Lin J, Mol. Phys. 95, 401 (1998)
[20] Hu Z, Chen Y, Jiang J, J. Chem. Phys. 134, 134705 (2011)
[21] Chan WF, Chen HY, Surapathi A, Taylor MG, Shao X, Marad E, Johnson JK, ACS Nano 7, 5308 (2013)
[22] Lion TW, Allen RJ, J. Phys Cond. Matt. 24, 284133 (2012)
[23] Siria A, Poncharal P, Biance AL, Fulcrand R, Blase X, Purcell ST, Bocquet L, Nature 494, 455 (2013)
[24] Ajdari A, Bocquet L, Phys. Rev. Lett. 96, 186102 (2006)
[26] Lüsebrink D, Yang M, Ripoll M, J. Phys Cond. Matt. 24, 284132 (2012)
[27] Obliger O, Duvail M, Jardat M, Coelho D, Békri S, Rotenberg B, Phys. Rev. E 88, 013019 (2013)
[28] Artola PA, Rousseau B, Galliero G, J. Am. Chem. Soc. 130, 10963 (2008)
[29] Masoero E, Del Gado E, Pellenq RJM, Ulm FJ, Yip S, Phys. Rev. Lett. 109, 155503 (2012)
[30] Warren P, Cates ME, Christenson HK, Higgins JS, Hinch EJ, Marrucci G, Frith WJ, McLeish TCB, Jones RB, Magerle R, Phys. Trans. R. Soc. A 361, 804 (2003)
[31] Golestanian R, Ramaswamy S, Eur. Phys. J. E 36, 67 (2013)
[32] Pagonabarraga I, Rotenberg B, Frenkel D, Phys. Chem. Chem. Phys. 12, 9566 (2010)