Interfaces and Interphases in Dense, Polydisperse Living Polymer Systems: A Comparison Between Computer Simulation and Self-Consistent Field Theory

References

• Silberberg, A. (1982) Distribution of conformations and chain ends near the surface of a melt of linear flexible macromolecules. J. Coll. Interf. Sci, 90:86–91.
   Web of Science ®Google Scholar
• Wu, D. T., Fredrickson, G. H., Carton, J. P., Adjdari, A., and Leibler, L. (1995) Distribution of chain ends at the surface of a polymer melt: Compensation effects and surface tension. J. Polym. Sci.: Polym. Phys., 33:2373–2389.
   Web of Science ®Google Scholar
• Semenov, A. N. (1996) Theory of long-range interactions in polymer systems. J. Phys. (France) II, 6:1759–1780.
   Google Scholar
• Lifshitz, I. M., Grosberg, A. Y., and Khokhlov, A. R. (1978) Some problems of statistical physics of polymer-chains with volume interaction. Rev. Mod. Phys., 50:683–713.
   Web of Science ®Google Scholar
• Theodorou, D. N. (1989) Variable-density model of polymer melt surfaces: structure and surface tension. Macromolecules, 22:4578–4589.
   Web of Science ®Google Scholar
• Müller, M. (2002) Chain conformations and correlations in thin polymer films: a Monte Carlo study. J. Chem. Phys., 116:9930–9938.
   Web of Science ®Google Scholar
• Cavallo, A., Müller, M., Wittmer, J. P., Johner, A., and Binder, K. (2005) Single chain structure in thin polymer films: corrections to Flory’s and Silberberg’s hypotheses. J. Phys.: Condens. Matter, 17:S1697–S1709.
   Web of Science ®Google Scholar
• Steinmüller, B., Müller, M., Hambrecht, K. R., Smith, G. D., and Bedrov, D. (2012) Properties of random block copolymer morphologies: Molecular dynamics and Singe-Chain-in-Mean-Field simulations. Macromolecules, 45:1107–1117.
   Web of Science ®Google Scholar
• Steinmüller, B., Müller, M., Hambrecht, K. R., and Bedrov, D. (2012) Random block copolymers: Structure, dynamics, and mechanical properties in the bulk and at selective substrates. Macromolecules, 45:9841–9853.
   Web of Science ®Google Scholar
• Houdayer, J., and Müller, M. (2004) Phase diagram of random copolymer melts: a computer simulation study. Macromolecules, 37:4283–4295.
   Web of Science ®Google Scholar
• van der Heydt, A., Müller, M., and Zippelius, A. (2010) Sequence fractionation in symmetric random block copolymers. Macromolecules, 43:3161–3164.
   Web of Science ®Google Scholar
• von der Heydt, A., Müller, M., and Zippelius, A. (2011) Three-phase coexistence with sequence partitioning in symmetric random block copolymers. Phys. Rev. E, 83:051131.
   Web of Science ®Google Scholar
• Liu, H., Li, M., Lu, Z.-Y., Zhang, Z.-G., and Sun, C.-C. (2009) Influence of surface-initiated polymerization rate and initiator density on the properties of polymer brushes. Macromolecules, 42:2863–2872.
   Web of Science ®Google Scholar
• Farah, K., Leroy, F., Müller-Plathe, F., and Böhm, M. C. (2011) Interphase formation during curing: Reactive coarse grained molecular dynamics simulations. J. Phys. Chem. C, 115:16451–16460.
   Web of Science ®Google Scholar
• Cates, M. E. (1988) Dynamics of living polymers and flexible surfactant micelles - scaling laws for dilution. J. Phys., 49:1593–1600.
   Google Scholar
• Wittmer, J. P., Milchev, A., and Cates, M. E. (1998) Dynamical monte carlo study of equilibrium polymers: static properties. J. Chem. Phys., 109:834–845.
   Web of Science ®Google Scholar
• Wittmer, J. P., van der Schoot, P., Milchev, A., and Barrat, J. L. (2000) Dynamical monte carlo study of equilibrium polymers. II. the role of rings. J. Chem. Phys., 113:6992–7005.
   Web of Science ®Google Scholar
• Milchev, A., Wittmer, J. P., and Landau, D. P. (2000) Dynamical monte carlo study of equilibrium polymers: effects of high density and ring formation. Phys. Rev. E, 61:2959–2966.
   Web of Science ®Google Scholar
• Feng, E. H., and Fredrickson, G. H. (2006) Confinement of equilibrium polymers: a field-theoretic model and mean-field solution. Macromolecules, 39:2364–2372.
   Web of Science ®Google Scholar
• Serpe, M. J., and Craig, S. L. (2007) Physical organic chemistry of supramolecular polymers. Langmuir, 23:1626–1634.
   PubMed Web of Science ®Google Scholar
• Brunsveld, L., Folmer, B. J. B., Meijer, E. W., and Sijbesma, R. P. (2001) Supramolecular polymers. Chem. Rev., 101:4071–4097.
   PubMed Web of Science ®Google Scholar
• Creton, C., Kramer, E. J., and Hadziioannou, G. (1991) Critical molecular-weight for block copolymer reinforcement of interfaces in a 2-Phase polymer blend. Macromolecules, 24:1846–1853.
   Web of Science ®Google Scholar
• Baljon, A. R. C., and Robbins, M. O. (2001) Simulations of crazing in polymer glasses: Effect of chain length and surface tension. Macromolecules, 34:4200–4209.
   Web of Science ®Google Scholar
• Daoulas, K. C., Cavallo, A., Shenhar, R., and Müller, M. (2009) Phase behaviour of quasi-block copolymers: A DFT-based monte-carlo study. Soft Matter, 5:4499–4509.
   Web of Science ®Google Scholar
• Daoulas, K. C., Cavallo, A., Shenhar, R., and Müller, M. (2010) Directed assembly of supramolecular copolymers in thin films: Thermodynamic and kinetic advantages. Phys. Rev. Lett., 105:108301.
   PubMed Web of Science ®Google Scholar
• van der Schoot, P., and Wittmer, J. (1999) Linear aggregation revisited: Rods, rings and worms. Macromolecular Theory and Simulations, 8:428–432.
   Web of Science ®Google Scholar
• Schmitt, V., Lequeux F., and Marques, C. M. (1993) Confinement of dilute solutions of living polymers. J. Phys. II (France), 3:891–902.
   Google Scholar
• Rouault, Y., and Milchev, A. (1997) Monte Carlo lattice study of living polymers in a confined geometry. Macromol. Theory Simul., 6:1177–1190.
   Web of Science ®Google Scholar
• Milchev, A., and Landau, D. P. (1996) Adsorption of living polymers on a solid surface: A monte carlo simulation. J. Chem. Phys., 104:9161–9168.
   Web of Science ®Google Scholar
• van der Gucht, J., and Besseling, N. A. M. (2002) Statistical thermodynamics of equilibrium polymers at interfaces. Phys. Rev. E, 65:051801.
   Web of Science ®Google Scholar
• van der Gucht, J., Besseling, N. A. M., and Fleer, G. J. (2004) Equilibrium polymers at interfaces: Analytical self-consistent-field theory. Macromolecules, 37:3026–3036.
   Web of Science ®Google Scholar
• Müller, M., and Schmid, F. (2005) Incorporating fluctuations and dynamics in self-consistent field theories for polymer blends. Adv. Polym. Sci, 185:1–58.
   Web of Science ®Google Scholar
• Daoulas, K. C., Müller, M., de Pablo, J. J., Nealey, P. F., and Smith, G. D. (2006) Morphology of multi-component polymer systems: Single chain in mean field simulation studies. Soft Matter, 2:573–583.
   Web of Science ®Google Scholar
• Müller, M., Steinmüller, B., Daoulas, K. C., Ramirez-Hernandez, A., and de Pablo, J. J. (2011) Polymer-solid contacts described by soft, coarse-grained models. Phys. Chem. Chem. Phys., 13:10491–10502.
   PubMed Web of Science ®Google Scholar
• Müller, M. (2011) Studying amphiphilic self-assembly with soft coarse-grained models. J. Stat. Phys., 145:967–1016.
   Web of Science ®Google Scholar
• Eastwood, J. W., Hockney, R. W., and Lawrence, D. N. (1980) P3M3DP - the 3-Dimensional periodic particle-particle-particle-mesh program. Computer Phys. Comm., 19:215–261.
   Web of Science ®Google Scholar
• Daoulas, K. C., and Müller, M. (2006) Single chain in mean field simulations: Quasi-instantaneous field approximation and quantitative comparison with Monte Carlo simulations. J. Chem. Phys., 125:184904.
   PubMed Web of Science ®Google Scholar
• Müller, M., and Daoulas, K. C. (2011) Speeding up intrinsically slow collective processes in particle simulations by concurrent coupling to a continuum description. Phys. Rev. Lett., 107:227801.
   PubMed Web of Science ®Google Scholar
• Rossky, P. J., Doll, J. D., and Friedman, H. L. (1978) Brownian dynamics as smart Monte-Carlo simulation. J. Chem. Phys., 69:4628–4633.
   Web of Science ®Google Scholar
• Müller, M., and Daoulas, K. C. (2008) Single-chain dynamics in a homogeneous melt and a lamellar microphase: A comparison between smart Monte Carlo dynamics, slithering-snake dynamics, and slip-link dynamics. J. Chem. Phys., 129:164906.
   PubMed Web of Science ®Google Scholar
• Müller, M., and Pastorino, C. (2008) Cyclic motion and inversion of surface flow direction in a dense polymer brush under shear. Europhys. Lett, 81:28002.
   Google Scholar
• Ranjan, A., Qin, J., and Morse, D. C. (2008) Linear response and stability of ordered phases of block copolymer melts. Macromolecules, 41:942–954.
   Web of Science ®Google Scholar
• Rasmussen, K., and Kalosakas, G. (2002) Improved numerical algorithm for exploring block copolymer mesophases. J. Polym. Sci. B: Polym. Phys., 40:1777–1783.
   Web of Science ®Google Scholar
• Petschek, R. G., Pfeuty, P., and Wheeler, J. C. (1986) Equilibrium polymerization of chains and rings: A bicritical phenomenon. Phys. Rev. A, 34:2391–2421.
   PubMed Web of Science ®Google Scholar