Presentation is loading. Please wait.

Presentation is loading. Please wait.

Simulation Study of Phase Transition of Diblock Copolymers

Published byFranklin Summers Modified over 6 years ago

Similar presentations

Presentation on theme: "Simulation Study of Phase Transition of Diblock Copolymers"— Presentation transcript:

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

2 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

3 Polymer Materials Physics Laboratory, POSTECH
OCTA 2007 Integrated simulation system for soft materials 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

4 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

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

6 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

7 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 = σ

8 NVT_Kremer_Grest (Langevin dynamics)
Friction constant Г = 0.5

9 How to control the temperature ?

10 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

11 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

12 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

13 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

14 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

Download ppt "Simulation Study of Phase Transition of Diblock Copolymers"

Similar presentations

Time averages and ensemble averages

Time averages and ensemble averages
Simulazione di Biomolecole: metodi e applicazioni giorgio colombo

Simulazione di Biomolecole: metodi e applicazioni giorgio colombo
Statistical mechanics

Statistical mechanics
7/12/04CIDER/ITP Short Course Composition and Structure of Earth’s Interior A Perspective from Mineral Physics.

7/12/04CIDER/ITP Short Course Composition and Structure of Earth’s Interior A Perspective from Mineral Physics.
Alexei E. Likhtman, Sathish K. Sukumuran, Jorge Ramirez

Alexei E. Likhtman, Sathish K. Sukumuran, Jorge Ramirez
Modeling Mesoscale Structure In Comb Polymer Materials for Anhydrous Proton Transport Applications Barry Husowitz Peter Monson.

Modeling Mesoscale Structure In Comb Polymer Materials for Anhydrous Proton Transport Applications Barry Husowitz Peter Monson.
Formulation of an algorithm to implement Lowe-Andersen thermostat in parallel molecular simulation package, LAMMPS Prathyusha K. R. and P. B. Sunil Kumar.

Formulation of an algorithm to implement Lowe-Andersen thermostat in parallel molecular simulation package, LAMMPS Prathyusha K. R. and P. B. Sunil Kumar.
Biological fluid mechanics at the micro‐ and nanoscale Lecture 7: Atomistic Modelling Classical Molecular Dynamics Simulations of Driven Systems Anne Tanguy.

Biological fluid mechanics at the micro‐ and nanoscale Lecture 7: Atomistic Modelling Classical Molecular Dynamics Simulations of Driven Systems Anne Tanguy.
Advanced Molecular Dynamics Velocity scaling Andersen Thermostat Hamiltonian & Lagrangian Appendix A Nose-Hoover thermostat.

Advanced Molecular Dynamics Velocity scaling Andersen Thermostat Hamiltonian & Lagrangian Appendix A Nose-Hoover thermostat.
Thermal boundary conditions for molecular dynamics simulations Simon P.A. Gill and Kenny Jolley Dept. of Engineering University of Leicester, UK A pragmatic.

Thermal boundary conditions for molecular dynamics simulations Simon P.A. Gill and Kenny Jolley Dept. of Engineering University of Leicester, UK A pragmatic.
Molecular dynamics modeling of thermal and mechanical properties Alejandro Strachan School of Materials Engineering Purdue University

Molecular dynamics modeling of thermal and mechanical properties Alejandro Strachan School of Materials Engineering Purdue University
Molecular Dynamics at Constant Temperature and Pressure Section 6.7 in M.M.

Molecular Dynamics at Constant Temperature and Pressure Section 6.7 in M.M.
Transfer FAS UAS SAINT-PETERSBURG STATE UNIVERSITY COMPUTATIONAL PHYSICS Introduction Physical basis Molecular dynamics Temperature and thermostat Numerical.

Transfer FAS UAS SAINT-PETERSBURG STATE UNIVERSITY COMPUTATIONAL PHYSICS Introduction Physical basis Molecular dynamics Temperature and thermostat Numerical.
Lecture 13: Conformational Sampling: MC and MD Dr. Ronald M. Levy Contributions from Mike Andrec and Daniel Weinstock Statistical Thermodynamics.

Lecture 13: Conformational Sampling: MC and MD Dr. Ronald M. Levy Contributions from Mike Andrec and Daniel Weinstock Statistical Thermodynamics.
Survey of Molecular Dynamics Simulations: Week 2 By Will Welch For Jan Kubelka CHEM 4560/5560 Fall, 2014 University of Wyoming.

Survey of Molecular Dynamics Simulations: Week 2 By Will Welch For Jan Kubelka CHEM 4560/5560 Fall, 2014 University of Wyoming.
Survey of Molecular Dynamics Simulations By Will Welch For Jan Kubelka CHEM 4560/5560 Fall, 2014 University of Wyoming.

Survey of Molecular Dynamics Simulations By Will Welch For Jan Kubelka CHEM 4560/5560 Fall, 2014 University of Wyoming.
Thermodynamic relations for dielectrics in an electric field Section 10.

Thermodynamic relations for dielectrics in an electric field Section 10.
Hydrodynamic Slip Boundary Condition for the Moving Contact Line in collaboration with Xiao-Ping Wang (Mathematics Dept, HKUST) Ping Sheng (Physics Dept,

Hydrodynamic Slip Boundary Condition for the Moving Contact Line in collaboration with Xiao-Ping Wang (Mathematics Dept, HKUST) Ping Sheng (Physics Dept,
Incorporating Solvent Effects Into Molecular Dynamics: Potentials of Mean Force (PMF) and Stochastic Dynamics Eva ZurekSection 6.8 of M.M.

Incorporating Solvent Effects Into Molecular Dynamics: Potentials of Mean Force (PMF) and Stochastic Dynamics Eva ZurekSection 6.8 of M.M.
Case Studies Class 5. Computational Chemistry Structure of molecules and their reactivities Two major areas –molecular mechanics –electronic structure.

Case Studies Class 5. Computational Chemistry Structure of molecules and their reactivities Two major areas –molecular mechanics –electronic structure.

Similar presentations

Ads by Google