All Stories

  1. The role of bond tangency and bond gap in hard sphere crystallization of chains

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

    Professor Nikos Ch. Karayiannis

  2. Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement

    Article • Chemical Engineering Science, January 2015, Elsevier

    Professor Nikos Ch. Karayiannis

  3. Twinning of Polymer Crystals Suppressed by Entropy

    Article • Symmetry, September 2014, MDPI AG

    Professor Nikos Ch. Karayiannis

  4. A metric to gauge local distortion in metallic glasses and supercooled liquids

    Article • Acta Materialia, June 2014, Elsevier

    Professor Nikos Ch. Karayiannis

  5. Jamming and crystallization in athermal polymer packings

    Article • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, July 2013, Taylor & Francis

    Professor Nikos Ch. Karayiannis

  6. Simple model for chain packing and crystallization of soft colloidal polymers

    Article • Physical Review E, July 2013, American Physical Society (APS)

    Professor Nikos Ch. Karayiannis

  7. Spontaneous Crystallization in Athermal Polymer Packings

    Article • International Journal of Molecular Sciences, December 2012, MDPI AG

    Professor Nikos Ch. Karayiannis

  8. Evolution of fivefold local symmetry during crystal nucleation and growth in dense hard-sphere packings

    Article • Soft Matter, January 2012, Royal Society of Chemistry

    Professor Nikos Ch. Karayiannis

  9. Fivefold symmetry as an inhibitor to hard-sphere crystallization

    Article • Physical Review E, June 2011, American Physical Society (APS)

    Professor Nikos Ch. Karayiannis

  10. Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation

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

    Professor Nikos Ch. Karayiannis

  11. Modeling of crystal nucleation and growth in athermal polymers: self-assembly of layered nano-morphologies

    Article • Soft Matter, January 2010, Royal Society of Chemistry

    Professor Nikos Ch. Karayiannis

  12. Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance

    Article • International Journal of Molecular Sciences, November 2009, MDPI AG

    Professor Nikos Ch. Karayiannis

  13. Entropy-Driven Crystallization in Dense Systems of Athermal Chain Molecules

    Article • Physical Review Letters, July 2009, American Physical Society (APS)

    Professor Nikos Ch. Karayiannis

  14. Contact network in nearly jammed disordered packings of hard-sphere chains

    Article • Physical Review E, July 2009, American Physical Society (APS)

    Professor Nikos Ch. Karayiannis

  15. The structure of random packings of freely jointed chains of tangent hard spheres

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Professor Nikos Ch. Karayiannis

  16. Detailed Atomistic Molecular Dynamics Simulations of α-Conotoxin AuIB in Water

    Article • The Journal of Physical Chemistry, April 2009, American Chemical Society (ACS)

    Professor Nikos Ch. Karayiannis

  17. Computer simulations of amorphous polymers: From quantum mechanical calculations to mesoscopic models

    Article • Journal of Molecular Structure THEOCHEM, March 2009, Elsevier

    Professor Nikos Ch. Karayiannis

  18. The characteristic crystallographic element norm: A descriptor of local structure in atomistic and particulate systems

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Professor Nikos Ch. Karayiannis

  19. Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains

    Article • The Journal of Physical Chemistry, January 2009, American Chemical Society (ACS)

    Professor Nikos Ch. Karayiannis

  20. Random packing of model polymers: local structure, topological hindrance and universal scaling

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

    Professor Nikos Ch. Karayiannis

  21. Universal Scaling, Entanglements, and Knots of Model Chain Molecules

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

    Professor Nikos Ch. Karayiannis

  22. Flexible chain molecules in the marginal and concentrated regimes: Universal static scaling laws and cross-over predictions

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

    Professor Nikos Ch. Karayiannis

  23. Molecular Simulation of the Effect of Temperature and Architecture on Polyethylene Barrier Properties †

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

    Professor Nikos Ch. Karayiannis

  24. Dense and Nearly Jammed Random Packings of Freely Jointed Chains of Tangent Hard Spheres

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

    Professor Nikos Ch. Karayiannis

  25. Monte Carlo Scheme for Generation and Relaxation of Dense and Nearly Jammed Random Structures of Freely Jointed Hard-Sphere Chains

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

    Professor Nikos Ch. Karayiannis

  26. Min-map bias Monte Carlo for chain molecules: Biased Monte Carlo sampling based on bijective minimum-to-minimum mapping

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

    Professor Nikos Ch. Karayiannis

  27. Primitive Path Identification and Entanglement Statistics in Polymer Melts:  Results from Direct Topological Analysis on Atomistic Polyethylene Models

    Article • Macromolecules, June 2006, American Chemical Society (ACS)

    Professor Nikos Ch. Karayiannis

  28. Detailed Atomistic Simulation of the Barrier Properties of Linear and Short–Chain Branched Polyethylene Melts Through a Hierarchical Modeling Approach

    Article • January 2006, Elsevier

    Professor Nikos Ch. Karayiannis

  29. Advanced Monte Carlo Methods for the atomistic simulation of polymers with a linear or a non-linear molecular architecture

    Article • January 2006, Elsevier

    Professor Nikos Ch. Karayiannis

  30. Atomistic Molecular Dynamics simulation of short–chain branched polyethylene melts

    Article • January 2006, Elsevier

    Professor Nikos Ch. Karayiannis

  31. Hierarchical Modeling of the Dynamics of Polymers with a Nonlinear Molecular Architecture:  Calculation of Branch Point Friction and Chain Reptation Time of H-Shaped Polyethylene Melts from Long Molecular Dynamics Simulations

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

    Professor Nikos Ch. Karayiannis

  32. 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

  33. Detailed Atomistic Simulation of the Segmental Dynamics and Barrier Properties of Amorphous Poly(ethylene terephthalate) and Poly(ethylene isophthalate)

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

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  34. An advanced Monte Carlo method for the equilibration of model long-chain branched polymers with a well-defined molecular architecture: Detailed atomistic simulation of an H-shaped polyethylene melt

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

    Professor Nikos Ch. Karayiannis

  35. Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm

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

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  36. A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture

    Article • Physical Review Letters, February 2002, American Physical Society (APS)

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  37. Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities

    Article • Chemical Engineering Science, April 2001, Elsevier

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou