Non-equilibrium Simulation School 2015 (NESS)

In September the Department hosted the second Non-equilibrium Simulation School (NESS). 

NESS 2015 delegates

Developed and ran by Dr Karl Travis, Department of Materials Science and Engineering, and Dr Fernando Bresme, Imperial College London, NESS is a training school for PhD students and industry-based researchers

The aim of the school is to give participants a firm understanding of the basic principles behind non-equilibrium molecular dynamics (NEMD) algorithms, an awareness of their advantages and disadvantages, and an appreciation of how the algorithms are translated into computer code. 

With 25 delegates in attendance, guest seminars and lectures included: Professor Michael Allen, University of Warwick; Professor Billy Todd, Swinburne University of Technology, Australia; Professor Bill Hoover, USA; Dr Manon Higgins-Bos, National Nuclear Laboratory.

Topics covered included:

  • Statistical mechanics
  • Non-equilibrium thermodynamics
  • Synthetic NEMD (SLLOD, color diffusion, Evans heat-flow algorithm, constant stress, elongational flow)
  • Direct NEMD (dual control volume methods, moving boundaries, Joule-Thomson throttling)
  • Periodic Lorentz gas

Riccardo Innocenti Malini, Materials Science and Engineering PhD student, received the best student speaker prize for his research on nucleation mechanisms of biominerals through molecular dynamics simulations.