modelling of a single polymer chain in the solution. modification of the saw method
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Logo SURUZ. Modelling of a single polymer chain in the solution. Modification of the SAW method. Alan Rudzki and Waldemar Nowicki. Schematic representation of a (112) movement. What is the Flory`s exponent ν ???. ν - is the universal scaling exponent ν = 0,6 – athermal solution - PowerPoint PPT PresentationTRANSCRIPT
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