All Stories

  1. Topological comparison of flexible and semiflexible chains in polymer melts with θ-chains

    Article • The Journal of Chemical Physics, October 2024, American Institute of Physics

    Dr Kostas Ch Daoulas

  2. Temperature-Dependence of Persistence Length Affects Phenomenological Descriptions of Aligning Interactions in Nematic Semiconducting Polymers

    Article • Chemistry of Materials, January 2018, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  3. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

    Article • Polymers, February 2017, MDPI AG

    Dr Kostas Ch Daoulas

  4. Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Dr Kostas Ch Daoulas

  5. The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory

    Article • The Journal of Chemical Physics, October 2016, American Institute of Physics

    Dr Kostas Ch Daoulas

  6. Studying PMMA films on silica surfaces with generic microscopic and mesoscale models

    Article • The European Physical Journal Special Topics, July 2016, Springer Science + Business Media

    Dr Kostas Ch Daoulas

  7. Communication: One size fits all: Equilibrating chemically different polymer liquids through universal long-wavelength description

    Article • The Journal of Chemical Physics, June 2015, American Institute of Physics

    Dr Kostas Ch Daoulas

  8. Effect of Mesoscale Ordering on the Density of States of Polymeric Semiconductors

    Article • Macromolecular Rapid Communications, March 2015, Wiley

    Dr Kostas Ch Daoulas

  9. Elastic constants of polymer liquid crystals: checking old theories with a new modeling strategy

    Article • Soft Matter, January 2015, Royal Society of Chemistry

    Dr Kostas Ch Daoulas

  10. Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy

    Article • ACS Macro Letters, January 2014, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  11. Morphology and Charge Transport in P3HT: A Theorist’s Perspective

    Article • January 2014, Springer Science + Business Media

    Dr Kostas Ch Daoulas

  12. Nematic Ordering, Conjugation, and Density of States of Soluble Polymeric Semiconductors

    Article • Macromolecules, July 2013, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  13. Exploring thermodynamic stability of the stalk fusion-intermediate with three-dimensional self-consistent field theory calculations

    Article • Soft Matter, January 2013, Royal Society of Chemistry

    Marcus Müller, Dr Kostas Ch Daoulas

  14. A New Coarse Grained Particle-To-Mesh Scheme for Modeling Soft Matter

    Article • Macromolecular Chemistry and Physics, November 2012, Wiley

    Dr Kostas Ch Daoulas

  15. Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables

    Article • Journal of Physics Condensed Matter, June 2012, Institute of Physics Publishing

    Dr Kostas Ch Daoulas

  16. Speeding Up Intrinsically Slow Collective Processes in Particle Simulations by Concurrent Coupling to a Continuum Description

    Article • Physical Review Letters, November 2011, American Physical Society (APS)

    Marcus Müller, Dr Kostas Ch Daoulas

  17. Quasi-Block Copolymers: Design, Synthesis, and Evidence for Their Formation in Solution and in the Melt

    Article • Macromolecules, November 2011, American Chemical Society (ACS)

    Marcus Müller, Dr Kostas Ch Daoulas

  18. Polymer–solid contacts described by soft, coarse-grained models

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Marcus Müller, Dr Kostas Ch Daoulas

  19. Self-Assembly in Thin Films of Mixtures of Block Copolymers and Homopolymers Interacting by Hydrogen Bonds

    Article • Macromolecules, September 2010, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  20. Directed Assembly of Supramolecular Copolymers in Thin Films: Thermodynamic and Kinetic Advantages

    Article • Physical Review Letters, August 2010, American Physical Society (APS)

    Marcus Müller, Dr Kostas Ch Daoulas

  21. Remediation of Line Edge Roughness in Chemical Nanopatterns by the Directed Assembly of Overlying Block Copolymer Films

    Article • Macromolecules, March 2010, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  22. Measuring excess free energies of self-assembled membrane structures

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Marcus Müller, Dr Kostas Ch Daoulas

  23. Computing free energies of interfaces in self-assembling systems

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Marcus Müller, Dr Kostas Ch Daoulas

  24. Interfaces in Organic Field-Effect Transistors

    Article • January 2009, Springer Science + Business Media

    Marcus Müller, Dr Kostas Ch Daoulas

  25. Phase behaviour of quasi-block copolymers: A DFT-based Monte-Carlo study

    Article • Soft Matter, January 2009, Royal Society of Chemistry

    Marcus Müller, Dr Kostas Ch Daoulas

  26. 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

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Dr Kostas Ch Daoulas

  27. Monte Carlo Simulations of a Coarse Grain Model for Block Copolymers and Nanocomposites

    Article • Macromolecules, June 2008, American Chemical Society (ACS)

    Marcus Müller, Dr Kostas Ch Daoulas

  28. Hierarchical Assembly of Nanoparticle Superstructures from Block Copolymer-Nanoparticle Composites

    Article • Physical Review Letters, April 2008, American Physical Society (APS)

    Marcus Müller, Dr Kostas Ch Daoulas

  29. Calculating the free energy of self-assembled structures by thermodynamic integration

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Dr Kostas Ch Daoulas

  30. An Efficient Monte Carlo Algorithm for the Fast Equilibration and Atomistic Simulation of Alkanethiol Self-Assembled Monolayers on a Au(111) Substrate

    Article • The Journal of Physical Chemistry B, January 2008, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  31. Directed Copolymer Assembly on Chemical Substrate Patterns:  A Phenomenological and Single-Chain-in-Mean-Field Simulations Study of the Influence of Roughness in the Substrate Pattern

    Article • Langmuir, December 2007, American Chemical Society (ACS)

    Marcus Müller, Dr Kostas Ch Daoulas

  32. Directed Self-Assembly of Block Copolymers for Nanolithography: Fabrication of Isolated Features and Essential Integrated Circuit Geometries

    Article • ACS Nano, October 2007, American Chemical Society (ACS)

    Marcus Müller, Dr Kostas Ch Daoulas

  33. Single chain in mean field simulations: Quasi-instantaneous field approximation and quantitative comparison with Monte Carlo simulations

    Article • The Journal of Chemical Physics, November 2006, American Institute of Physics

    Dr Kostas Ch Daoulas

  34. Directed assembly of copolymer materials on patterned substrates: Balance of simple symmetries in complex structures

    Article • Journal of Polymer Science Part B Polymer Physics, August 2006, Wiley

    Marcus Müller, Dr Kostas Ch Daoulas

  35. Fabrication of Complex Three-Dimensional Nanostructures from Self-Assembling Block Copolymer Materials on Two-Dimensional Chemically Patterned Templates with Mismatched Symmetry

    Article • Physical Review Letters, January 2006, American Physical Society (APS)

    Marcus Müller, Dr Kostas Ch Daoulas

  36. Morphology of multi-component polymer systems: single chain in mean field simulation studies

    Article • Soft Matter, January 2006, Royal Society of Chemistry

    Dr Kostas Ch Daoulas

  37. Self-Consistent-Field Study of Compressible Semiflexible Melts Adsorbed on a Solid Substrate and Comparison with Atomistic Simulations

    Article • Macromolecules, August 2005, American Chemical Society (ACS)

    Professor Nikos Ch. Karayiannis, Dr Kostas Ch Daoulas, Professor Doros N. Theodorou

  38. Detailed Atomistic Simulation of a Polymer Melt/Solid Interface:  Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite

    Article • Macromolecules, June 2005, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  39. Molecular Dynamics Simulation of a Polymer Melt/Solid Interface:  Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite

    Article • Macromolecules, June 2005, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  40. Experimental and Self-Consistent-Field Theoretical Study of Styrene Block Copolymer Self-Adhesive Materials

    Article • Macromolecules, June 2004, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas, Professor Doros N. Theodorou

  41. Variable Connectivity Methods for the Atomistic Monte Carlo Simulation of Inhomogeneous and/or Anisotropic Polymer Systems of Precisely Defined Chain Length Distribution:  Tuning the Spectrum of Chain Relative Chemical Potentials

    Article • Macromolecules, August 2003, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas

  42. Detailed atomistic Monte Carlo simulation of grafted polymer melts: II. Orientational order and nuclear magnetic resonance spectra

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Demetri Photinos, Dr Kostas Ch Daoulas

  43. Detailed atomistic Monte Carlo simulation of grafted polymer melts. I. Thermodynamic and conformational properties

    Article • The Journal of Chemical Physics, June 2002, American Institute of Physics

    Dr Kostas Ch Daoulas