Thermophysical Properties of Fluids: multi-scale modelisation approaches

Newton is a classical molecular dynamics code: it computes the trajectory of a collection of particles by numerically solving Newton's equations of motion. Newton can model atoms, simple organic molecules, polymers, biological molecules and coarse-grained systems using a collection of inter- and intra-molecular forcefields. Newton has been developped in our laboratory to study transport properties in simple organic fluids and fluid mixtures.

Main features are listed below...

  • Solves differential equations of motion using the Velocity-Verlet algorithm.
  • Handles pairwise Lennard-Jones, Buckingham, DPD, Coulombic potentials (with Ewald or particle-mesh Ewald).
  • Includes bond, bend, dihedral, improper intra-molecular potentials.
  • Rattle constraints between any pair of particles in the same molecule.
  • NVE, NVT, NPT ensembles with P and T control via Nosé/Hoover or Berendsen thermo/barostat.
  • Implements several non-equilibrium algorithms (HeX, BD-RNEMD algorithms) dedicated to the study of heat, mass and momentum transport. It has been widely applied to the prediction of diffusion, viscosity or thermal diffusion coefficients (Soret effect).

Specific features are listed below...

  • Newton is coupled with our Monte Carlo Gibbs code to take advantage of the best of the two worlds: hybrid Monte Carlo-molecular dynamics simulations.
  • Newton can handle united atoms forcefield, including the Anisotropic United Atoms model.
  • Newton has been optimized for multicore machines with parallel programming using both MPI and OpenMP librairies.