Modelling of a single polymer chain in the solution. Modification of the SAW method.

Modelling of a single polymer chain in the Modelling of a single polymer chain in the solution.solution.

Modification of the SAW method.Modification of the SAW method.

Alan Rudzki and Waldemar Nowicki

Logo SURUZLogo SURUZ

Schematic representation of a (112) movement

What is the Flory`s exponent ν ???

• ν- is the universal scaling exponent • ν = 0,6 – athermal solution • ν = 0,5 – ideal (RW) or θ solution• ν = 0,33 – globular structure

6

gR

g

hR

h

NbR

NbR

R

g

Rh

Ideal solution

• Molecule interactions are neglect

• There is no excluded volume effect

0

0

)ln(

V

H

xnRS

mix

mix

JJJ

mix

Ideal solution(112) RW Nmax=1001

Θ solution

• solution, which is in Flory`s temperature

• the interactions:

polymer-polymer = polymer-solvent

0

0

ln JJ

STH

V

xnRS

mix

mix

J

mix

Θ solution(112) SAW Nmax=1001

Athermal solution

• the interactions:

polymer-polymer < polymer-solvent

0

0

ln JJ

HU

V

xnRS

mixmix

mix

Jmix

Athermal solution(112) SRSAW2 and (112) SRSAW3

Nmax=1001

(112)SRSAW2 (112)SRSAW3

Blocking method

Results

0 2 4 60

2

4

ln(Rh)

ln(N)

(112)SAW (112)SRSAW3

0 2 40

2

4

ln(Rh)

ln(N)

(112)SAW (112)SRSAW3

N=1001N=1001 N=101N=101

υRr Method N=1001 N=101

(112)SAW 0,51 0,51 (112)SRSAW3 0,55 0,62

• Static monte carlo metod development

• Modelling of wide spectrum of solution properties

• Modelling of solvation effect

ADVANCES OF MODIFIED SAW METHOD:

Thank you for attention