Simulation Study of Phase Transition of Diblock Copolymers

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Presentation transcript:

Simulation Study of Phase Transition of Diblock Copolymers 20075596 Sang-Byung Park Polymer Materials Physics Laboratory, POSTECH 1

Polymer Materials Physics Laboratory, POSTECH Self-assembled phases of the block copolymers Segalman, R. A. Mater. Sci. Eng. 2005, R48, 191 Polymer Materials Physics Laboratory, POSTECH 2

Polymer Materials Physics Laboratory, POSTECH OCTA 2007 Integrated simulation system for soft materials http://octa.jp GOURMET : Graphical Open User interface foR Multi-scale analysis EnvironmenT COGNAC : COarse-Grained molecular dynamics program by NAgoya Cooperation PASTA : Polymer rheology Analyzer with Slip-link model of enTAnglement SUSHI : Simulation Utilities for Soft and Hard Interfaces MUFFIN : MUltiFarious FIeld simulatior for Non-equilibrium system Polymer Materials Physics Laboratory, POSTECH 3

Polymer Materials Physics Laboratory, POSTECH COGNAC COarse-Grained molecular dynamics program by NAgoya Cooperation Coarse-grained model United atom model - A methylene (CH2) unit is represented by single mass point Gay-Berne potential model - A rigid part of molecule is represented by single ellipsoid Bead-spring model - Several monomer units are represented by single bead (mass point) Basic functions Molecular dynamics Langevin dynamics Energy minimization Potential functions Two, three, and four body bonding potential Non-bonding interaction, e.g. LJ, GB, Coulomb External potential, e.g. electric field, solid wall Polymer Materials Physics Laboratory, POSTECH 4

Polymer Materials Physics Laboratory, POSTECH Dynamics algorithm Polymer Materials Physics Laboratory, POSTECH 5

Dynamics algorithm NVE : Micro canonical ensemble NVT_Nose_Hoover : Temperature control by the Nose-Hoover method NVT_Berendsen : Temperature control by loose-coupling method NVT_Kremer_Grest : Temperature control by random force (Langevin dynamics) NPH_Andersen : Pressure control by the Andersen extended Hamiltonian method NPH_Parrinello_Rahman : Anisotropic pressure control by the Parrinello-Rahman extented Hamiltonian method NPH_Brown_Clarke : Anisotropic pressure control by loose-coupling method NPT_Andersen_Nose_Hoover : NPH_Andersen + NVT_Nose_Hoover NPT_Andersen_Kremer_Grest : NPH_Andersen + NVT_Kremer_Grest NPT_Parrinello_Rahman_Nose_Hoover : NPH_Parrinello_Rahman + NVT_Nose_Hoover NPT_Parrinello_Rahman_Kremer_Grest : NPH_Parrinello_Rahman + NVT_Kremer_Grest NPT_Berendsen : Pressure and temperature control by loose-coupling method (Only isotropic) NPT_Brown_Clarke : Pressure and temperature control by loose-coupling method (Anisotropic is possible) SLLOD_T_Const : Shear flow by SLLOD+Lees-Edwards boundary conditions, and temperature control by the constraint method SLLOD_PT_Const : SLLOD_T_Const + c axis of the unit cell changes DPD : Dissipatice particle dynamics

Used Potential R0 = 1.0σ Rmax = 1.5σ k = 30ε/σ2 σ = 1.0σ ε = 1.0ε Used bond stretching potential R0 = 1.0σ Rmax = 1.5σ k = 30ε/σ2 σ = 1.0σ ε = 1.0ε rcut = 1.12246σ

NVT_Kremer_Grest (Langevin dynamics) Friction constant Г = 0.5

How to control the temperature ?

Polymer Materials Physics Laboratory, POSTECH Self-assembled phases of the block copolymers Segalman, R. A. Mater. Sci. Eng. 2005, R48, 191 Polymer Materials Physics Laboratory, POSTECH 10

Polymer Materials Physics Laboratory, POSTECH SUSHI Simulation Utilities for Soft and Hard Interface SUSHI calculates the equilibrium and non-equilibrium structures in polymer blends and block copolymers by solving the self-consistent Edwards equation. Parameters for running the SUSHI Controlling parameters for the SCF calculation Spatial mesh Components of the system and their compositions χ-parameters for the interactions between segments External conditions, by which the regions of the A and B domains are specified. Polymer Materials Physics Laboratory, POSTECH 11

Experimental condition of SUSHI engine 1 NA = 15 NB = 15 χ = 0.2~1 2 NA = 10 NB = 20 χ = 0.2~1 3 NA = 5 NB = 25 χ = 0.2~1

Results of SUSHI engine NA=NB=15, χ=0.3 NA=NB=15, χ=0.4 NA=NB=15, χ=0.5 χN=9, φ=0.5 χN=12, φ=0.5 χN=15, φ=0.5

Results of SUSHI engine NA=10 NB=20, χ=0.4 NA=10 NB=20, χ=0.5 NA=10 NB=20, χ=0.6 χN=9, φA=0.33 χN=12, φA=0.33 χN=15, φA=0.33