Development of realistic potentials for the simulation of directed self-assembly of PS-PMMA di-block copolymers

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 7970, Issue , 2011, Pages

  Lawson, Richard A ^a   Ludovice, Peter J ^a   Henderson, Clifford L ^a  

^a Georgia Institute of Technology   (United States)

Author keywords

Block copolymer; Lamellae; Lattice; Modeling; PMMA; Polystyrene; Self assembly; Simulation

Indexed keywords

LAMELLAE; LATTICE; MODELING; PMMA; SIMULATION;

BLOCK COPOLYMERS; COPOLYMERIZATION; DEFECTS; LITHOGRAPHY; METASTABLE PHASES; MICROELECTRONICS; PHASE SEPARATION; POLYMERS; POLYSTYRENES; SELF ASSEMBLY; STYRENE; SURFACE DEFECTS;

COMPUTER SIMULATION;

EID: 79955885293     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.879578     Document Type: Conference Paper

References (17)

1. Horsch, M.A.; Zhang, Z.; Iacovella, R.; Glotzer, S. "Hydrodynamics and Microphase Ordering in Block Copolymers: Are Hydrodynamics Required for Ordered Phases with Periodicity in More than One Dimension," J. Chem. Phys., 121(22) 11455-11462 (2004). (Pubitemid 40020684)
2. Detcheverry, F.A.; Kang, H.; Daoulas, Muller, M.; Nealey, P.F.; de Pablo, J.J. "Monte Carlo Simulations of a Coarse Grain Model for Block Copolymers and Nanocomposites," Macromolecules, 41, 4090-5001 (2008).
3. Halgren, T. A., "Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94," J. Comput. Chem., 17 (5-6), 490-519 (1996). (Pubitemid 126567067)
4. Halgren, T. A., "Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions," J. Comput. Chem., 17 (5-6), 520-552 (1996). (Pubitemid 126567068)
5. Halgren, T. A., "Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94," J. Comput. Chem., 17 (5-6), 553-586 (1996). (Pubitemid 126567069)
6. Halgren, T. A.; Nachbar, R. B., "Merck molecular force field. IV. conformational energies and geometries for MMFF94," J. Comput. Chem., 17 (5-6), 587-615 (1996). (Pubitemid 126567070)
7. Halgren, T. A., "Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules," J. Comput. Chem., 17 (5-6), 616-641 (1996). (Pubitemid 126567071)
8. Halgren, T. A., MMFF VI. "MMFF94s option for energy minimization studies," J. Comput. Chem., 20 (7), 720-729 (1999). (Pubitemid 129652635)
9. Halgren, T. A., "MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries," J. Comput. Chem., 20 (7), 730-748 (1999). (Pubitemid 129652636)
10. Molecular Operating Environment (MOE), Chemical Computing Group, Montreal CANADA, www.chemcomp.com
11. Fan, C.F.; Olafson, B.D.; Blanco, M.; Ling Hsu, S. "Application of Molecular Simulation to Derive Phase Diagrams of Binary Mixtures," Macromolecules, 25, 3667-3676 (1992).
12. Thedorou, D.N.; Suter, U.W. "Details Molecular Structure of a Vinyl Polymer Glass," Macromolecules, 18, 1467-1478 (1985).
13. Ludovice, P.J. and Suter, U.W. "Detailed Molecular Structure of a Polar Vinyl Polymer Glass," in Computational Modeling of Polymers, pages 401-435, (J. Bicerano, Ed.), New York: Marcel Dekker (1992).
14. Hutnick, M.; Gentile, F.T.; Ludovice, P.J.; Suter, U.W. and Argon, A. "An Atomistic Model of the Amorphous Glassy Polycarbonate of 4,4-isopropylidenediphenol," Macromolecules, 24, 5926 (1991).
15. Jenkins, J.; Ludovice, P. "A Novel Protocol for Simulation of Highly Viscous Molecular Systems," AIChE Symposium Series 97, 113-124 (2001).
16. Xue, Y.; Ludovice, P.; Grover, M. "Local Feature Analysis Based Clustering Algorithm with Application to Polymer Dynamics Model Reduction," Proc. Conf. on Design and Control, Atlanta, GA, December, (2010).
17. Han, E.; Stuen, K. O.; La, Y. H.; Nealey, P. F.; Gopalan, P., "Effect of composition of substrate-modifying random copolymers on the orientation of symmetric and asymmetric diblock copolymer domains", Macromolecules 41 (23), 9090-9097 (2008).