Derivation of Force and Torque on Elliptic
Molecules due to EES Potential
Abdorreza Ershadinia
December 15, 2014
1 Potential
According to the article [1] the interaction potential between substrate and
ellipsoid has tow parts, the repulsive part
12
2AσLJ 5 3 2 4
UR (A, h) = 7 35h + 70h σn + 15hσn (1)
2 2
4725 (h − σn )
and the attractive one
6
AσLJ 3 2 2 2
h − σn
UA (A, h) = − 4hσn + 2σn h − σn log (2)
24σn5 (h2 − σn2 ) h + σn
2 Force and Torque
In interaction between substrate and the ellipsoid the force and torque exerted
on ellipsoid can be easily evaluated by applying proper virtual displacement and
infinitesimal rotation to interaction potential.
By defining A as unitary operator revolving lab frame to the principal frame of
the ellipsoid and h, the distance of ellipsoid from the substrate, we are able to
define the translational variation operator which is donated by δT , as:
∂
δT [F (A, h); ] = × F (A, h + ) (3)
∂
in which F (A, h) is scalar function.
The rotational variation of F (A, h) along the unit vector n b is obtained by ap-
plying the infinitesimal orthogonal operator I + b n.σ on the operator revolving
the molecule from the lab frame to its current frame, i.e. A. The resulting
T
orientation operator would be (I + b n.σ) AT = A − AΩ according to the
anti-symmetry of the principal rotation generators σ. The discussion suggests
the definition:
∂
b , ] = × F (A − AΩ, h)
δR [F (A, h) ; n (4)
∂
where Ω = n b .σ is the rotation generator corresponding to the direction n b.
Now having all these done we are ready to calculate force and torque.
1
2.1 Force
For the force we have:
δT (UR + UA )
F = −∇(UR + UA ) = −
By operating translational variation (Eq.3) on potentials (Eq.2 and Eq.1) we
get force exerted on ellipsoid along normal vector of substrate:
12 6
2AσLJ AσLJ
21h6 + 63h4 σn2 + 27h2 σn4 + σn6 −
F = 8 2 (5)
315 (h2 − σn2 ) 3 (h2 − σn2 )
2.2 Torque
Just like what we had in calculating force, exerted torque along the unit vector
n
b is:
δR (UR + UA ) ∂ (UR + UA ) δR σn
τn = − b=−
n n
b (6)
∂σn
Now still remain one step to obtain torque formula and that is calculating
rotational variation of σn which is subject of next section.
Rotational Variation of σn
1
δR σn b T AT S2 Ab
δR n n 2
=
1 T T 2 b T AT S2 Ab
− 21 δR n n
= n
b A S Ab
n
2
1 T ∂ T
= n
b (A − AΩ) S2 (A − AΩ) nb
2σn ∂
1 T ∂ T 2 T
= n
b A S A − AT S2 AΩ − (AΩ) S2 A + O(2 ) nb
2σn ∂
1 T
= b −AT S2 AΩ − (AΩ)T S2 A + O() n
n b
2σn
if we tend to zero we have
δR σn 1 T T 2
=− b A S AΩ + (AΩ)T S2 A n
n b (7)
2σn
Now it is known that the transposed 1 × 1 matrix is equal to itself. So:
T
b T AT S2 AΩb
n n =n b T AT S2 AΩb
n
2
b T (AΩ)T S2 Ab
n b T AT S2 AΩb
n=n n (8)
Which we used the fact that diagonal matrix is invariant under transposition.
Hence, using Eq.(8) we can simplify Eq.(7) to :
δR σn 1 T
=− b (AΩ)T S2 Ab
n n (9)
σn
Finally, by using (Eq.9) the explicit form of torque appears to be:
6
AσLJ 3 3 2 2 2
h − σn
τn,A = 2 6h σn − 10hσn + 3 h − σn log nb0
12σn5 (h2 − σn2 ) h + σn
(10)
12
4AσLJ 21h5 + 30h3 σn2 + 5hσn4 b0
τn,R = 8 n (11)
315 (h2 − σn2 )
that nb0 is:
nb0 = nb T (AΩ)T S2 Ab
n n b
References
[1] Babadi M., Ejtehadi M. R., An Exact Treatment of Ellipsoid-Substrate In-
teraction, EPL , 77 (2007) 23002