Joint CCP5-RSC Workshop on Advances in Theory and Simulation of non-Equilibrium Systems

26- 27 June 2013
Department of Chemistry, Imperial College London

Aim of the meeting

To identify and discuss critical open questions on the investigation of non-equilibrium phenomena using computer simulations. 

The meeting will target recent developments in non-equilibrium thermodynamics and statistical mechanics, including new algorithms and thermostatting schemes, computation of transport properties in complex molecular systems and biomolecules, as well as the development of novel computational approaches to bridge disparate length and timescales.

The meeting will include oral presentations by both young and established researchers. 

There are a limited number of places to attend the meeting. If you would like to attend and/or give an oral presentation you are kindly invited to submit an abstract using the instructions given below. Please note there will be a limited number of slots for contributed talks. A final selection of talks will be made available after the abstract submission deadline.


Non-equilibrium phenomena are ubiquitous in both the natural world and within the domain of applied science and engineering. Advances in understanding the non-equilibrium response of materials to changes in the mechanical and thermodynamic fields, including thermal, electric, magnetic and pressure gradients, is of significant pedagogical and practical importance, but also very challenging. Materials design and processing, energy recovery and energy conversion are just a few examples of obvious industrial relevance.

Significant developments in statistical mechanics, most notably the Mayers' contribution to the virial equation of state and Green and Kubo's (linear response theory), coupled with the rapid development of simple, deterministic algorithms for simulating non-equilibrium systems, has opened the door to a tractable non-equilibrium thermodynamic theory applicable beyond the linear regime. 

Simulation is at its most useful and powerful when providing pseudo-experimental data to test these new theories. Atomistic simulation, for example is more usefully employed in suggesting new constitutive equations; recent work has suggested ways in which to handle the treatment of shockwaves and viscous flow in ultra thin films by going beyond Newton's law of viscosity and Fourier's law of heat conduction. 

New fluctuation theorems and formulae have been expounded and tested using fairly simple computer simulation algorithms. Many systems of interest involve a multitude of length and timescales and there is therefore a need for new algorithms capable of bridging these.

Local Organisers:

  • Dr Karl Travis
  • Dr Fernando Bresme    

Confirmed Speakers

  • Dick Bedeaux, Norwegian University of Science and Technology, Norway.
  • Peter Cummings, Vandervilt University, USA
  • Peter Daivis, RMIT, Australia
  • Denis Evans, Australian National University, Australia
  • David Heyes, Imperial College, UK
  • Clare McCabe, Vanderbilt University, USA
  • Bernard Rousseau, CNRS, France
  • Billy Todd, Swinburne, Australia
  • Tim Spencer, Sheffield Hallam University, UK


Before 17 April 2013
£60 - non-RSC members
£50 - RSC members)

After 17 April 2013
£80 - All delegates

The conference fee includes lunch and refreshments on 26th and 27th.

Abstracts for Contributed Talks

The deadline for abstract submission was 8th of March.

Related Links

Link icon Register online
Joint CCP5-RSC Workshop on Advances in Theory and Simulation of non-Equilibrium systems

Link icon Imperial College London
Department of Chemistry

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Contact and Further Information

Dr Fernando Bresme CChem FRSC
Local Organiser

Dr Karl Travis CChem MRSC
Local Organiser