Articles in international refereed journals

  1. V. G. Mavrantzas, A.N. Beris, “Theoretical study of wall effects on the rheology of dilute polymer solutions”, J. Rheol. 1992, 36, 175-213.
  2. V. G. Mavrantzas, A.N. Beris, “Modeling the rheology and flow-induced concentration changes in polymer solutions”, Phys. Rev. Lett. 1992, 69, 273-276.
  3. V. G. Mavrantzas, A. Souvaliotis, A.N. Beris, “Pseudospectral calculations of stress-induced concentration changes in simple viscometric flows of polymer solutions”, Theoret. Comput. Fluid Dynam. 1993, 5, 3-31.
  4. A. N. Beris, V.G. Mavrantzas, “On the compatibility between various macroscopic formalisms for the concentration and flow of dilute polymer solutions”, J. Rheol. 1995, 38, 1235-1250.
  5. B. J. Edwards, A.N. Beris, V.G. Mavrantzas, “A model with two coupled Maxwell modes”, J. Rheol. 1996, 40, 917-942.
  6. V. G. Mavrantzas, D.N. Theodorou, “Atomistic simulation of polymer melt elasticity: Free energy calculation of an oriented polymer melt”, Macromolecules 1998, 31, 6310-6332.
  7. V. A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic molecular dynamics simulations of polydisperse linear polyethylene melts”, Macromolecules 1998, 31, 7934-7943.
  8. V. G. Mavrantzas, A.N. Beris, “A hierarchical model for surface effects on chain conformation and rheology of polymer solutions: A) General formulation”, J. Chem. Phys. 1999, 110, 616-627.
  9. V. G. Mavrantzas, A.N. Beris, “A hierarchical model for surface effects on chain conformation and rheology of polymer solutions: B) Application to a neutral surface”, J. Chem. Phys. 1999, 110, 628-638.
  10. V. G. Mavrantzas, T. Boone, E. Zervopoulou, D.N. Theodorou, “End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains”, Macromolecules 1999, 32, 5072-5096.
  11. V. A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic molecular dynamics simulations of stress relaxation upon cessation of steady-state uniaxial elongational flow”, Macromolecules 2000, 33, 8062-8076.
  12. V. G. Mavrantzas, D.N. Theodorou, “Atomistic Monte Carlo simulation of the elasticity of long-chain polyethylene melts: Dependence of chain degree of orientation on stress, molecular weight, and rate of elongation”, Macromol. Theory Simul. 2000, 9, 500-515. (Invited paper for special issue in honor of Prof. Oscar Friedrich Olaj).
  13. V.G. Mavrantzas, D.N. Theodorou, “Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts”, Comput. Theor. Polymer Sci. 2000, 10, 1-13. (Invited paper for special issue in honor of Prof. Ueli Suter).

  1. N. Ch. Karayiannis, V.G. Mavrantzas, D.N. Theodorou, “Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities”, Chem. Eng. Sci. 2001, 56, 2789-2801.
  2. E. Zervopoulou, V.G. Mavrantzas, D.N. Theodorou, “A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene”, J. Chem. Phys. 2001, 115, 2860-2875.
  3. I.-E. Mavrantza, D. Prentzas, V.G. Mavrantzas, C. Galiotis, “Detailed atomistic Molecular Dynamics simulation of the orthorhombic phase of polyethylene crystals and n-alkane paraffins with the COMPASS force field”, J. Chem. Phys. 2001, 115, 3937-3950.
  4. A. Uhlherr, V.G. Mavrantzas, M. Doxastakis, D.N. Theodorou, “Directed bridging methods for fast atomistic Monte Carlo simulations of bulk polymers”, Macromolecules 2001, 34, 8554-8568.
  5. M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, “Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations”, J. Chem. Phys. 2001, 115, 11339-11351.
  6. M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, “Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel-tempering end-bridging Monte Carlo simulations”, J. Chem. Phys. 2001, 115, 11352-11361.
  7. V. A. Harmandaris, M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, “Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts”, J. Chem. Phys. 2002, 116, 436-446.
  8. V. G. Mavrantzas, H.C. Öttinger, “Atomistic Monte Carlo simulation of polymer melt elasticity: their nonequilibrium thermodynamics GENERIC formulation in a canonical ensemble”, Macromolecules 2002, 35, 960-975.
  9. M. V. Apostolakis, V.G. Mavrantzas, A.N. Beris, “Stress gradient-induced migration effects in the Taylor-Couette flow of a dilute polymer solution”, J. Non-Newt. Fluid Mech. 2002, 102, 409-445. (Invited paper for special issue in honor of Prof. Andreas Acrivos).
  10. A. Uhlherr, M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, S.J. Leak, N.E. Adam, P.E. Nyberg, “Atomic structure of a high polymer melt”, Europhys. Lett. 2002, 57, 506-511.
  11. N. Ch. Karayiannis, V.G. Mavrantzas, D.N. Theodorou, “A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture”, Phys. Rev. Lett. 2002, 88, 105503-1 105503-4.
  12. A. Uhlherr, S.J. Leak, N. Adam, P.E. Nyberg, M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, “Parallel, domain decomposition Monte Carlo for the fast simulation of large-scale bulk polymers”, Comp. Phys. Commun. 2002, 144, 1-22.
  13. V. A. Harmandaris, D. Angelopoulou, V.G. Mavrantzas, D.N. Theodorou, “Atomistic molecular dynamics simulation of diffusion in binary n-alkane/polyethylene melts”, J. Chem. Phys. 2002, 116, 7656-7665.
  14. K. Ch. Daoulas, A.F. Terzis, V.G. Mavrantzas, “Detailed atomistic Monte Carlo simulation of grafted polymer melts: I. Conformational and thermodynamic properties”, J. Chem. Phys. 2002, 116, 11028-11038.
  15. N. Ch. Karayiannis, A.E. Giannousaki, V.G. Mavrantzas, D.N. Theodorou, “Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm”, J. Chem. Phys. 2002, 117, 5465-5479.
  16. K. Ch. Daoulas, V.G. Mavrantzas, D.J. Photinos, “Detailed atomistic Monte Carlo simulation of grafted polymer melts: II. Structural properties and NMR spectra”, J. Chem. Phys. 2002, 118, 1521-1532.
  17. N. Ch. Karayiannis, A.E. Giannousaki, V.G. Mavrantzas, “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”, J. Chem. Phys. 2003, 118, 2451-2454.
  18. V. A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, M. Kröger, J. Ramírez, H.C. Öttinger, D. Vlassopoulos, “Crossover from Rouse to entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments”, Macromolecules 2003, 36, 1376-1387.
  19. K. Ch. Daoulas, A.F. Terzis, V.G. Mavrantzas, “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”, Macromolecules 2003, 36, 6674-6682.
  20. A. Eilmes, R.W. Munn, V.G. Mavrantzas, D.N. Theodorou, A. Góra, “Microscopic calculation of the static electric susceptibility of polyethylene”, J. Chem. Phys. 2003, 119, 11458-11466.
  21. N. Ch. Karayiannis, V.G. Mavrantzas, D.N. Theodorou, “Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate)”, Macromolecules 2004, 37, 2978-2995.
  22. K. Foteinopoulou, V.G. Mavrantzas, J. Tsamopoulos, “Numerical simulation of bubble growth in Newtonian and viscoelastic filaments undergoing stretching”, J. Non-Newt. Fluid Mech. 2004, 122, 177-200.
  23. G. Tsolou, V.G. MavrantzasD.N. Theodorou, “Detailed atomistic molecular dynamics simulation of cis-1,4-poly(butadiene)”, Macromolecules 2005, 38, 1478-1492.
  24. K. Ch. Daoulas, V.A. Harmandaris, V.G. Mavrantzas, “Detailed atomistic simulation of a polymer melt/solid interface: Structure, density and conformation of a thin film of polyethylene melt adsorbed on graphite”, Macromolecules 2005, 38, 5780-5795.
  25. V. A. Harmandaris, K.Ch. Daoulas, V.G. Mavrantzas, “Molecular dynamics simulation of a polymer melt/solid interface: Local dynamics and chain mobility in a thin film of polyethylene melt adsorbed on graphite”, Macromolecules 2005, 38, 5796-5809.
  26. K Ch. Daoulas, D.N. Theodorou, V.A. Harmandaris, N.Ch. Karayiannis, V.G. Mavrantzas, “Self-consistent-field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations”, Macromolecules 2005, 38, 7134-7149.
  27. N. Ch. Karayiannis, V.G. Mavrantzas“Hierarchical modelling of the dynamics of polymers with a non-linear molecular architecture: Calculation of branch point friction and chain reptation time of H-shaped polyethylene melts from long molecular dynamics simulations”, Macromolecules 2005, 38, 8583-8596.
  28. V. G. Mavrantzas, A.N. Beris, F. Leermakers, G. Fleer, “Continuum formulation of the Scheutjens-Fleer lattice statistical theory for homopolymer adsorption from solution”, J. Chem. Phys. 2005, 123, 174901-174915.
  29. G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, “Atomistic molecular dynamics simulation of the temperature and pressure dependence of local and terminal relaxation in cis-1,4-polybutadiene”, J. Chem. Phys. 2006, 124, 084906.
  30. K Foteinopoulou, V.G. Mavrantzas, Y. Dimakopoulos, J. Tsamopoulos, “Numerical simulation of multiple bubbles growing in a Newtonian liquid filament undergoing stretching”, Phys. of Fluids 2006, 18, 042106.
  31. G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, “Local structure and chain packing in cis-1,4-polybutadiene systems: Detailed atomistic molecular dynamics simulation of their temperature and pressure dependence”, Macromolecular Theory & Simulations 2006, 15, 381-393.
  32. K. Foteinopoulou, N.Ch. Karayiannis, V.G. Mavrantzas, M. Kröger, “Primitive path identification and entanglement statistics in polymer melts: Results from direct topological analysis on atomistic polyethylene models”, Macromolecules 2006, 39, 4207-4216.
  33. O. Alexiadis, V.A. Harmandaris, V.G. Mavrantzas, L. Delle Site, “Atomistic simulation of alkanethiol self-assembled monolayers on different metal surfaces via a quantum, first-principles parametrization of the sulfur-metal interaction”, J. Phys. Chem. C’ 2007, 111, 6380-6391.
  34. C. Baig, V.G. Mavrantzas, “Thermodynamically guided nonequilibrium Monte Carlo for generating realistic shear flows in polymeric systems”, Phys. Rev. Lett. 2007, 99, 257801.
  35. T. C. Ionescu, B.J. Edwards, D.J. Keffer, V.G. Mavrantzas, “Energetic and entropic elasticity of nonisothermal flowing polymers: Experiment, theory, and simulation ”, J. Rheol. 2008, 52, 105-140.
  36. O Alexiadis, K.Ch. Daoulas, V.G. Mavrantzas, “An efficient Monte Carlo algorithm for the fast equilibration and atomistic simulation of alkanethiol self-assembled monolayers on a Au(111) substrate”, J. Phys. Chem. B 2008, 112, 1198-1211.
  37. O. Alexiadis, V.G. Mavrantzas, R. Khare, J. Beckers, A.R.C. Baljon, “End-bridging Monte Carlo simulation of bulk and grafted amorphous polyethylene above and below the glass transition”, Macromolecules 2008, 41, 987-996.
  38. T. C. Ionescu, B.J. Edwards, D.J. Keffer, V.G. Mavrantzas, “Atomistic simulation of energetic and entropic elasticity in short-chain polyethylenes”, J. Rheol. 2008, 52, 567-589.
  39. G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, “Molecular dynamics simulation of temperature and pressure effects on the intermediate length scale dynamics and zero shear rate viscosity of cis-1,4-polybutadiene: Rouse mode analysis and dynamic structure factor spectra”, J. non-Newt. Fluid Mech. 2008, 152, 184–194.
  40. G. Tsolou, V.G. Mavrantzas, Z. Makrodimitri, I.G. Economou, R. Gani, “Atomistic simulation of the sorption of small gas molecules in polyisobutylene”, Macromolecules 2008, 41, 6228-6238.
  41. P. S. Stephanou, C. Baig, V.G. Mavrantzas, “A generalized differential constitutive equation for polymer melts based on principles of non-equilibrium thermodynamics”, J. Rheol. 2009, 53, 309-337.
  42. C. Baig, V.G. Mavrantzas, “Multiscale simulation of polymer melt viscoelasticity guided from non-equilibrium statistical thermodynamics: Atomistic Non-Equilibrium Molecular Dynamics coupled with Monte Carlo in an expanded statistical ensemble”, Phys. Rev. B 2009, 79, 144302.
  43. K. C. Satyanarayana, J. Abildskov, R. Gani, G. Tsolou, V.G. Mavrantzas, “Computer-aided polymer design using multi-scale modelling”, Brazilian J. Chem. Eng. 2010, 27, 369-380.
  44. P. S. Stephanou, C. Baig, G. Tsolou, V.G. Mavrantzas, M. Kröger, “Quantifying chain reptation in entangled polymer melts: Topological and dynamical mapping of atomistic simulation results onto the tube model”, J. Chem. Phys. 2010, 132, 124904.
  45. C. Baig, V.G. Mavrantzas, “Tension thickening, molecular shape, and flow birefringence of an H-shaped polymer melt in steady shear and planar extension”, J. Chem. Phys. 2010, 132, 014904.
  46. C. Baig, O. Alexiadis, V.G. Mavrantzas“Advanced Monte Carlo algorithm for the atomistic simulation of short- and long-chain branched polymers: Implementation for H-shaped, q-shaped, and short-chain branched polyethylene melts”, Macromolecules 2010, 43, 986–1002.
  47. C. Baig, V.G. Mavrantzas, M. Kröger, “Flow effects on melt structure and entanglement network of linear polymers: Results from a nonequilibrium molecular dynamics simulation study of a polyethylene melt in steady shear”, Macromolecules 2010, 43, 6886–6902.
  48. C. Baig, V.G. Mavrantzas, “From atomistic trajectories to primitive paths to tube models: Linking molecular simulations with the reptation theory for entangled polymer melts”, Soft Matter 2010, 6, 4603-4612.
  49. C. Baig, P.S. Stephanou, G. Tsolou, V.G. Mavrantzas, M. Kröger, “Understanding Dynamics in Binary Mixtures of Entangled cis-1,4-Polybutadiene Melts at the Level of Primitive Path Segments by Mapping Atomistic Simulation Data onto the Tube Model”, Macromolecules 2010, 43, 8239–8250.
  50. G. Tsolou, N. Stratikis, C. Baig, P.S. Stephanou, V.G. Mavrantzas. “Melt Structure and Dynamics of Unentangled Polyethylene Rings: Rouse Theory, Atomistic Molecular Dynamics Simulation, and Comparison with the Linear Analogues”, Macromolecules 2010, 43, 10692–10713.

  1. C. Baig,  V.G. Mavrantzas, H.C. Öttinger, “On Maxwell’s Relations of Thermodynamics for Polymeric Liquids away from Equilibrium”, Macromolecules 2011, 44, 640–646.
  2. P. S. Stephanou, C. Baig, V.G. Mavrantzas, “Projection of atomistic simulation data for the dynamics of entangled polymers onto the tube theory: Calculation of the segment survival probability function and comparison with modern tube models”, Soft Matter 2011, 7, 380-395.
  3. P. S. Stephanou, C. Baig, V.G. Mavrantzas, “Toward an improved description of constraint release and contour length fluctuations in tube models for entangled polymer melts from detailed atomistic molecular dynamics simulation data”, Macromol. Theory & Simul., 2011, 20, 752-768.
  4. A. R. Brás, R. Pasquino, T. Koukoulas, G. Tsolou, O. Holderer, A. Radulescu, J. Allgaier, V.G. Mavrantzas, W. Pyckhout-Hintzen, A. Wischnewski, D. Vlassopoulos, D. Richter, “Structure and Dynamics of Polymer Rings by Neutron Scattering: Breakdown of the Rouse Model”, Soft Matter 2011, 7, 11169-11176.
  5. J. Qin, S.T. Milner, P.S. Stephanou, V.G. Mavrantzas, “Effects of tube persistence length on dynamics of mildly entangled polymers, J. Rheology 2012, 56, 707-724.
  6. O. Alexiadis, V.G. Mavrantzas, “All-atom molecular dynamics simulation of temperature effects on the structural, thermodynamic and packing properties of the pure amorphous and pure crystalline phases of regioregular P3HT”, Macromolecules 2013, 46, 2450-2467.
  7. P. S. Stephanou, V.G. Mavrantzas, “Quantitative predictions of the linear viscoelastic properties of entangled polyethylene and polybutadiene melts via modified versions of modern tube models on the basis of atomistic simulation data”, J. Non-Newt. Fluid Mech. 2013, 200, 111-130.
  8. A. Anastasiou, E.K. Karahaliou, O. Alexiadis, G. Mavrantzas, “Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid and p-coumaric acid in single wall carbon nanotubes”, J. Chem. Phys. 2013, 139, 164711.
  9. D. G. Tsalikis, C. Baig, V.G. Mavrantzas, E. Amanatides, D. Mataras, “A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition”, J. Chem. Phys. 2013, 139, 204706.
  10. D. G. Tsalikis, T. Koukoulas, V.G. Mavrantzas, “Dynamic, conformational and topological properties of ring-linear poly(ethylene oxide) blends from molecular dynamics simulations”, React. & Funct. Polym. 2014, 80, 61-70.
  11. P. S. Stephanou, V.G. Mavrantzas, “Accurate prediction of the linear viscoelastic properties of highly entangled mono and bidisperse polymer melts”, J. Chem. Phys. 2014, 140, 214903.
  12. S. Tsouka, Y. Dimakopoulos, G. Mavrantzas, J. Tsamopoulos, “Stress gradient induced migration of polymers in corrugated channels”, J. Rheol. 2014, 58, 911-947.
  13. P. S. Stephanou, V.G. Mavrantzas, G.C. Georgiou, “Continuum model for the phase behavior, microstructure and rheology of unentangled polymer nanocomposite melts”, Macromolecules 2014, 47, 4493−4513.
  14. D. G. Tsalikis, V.G. Mavrantzas, “Threading of ring poly(ethylene oxide) molecules by linear chains in the melt”, ACS Macro Lett. 2014, 3, 763−766.
  15. E. N. Skountzos, A. Anastassiou, V.G. Mavrantzas, D.N. Theodorou, “Determination of the mechanical properties of a poly(methyl methacrylate) nanocomposite with functionalized graphene sheets through detailed atomistic simulations”, Macromolecules 2014, 47, 8072–8088.
  16. F. D. Tsourtou, O. Alexiadis, V.G. Mavrantzas, V. Kolonias, E. Housos, “Atomistic Monte Carlo and Molecular Dynamics simulation of the bulk phase self-assembly of semifluorinated alkanes”, Danckwerts Special Issue, Chemical Engineering Science 2015, 121, 32-50.
  17. P. Mermigkis, D.G. Tsalikis, V.G. Mavrantzas, “Determination of water effective diffusivity in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations”, J. Chem. Phys. 2015, 143, 164903.
  18. A. Anastassiou, V.G. Mavrantzas, “Molecular Structure and work of adhesion of poly(n-butyl acrylate) and poly(n-butyl acrylate-co-acrylic acid) on α-quartz, α-ferric oxide, and α-ferrite from detailed molecular dynamics Simulations”, Macromolecules 2015, 48, 8262−8284.
  19. K. D. Papadimitriou, E.N. Skountzos, S.S. Gkermpoura, I. Polyzos, V.G. Mavrantzas, C. Galiotis, C. Tsitsilianis, “Molecular modelling combined with advanced chemistry for the rational design of efficient graphene dispersing agents”, ACS Macro Lett. 2016, 5, 24−29.
  20. P. S. Stephanou, I.Ch. Tsimouri, V.G. Mavrantzas, “Flow-induced orientation and stretching of entangled polymers in the framework of non-equilibrium thermodynamics”, Macromolecules 2016, 49, 3161−3173.
  21. D. G. Tsalikis, V.G. Mavrantzas, D. Vlassopoulos, “Analysis of slow modes in ring polymers: Threading of rings controls long-time relaxation”, ACS Macro Lett. 2016, 5, 755−760.
  22. G. D. Papadopoulos, D.G. Tsalikis, V.G. Mavrantzas, “Microscopic dynamics and topology of polymer rings immersed in a host matrix of longer linear polymers: Results from a detailed molecular dynamics simulation study and comparison with experimental data”, Polymers (Special Issue on Semiflexible Polymers) 2016, 8, 283.
  23. P. V. Alatas, D.G. Tsalikis, V.G. Mavrantzas, “Detailed molecular dynamics simulation of the structure and self-diffusion of linear and cyclic n-alkanes in melt and blends”, Macromolecular Theory & Simulations (Special 25th Anniversary Issue), 2016, in press.
  24. D. G. Tsalikis, T. Koukoulas, V.G. Mavrantzas, R. Pasquino, D. Vlassopoulos, W. Pyckhout-Hintzen, A. Wischnewski, M. Monkenbusch, D. Richter, “Microscopic structure, conformational properties and equilibrium dynamics of ring and linear polyethylene oxide (PEO) melts from detailed atomistic molecular dynamics simulations: Dependence on chain length and direct comparison with experimental data”, Macromolecules 2016, submitted.
  25. K. S. Karadima, V.G. Mavrantzas, S.N. Pandis, “Molecular dynamics simulation of local concentration and structure in organic aerosol nanoparticles under atmospheric conditions”, Physical Chemistry Chemical Physics, 2016, in preparation.