All Files

  1. 20 united atom PE chains with ~400 repeating units
  2. 1 ns constant stress simulation performed at 500 K and atmsopheric pressure (Generates well equilibrated melt)
  3. Cool to 425 K at 2 K/ns (still isotropic)

Below conditions not for constant stress?

  • Biaxial strain applied - 2x in X and 3x in Y
  • Quench melt to 375 K, hold for 20 ns

pe400tilt6l : Constant Volume Files

  1. constant strain rate of 10e7
  2. Poisson ratio assumed 0.5
  3. Crystallization time of 10ns - total strain of 1 in z dimension

aniso : Constant Stress Files

  1. Start from unoriented melt, 425 K for 2 ns (equilibration)
  2. Quench melt to 375 K
  3. Constant stress of 800 MPa in z-axis
  4. timestep - 1 femtosecond
  5. 20 ns total crystallization process