Tag: Materials for Energy

KMC/DMC are general purpose programs for the simulation of chemical reactions taking place at crystal surfaces. The used simulation method is a Discrete Event Simulation with continuous time. In the literature this is commonly called a Dynamic Monte Carlo simulation (DMC) or Kinetic Monte Carlo simulation (KMC). The general purpose nature of the program is visible in a clear separation between model and (simulation) method. The simulation model is specified in terms of surface structure and changing patterns, reflecting the reactions taking place at the surface. Several methods can be employed on the model differing only in simulation speed and memory use.

libNEGF is a Fortran2008 library for Non Equilibrium Green’s Functions. It can be used to solve efficiently open boundary conditions problems for quantum transport in devices.

MetalWalls A classical molecular dynamics software dedicated to the simulation of electrochemical systems. Its main originality is the inclusion of a series of methods whichallow a constant electrical potential to be applied to the electrode materials. It also allowsthe simulation of bulk liquids or solids using the polarizable ion model and the aspherical ionmodel.MetalWallsis designed to be used on high-performance computers and it has alreadybeen employed in a number of scientific publications. It was for example used to study thecharging mechanism of supercapacitors (Merlet et al.,2012), nanoelectrowetting (Choudhuriet al.,2016) and water desalination devices (Simoncelli et al.,2018).