The scale parameter σ0
now is determined as the contact parameter between the pair of molecules, and is different for each pair:
The shape anisotropy parameter χ is now defined by:
And we can see that for identical particles this definition degenerates to the familiar definition of χ in the classical Gay-Berne model
(where all particles are identical). Since σee = 2l
, σss = 2d
, κ = l/d
Hence, also the definition of σ(ui,uj,rij)
converges to the original definition (recalling that in this case
=1) in the classical GB model.
Another special case is when one molecule of the pair is spherical, i.e d = l
, so that χ=0 and
= 0 or infinity.
In this case the separation σ
depends only on the angle between the nonspheric molecule and the vector beween the molecules (and as expected - the energy doesn't depend on the orientation of the spherical molecule).
In this limit σ
The well depth of the interaction potential is defined:
is now different for each molecule.
For identical particles, again, we can see that the definition degenerates to the familiar definion of ε(ui,uj,rij)
in the classical Gay Berne model.
In the most degenerate case when the particles are
spherical and identical it can be seen that the equations reduce back to the Lennard Jones potential.