Simulation techniques

   Simulation techniques Over the years I have worked on many different research topics. From a molecular simulation point of view a different field often mean that we need to compute different properties. In most cases, I found that the molecular simulaitons I was using were not optimal for these new systems and novel algorithms had to be developed. Most of these algorithms are described in the textbook Understanding Molecular Simulation  that Daan Frenkel and I wrote. 

Some higlights (in reverse chronological order) include:

  • Simulations on GPUs: for screening large numbers of porous materials for various applications we had to compute the adsorption isotherms very efficiently. Our 2012 JCTC article describes how a simulation that took us 5 days on a CPU can now be computed in 1 minute on a GPU. This difference made it possible to screen millions of materials!
  • Monte Carlo simulation with imposed surface tension: