Bi 11:

Phn tch d liu m phng

Under construction.

Sai s

Sai s tnh t N php o c lp hoc thu c t m phng:

1
A=
N

Ai

mean value

i=1

1
2
=
(
A

A)

N 1 i=1 i

N
A= A
N

unbiased standard deviation

standard error of mean (standard deviation of mean)

gi tr trng i km sai s

Hm tng quan
(correlation function)

Tng quan
( A A)( B B )
corr ( A , B)=
A B
A = A2 A 2

B = B 2 B 2

Hm tng quan
C (s 1 , s 2 )=corr ( A( s1 ) , B (s 2 ))
s - khng gian hoc thi gian

C (s 1 , s 2 )=C (s1 s 2 )

with translational symmetry

C (s 1 , s 2 )=C (|s1s 2|)

with translational & rotational symmetry

Hm tng quan
(correlation function)

Tng quan
( A A)( B B )
corr ( A , B)=
A B
A = A2 A 2

B = B 2 B 2

Hm tng quan
C (s 1 , s 2 )=corr ( A( s1 ) , B (s 2 ))
s - khng gian hoc thi gian

C (s 1 , s 2 )=C (s1 s 2 )

with translational symmetry

C (s 1 , s 2 )=C (|s1s 2|)

with translational & rotational symmetry

Hm t tng quan
(autocorrelation function)

L hm tng quan ca mt i lng vi chnh n:

C (s 1 , s 2 )=corr ( A( s1 ) , A(s 2 ))

Hm t tng quan theo ta :

C ( ri , rj )=

( A( ri ) A)( A( rj ) A)
2

Hm t tng quan theo thi gian:

T

C (t )=

1 1
( A(t ' ) A)( A(t ' +t ) A) dt '

2
T 0

ng dng ca hm tng quan

di tng quan:
C ( ri , rj )=C 0 e

|
r i rj|/

- correlation length

di tng quan c th c trng cho tnh cht pha ca h.

Vd. trong m hnh Ising:

|T T c|

Thi gian t tng quan:

C (t)=C 0 et /

- autocorrelation time
T

1
Tnh t d liu m phng: C (t )dt
C0 0

Trong m phng, cc gi tr ly mu trong 1 ln m phng

c coi l c lp nu thi gian gia cc ln ly mu ln
hn ng k so vi thi gian t tng quan .

Thi gian hi phc (relaxation time)

Qu trnh hi phc l qu trnh tin v trng thi cn bng t

mt trng thi mt cn bng
i vi nhiu h qu trnh hi phc tun theo hm m:
A(t )= A0 et /

A(t )= A0 (1et / )

c gi l thi gian hi phc.

Tnh thi gian hi phc t d liu m phng:

1
A(t)dt

A0 0

Thi gian ti u tin

(first passage time)

L thi gian cn thit mt qu trnh ngu nhin t mt gi

tr ch no ln u tin.
First passage time distribution
for 1D Brownian motion:

x0
f (t )=
exp
3
4Dt
4 D t
|x 0|

Hm phn b bn knh
(radial distribution function)

Thng dng xc nh cu trc ca cht lng

C th o c bng thc nghim

S(k) l nh Fourier ca g(r).

Hm phn b bn knh

http://rkt.chem.ox.ac.uk/lectures/liqsolns/liquids.html

Khong cch u cui ca polymer

(end-to-end distance)
N

R= R 2

R = ri
i=1

Chui l tng (ideal chain)

R N 1/ 2

Chui t trnh (self-avoiding chain): theo l thuyt Flory

R N

d
(d +2)

R N 3/5

d - s chiu
(d=3)

Nng lng t do
F ( q)=k B T ln P (q)

P(q): phn b thu c t m

phng nhit T

F(q) nng lng t do ph

thuc vo q.

Phng php n histogram

T d liu m phng cho 1 nhit , ta c th tnh trung bnh

nhit ng cc nhit khc.
s trng thi trong
khong (E, E+dE)

N (E )
'

N ' (E )= N (E )e

N ( E ) A( E )
A=

N ( E )
E

(' ) E

( ' ) E
N
(
E
)
A(
E
)e

A' =

( ' ) E
N
(
E
)e

E

Phng php a histogram

Weighted Histogram Analysis Method (WHAM)
A. M. Ferrenberg & R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989)

Gi s c R histogram thu c t cc m phng ti R nhit

khc nhau:

N k ( E ) , k =1,2,... , R

N k ( E )=nk

k =

1
k BT k

tng s trng thi trong m phng k

Z = g (E )e E = P ( , E )
E

hm mt trng thi

hm phn hoch

N k ( E ) P ( k , E ) g ( E ) e E

=
nk
Z ( k )
Z ( k )
N k(E) E
g (E )
e Z ( k )
nk
k

f k =ln Z ( k )
N k(E)
g ( E )
exp( f k +k E )
nk

C th tnh g(E) trung bnh t nhiu m phng:

R

N k (E )
g ( E )= w k (E )
exp( f k + k E )
nk
k =1
cc trng s

w k (E )=1
k =1

 gim thiu sai s, chn:

n k exp( f k k E )

w k ( E )=

nl exp( f l l E )
l=0

Khi :

N k (E )
g (E )=

k =1

nl exp ( f l l E )
l =0

f k =ln Z ( k )=ln P ( k , E )
E

P (k , E )= g ( E )e

k E

Ta c h phng trnh t hp:

R

k E

N k (E)e
P (k , E )=

k =1
R

nl exp( f l l E )
l=0

f k =ln P (k , E )
E

Gii h trn bng p/p t hp cho n khi fk hi t:

| f k (n) f k (n1)|<
k

n l th t vng lp

sai s nh: =105

Sau khi c cc gi tr fk c th tnh P(,E) ti nhit bt k:

R

N k ( E )e E
P ( , E )=

k=1

nl exp( f l l E )
l=0

A( E ) P ( , E )
E
A=
P ( , E )
E

 phng php hot ng tt cc histogram cn giao nhau.