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 | |
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[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).