Project Tasks

Giacomo Becatti
September 2019

1 Task 1
1.1 Part 1
At high temperature (T → − ∞) the high thermal energy into the system will make the alignment of
the rods have equal probability to point in any direction between −π and π, to work out a value
for the probability P (Θ) we start from the normalization requirement for a probability function as
shown below

Z π
dΘP (Θ) = 1 (1)
−π
Z π
dΘP = 1 (2)
−π
Z π
P dΘ = 1 (3)
−π
P [Θ]π−π = 1 (4)
P 2π = 1 (5)
1
P = (6)
2π
Rπ
We can now workout the value of S starting from the integral −π
dΘP (Θ) cos2 Θ

Z π
dΘP (Θ) cos2 Θ (7)
−π
Z π
1
= dΘ cos2 Θ (8)
2π −π
Z π
1 1 cos Θ
= dΘ + (9)
2π −π 2 2
1 1
= [π + [sin 2Θ]π−π ] (10)
2π 2
1
= (11)
2

1
 From here we can finally evaluate the value of S using S = 2(h(n · v)2 i − 1/2) to find that:
 
1 1
S=2 − =0 (12)
2 2

1.2 Part 2
Used numerical integration (see Appendix) to solve the integral
Z pi
θ2
 
1
√ dΘ exp − cos2 (θ) (13)
aT 2π −π 2(aT )2

The integral was evaluated for a set of temperatures (actually of aT, thus with arbitrary units)
between 0.2 and 20.1, then the resulting values were plotted as S vs T in fig. 1 Note the first values

Figure 1: Plot of the order parameter

fluctuates around 1, in one case going above (1.0006), this is probably due to the precision related
to ”real”. The main thing noticeable from the graph is that to an increase of the temperature
corresponds a decrease in the value of the order parameter. Consider that this only provides a
”qualitative” idea of the dependence of the order parameter on T, as a few simplifications have
been made. First the arbitrary temperature scale doesn’t provide
R π a proper relation to a ”real life”
scenario, also the normalization constant necessary to ensure −π dθP (θ) = 1 was left out, then the
2 and the 1/2 factors have also been omitted. In the special case where T → 0 it is necessary to
evaluate the limit limT →0 P (θ)

θ2
 
1
lim √ exp − =0 (14)
T →0 aT 2π 2(aT )2

2
 Rπ
This leads to −π dθP (θ) cos2 θ = 0 and thus S=-1 Another way to approach this is done by noting
that since the variance σ, which is a measure of the ”spread” of the distribution is proportional
to the temperature, then as T → 0 σ → 0 as well, thus the spread of the function goes to 0, that
is the distribution is now a spike on the mean value (in this case 0), this, given the normalization
requirement, means that the distribution now tends to a Dirac’s delta distribution, so that now
P (θ) = δ(θ), so now we’ve got:
Z π
dθδ(θ) cos2 (θ) = cos2 (0) = 1 −→ S = 1 (15)
−π

2 Task 2
2.1 3d Case
Following the calculations for a 3d nematics on the Masao Doi book. Let ω(û, û0 ) be interaction
potential between two neighbouring molecules (which will be approximated as rods) where û, û0 are
unit vectors along the long axis of the rods, if θ is the angle between the rods, ω will decrease as
θ decreases. Following through the calculations an expression for I(x), where I is basically S only
expressed in terms of x, a parameter which include S:
kB T
I(x) = x
U
Where x = βU S, and β = (kB T )−1 , it is seen that, substituting for x, then I=S, however, keeping
it that way it is possible to find the value of S corresponding to a value of T by finding the solution
to the system of equations formed by
kB T
I(x) = x
U
and R1 3 2 1
du (u − ) exp(xu2z )
I(x) = 0 R21 z 3 (16)
0
du exp(xu2z )
To solve the
R above integral, as no elementary function can be found as a primitive of an integral of
the form dx exp(ax2 ), a numerical methods has been used (as above, see appendix for the code
listing) to solve for the numerator and the denominator separately over a range of x values, each
time dividing the numerator by the denominator, for the resulting function see the graph in fig.
2 Then, using Matlab, especially the interpolate function, a set of values of S corresponding to a
set of T (for which, cause the ignorance of the value of the interaction potential, an arbitrary scale
has been used), these values are reported in the following graph (fig. 3). Observing the graph it
is possible to see how the order parameter decreases with the increase of the temperature up to
a value where it drops to 0 (in the graph a T=0.14 of the arbitrary scale here used, where the
order parameter is about S=0.55), this can be identified as the transition temperature between the
isotropic (S=0) and the nematic (S > 0) state

3
 Figure 2: Plot obtained from the numerical integration of I(x)

Figure 3: Plot of the order parameter

3 Appendix
3.1 Task 1

program i n t e g r a l
i m p l i c i t none
real :: d Theta

4
 real :: a, b
real :: Theta
real :: T
real , parameter :: p i =3.14159265
real , external :: dist
real :: resul
integer :: i

a=−p i
b=p i
d Theta=(b−a ) / 1 0 0 0 .
T=0.1
open ( unit =20 , f i l e=” v a l u e s . c s v ” , status=” r e p l a c e ” )
do i =1, 200

c a l l t r a p e z ( d i s t , a , b , d Theta , T, r e s u l )
T=T+0.1
print ∗ , r e s u l
write ( 2 0 , ∗ ) T, ” , ” , r e s u l
enddo

close (20)

end program i n t e g r a l

function d i s t ( Theta , T)
i m p l i c i t none
real , intent ( in ) :: Theta , T
real , parameter :: p i =3.14159265
real :: dist

d i s t =1/(T∗ sqrt ( 2 ∗ p i ) ) ∗ exp(−Theta ∗ ∗ 2 / ( 2 ∗ (T∗ ∗ 2 ) ) )

return
end function

subroutine t r a p e z ( f , a , b , h , T, i n t e g r a l )
i m p l i c i t none
real :: f
real :: a, b
real :: h
real , intent ( out ) :: integral
real :: x
real :: area
real :: T
x=a
i n t e g r a l =0.

5
 do while ( x . l e . b )
a r e a =( f ( x , T)+ f ( x+h , T) ) / 2 ∗ ( ( x+h)−x )
i n t e g r a l=i n t e g r a l+a r e a
x=x+h
enddo
return
end subroutine

6
3.2 Task 2
Numerical integration for Maier 3d, the trapez subroutine has been omitted as is the same as above
program m a i e r s a u p e 3 d
i m p l i c i t none

real :: x, u z ! v a r i a b l e s x and uz
real :: dx , du ! x and u z s t e p s i z e
integer :: N ! number o f d a t a p o i n t s
real :: x low , x upp ! l o w e r and upper l i m i t f o r x
real :: a, b, h ! l i m i t s o f i n t e g r a t i o n and s t e p s i z e
real :: I ! I (X)
real :: num , den ! w i l l s t o r e v a l u e o f i n t e g r a t e d num and

integer :: j, k ! just step variables for loops

real , external :: d e n i n t , num int ! functions to i n t e g r a t e

a =0.
b=1.
h =0.001
x l o w =0.
x upp =88.
dx =0.001
N=int ( ( x upp−x l o w ) / dx )
x=x l o w
open ( unit =21 , f i l e=” maier3d . c s v ” , status=” r e p l a c e ” )
do j =1,N
c a l l t r a p e z ( num int , a , b , h , x , num)
c a l l t r a p e z ( d e n i n t , a , b , h , x , den )
x=x+dx
I=num/ den
write ( 2 1 , ∗ ) x , ” , ” , I
enddo
close (21)
end program m a i e r s a u p e 3 d

function num int ( u z , x )

i m p l i c i t none
real , intent ( in ) :: x, u z
real : : num int
num int = 3 . / 2 . ∗ ( u z ∗ ∗ 2 − 1 . / 3 . ) ∗ exp ( x∗ u z ∗ ∗ 2 )
return
end function

function den int ( u z , x)

i m p l i c i t none

7
 real , intent ( in ) :: x, u z
real :: den int
d e n i n t=exp ( x∗ u z ∗ ∗ 2 )
return
end function