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Simulation of block copolymer interfaces
Andrei Zvelindovsky
School of Computing, Engineering and Physical Sciences
University of Central Lancashire, Preston, United Kingdom
2
BCP
ODT
Structure Dynamics
3
Model
A
B
SCFT or Ginzburg-Landau
noise
I=A,B
ODT
Structure Dynamics
I
I FD
t
2
4
Cell dynamics simulation
δψ
ψδFM
t
ψ 2
r'rr'rr'rr(r)
Gdd
BDHdF
22
2
432
432
ECAH
Ohta-Kawasaki, 1986
● T. Kawakatsu,
Stat. Phys. of Polymers, 2004,
Springer
5
Block copolymers under external fields
Outlook
• Thin films
• Shear
• Vesicles
• Electric field
6
Outlook
• Thin films
• Shear
• Vesicles
• Electric field
7
Dynamic AFM
SBS film
A. Knoll,
K. Lyakhova,
A. Horvat,
G. Krausch,
A. Sevink,
AZ,
R. Magerle
(2004)
Nature Materials
8
contour lines
Thin films Experiment vs Simulation
SFM
A. Knoll,
A. Horvat,
K. Lyakhova,
G. Krausch,
A. Sevink,
AZ
R. Magerle
(2002)
Phys. Rev. Lett.
K. Lyakhova,
A. Horvat,
AZ ,
A. Sevink
(2006)
Langmuir
9
A. Knoll,
A. Horvat,
K. Lyakhova,
G. Krausch,
A. Sevink,
AZ
R. Magerle
(2002)
Phys. Rev. Lett.
10
Thin film simulation
ABA-block
copolymer
A. Knoll,
K. Lyakhova,
A. Horvat,
G. Krausch,
A. Sevink,
AZ,
R. Magerle
(2004)
Nature Materials
11
Details: Experiment vs Simulation
Nucleation
Experiment
Simulation
A. Knoll,
K. Lyakhova,
A. Horvat,
G. Krausch,
A. Sevink,
AZ,
R. Magerle
(2004)
Nature Materials
12
Kinetics of Cylinder-to-PL transition
A. Knoll, K. Lyakhova, A. Horvat, G. Krausch, A. Sevink, A. Zvelindovsky, R. Magerle (2004) Nature Materials
Annihilation
Experiment
Simulation
A
Details: Experiment vs Simulation
13
Outlook
• Thin films
• Shear
• Vesicles
• Electric field
14
sh
ea
r ra
te
Block copolymer spheres in shear flow
Experiment I.W. Hamley, et al.
J. Chem. Phys. (1998)
polymer
M. Pinna, A. Zvelindovsky, S. Todd, G. Goldbeck-Wood
(2006) J. Chem. Phys.
15
Ordering under shear
shear rate
M. Pinna, A. Zvelindovsky, S. Todd, G. Goldbeck-Wood
(2006) J. Chem. Phys.
Double layer
Single layer
Y-T Hong, D. H. Adamson,
P. M. Chaikin, R. A. Register,
Soft Matter 5 (2009), 1687.
y
z
polymer
Double layer
Poster P.24
Pinna M., Zvelindovsky A. V., Guo X., Stokes Ch. L.,
Soft Matter 7 (2011) 6991.
Single layer “puzzle”
Pinna M., Zvelindovsky A. V., Guo X., Stokes Ch. L.,
Soft Matter 7 (2011) 6991.
19
Outlook
• Thin films
• Shear
• Vesicles
• Electric field
How
?
20
Dynamics
A
B
2
2
zG I
I
Electric field
z E
I
I FD
t
2G
noise
I=A,B
external fields
I
I FD
t
2
21
Lamellae in electric field
A. Böker, H. Elbs, H. Hänsel, A Knoll, S Ludwigs,
H. Zettl, V. Urban, V. Abetz, A. Müller, G. Krausch (2002) Phys. Rev. Lett.
22
Lamellae in electric field
Experimental scattering function
ODT
A
B
A. Böker, H. Elbs, H. Hänsel, A. Knoll, S. Ludwigs,
H. Zettl, V. Urban, V. Abetz, A. Müller, G. Krausch (2002) Phys. Rev. Lett.
Kinetic or Thermodynamic factors ?
23
E
AZ, A. Sevink (2003) Phys. Rev. Lett.
Lamellae in electric field
simulation
ODT
6
8
M. Pinna,
L. Schreier,
AVZ
(2009) Soft Matter
CDS
Lamellae in electric field
25
Spheres in electric field
250 nm TEM
E
AFM
E
simulation
T. Xu,
AZ,
A. Sevink,
O. Gang,
B. Ocko,
Yu. Zhu,
S. Gido,
T. Russell
(2004)
Macromolecules
E
250 nm
26
Cylinders in electric field
E
?
27
simulation
E
TEM
Cylinders in electric field
T. Xu,
AZ,
A. Sevink,
K. Lyakhova,
H. Jinnai,
T. Russell
(2005)
Macromolecules tim
e
28
simulation
E
TEM
Cylinders in electric field
T. Xu, AZ, A. Sevink, K. Lyakhova, H. Jinnai, T. Russell
(2005) Macromolecules
Intermediate stages of transition
29
X
Y
X
Y
[110] -
[112] -
D. Ly, T. Honda, T. Kawakatsu, AZ
(2007) Macromolecules
Gyroid under electric field
30
Y
X
Electric field along [111]
E
D. Ly, T. Honda, T. Kawakatsu, AZ
(2007) Macromolecules
31
Gyroid: Electric field along [111]
5-fold connections
D. Ly, T. Honda, T. Kawakatsu, AZ
(2007) Macromolecules
32
Gyroid: intermediates
Eskimergen, Mortensen, Vigild (2005)
Macromolecules
D. Ly, T. Honda, T. Kawakatsu, AZ (2007)
Macromolecules
Simulation
33
Gyroid: Threshold of Electric Field T
ran
sitio
n t
ime
~ E 2
D. Ly, T. Honda, T. Kawakatsu, AZ (2007) Macromolecules
2/3
3/1
2/1
)(~~
~
)(~
C
C
TT
TT
Landau
Lifshitz-Slyozov
34
Outlook
• Thin films
• Shear
• Vesicles
• Electric field
35
Micelle-vesicle transition
J. Leng, S. U. Egelhaaf, M. E. Cates, Biophys. J. 85 (2003) 1624.
kinetic control
collapse coalescence growth
Ostwald ripening
& vesicle fusion
and fission closure
36
Large-scale field-theoretical computer simulation on spontaneous vesicle formation
Spontaneous vesicle formation by SCFT based computer simulation
AiBj Gaussian chain in a one bead solvent
A B
S hydrophilic hydrophobic
Micelle-vesicle transition
A. Sevink, AZ (2005) Macromolecules
37
Vesicles
A. Sevink,
AZ
(2005)
Macromolecules
20% of
A B
in a selectile
bad solvent
2 2
micro-
vs.
macrophase
separation
38
Vesicle formation
uni-layer vesicle
time
A. Sevink, AZ (2005) Macromolecules
39
Vesicle fusion
time
A. Sevink, AZ (2005) Macromolecules
40
Vesicle fusion
uni-layer vesicle
time
A. Sevink, AZ (2005) Macromolecules
41
A B 2 3
A B 2 5
L. Zhang, C. Bartels, Yi. Yu, H. Shen,
A. Eisenberg (1997) Phys. Rev. Lett.
TEM
Nano-structured particles
A. Sevink, AZ (2005)
Macromolecules
42
Contributors
Leiden University, NL
Agur Sevink
University of Bayreuth, Germany
Armin Knoll
Andriana Horvat
Alexander Böker
Larisa Tsarkova
Georg Krausch
Reading University
Ian Hamley Chemnitz University, Germany
Robert Magerle
MesoDyn team:
Hans Fraaije
Olaf Evers
Peter Altevoght
Bernard van Vlimmeren
Natasha Maurits
… ++
Eindhoven University, NL
Katya Lyakhova
UCLan, Preston
Marco Pinna
Dung Ly
Xiaohu Guo
Ludwig Schreier
UMass, USA
Tom Russell
SGI Origin 3800, SARA, Amsterdam
SGI Altix 3700, UCLan, Preston
UC Berkeley, USA
Ting Xu
Accelrys Ltd, Cambridge
Stephen Todd
Gerhard Goldbeck-Wood Tohoku University, Sendai, Japan
Toshihiro Kawakatsu
Tokyo Institute of Technology
Takashi Honda
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