Validation

The simulation package is regularly run against various tests which reproduce results from physics literature.

Simple fluids

Thermodynamics

Lennard–Jones potential

values for the truncated and shifted Lennard–Jones potential in three dimensions:

  cutoff radius density temperature pressure potential energy per particle isochoric specific heat isothermal compressibility
  r_c^* \rho^* T^* P^* U^* c_V/k_B \chi_T \rho k_B T
[1] 4.0 0.3 3.0 1.023(2) -1.673(2)    
[2] 4.0 0.3 3.0 1.0245 -1.6717   0.654(20)
[*] 4.0 0.3 3.0 1.0234(3) -1.6731(4) 1.648(1) 0.67(2)
               
[1] 4.0 0.6 3.0 3.69(1) -3.212(3)    
[2] 4.0 0.6 3.0 3.7165 -3.2065   0.183(2)
[*] 4.0 0.6 3.0 3.6976(8) -3.2121(2) 1.863(4) 0.184(5)
[1] Molecular dynamics simulations, J. K. Johnson, J. A. Zollweg, and K. E. Gubbins,
The Lennard-Jones equation of state revisited, Mol. Phys. 78, 591 (1993).
[2] Integral equations theory, A. Ayadim, M. Oettel, and S Amokrane,
Optimum free energy in the reference functional approach for the integral equations theory, J. Phys.: Condens. Matter 21, 115103 (2009).

[*] Result obtained with HAL’s MD package (4000 particles, NVT ensemble with Nosé–Hoover chain)

Transport

Weeks–Chandler–Andersen potential

[1] Molecular dynamics simulations, D. Levesque and W. T. Ashurst,
Long-Time Behavior of the Velocity Autocorrelation Function for a Fluid of Soft Repulsive Particles, Phys. Rev. Lett. 33, 277 (1974).

Binary mixtures

Transport

Kob–Andersen mixture

[1] Molecular dynamics simulations, P. Bordat, F. Affouard, M. Descamps, and F. Müller-Plathe,
The breakdown of the Stokes–Einstein relation in supercooled binary liquids, J. Phys.: Condens. Matter 15, 5397 (2003).