Validation¶

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

Simple fluids¶

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)

[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).

[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).