| 1 |
Promising Route for the Development of a Computational Framework for Self-Assembly and Phase Behavior Prediction of Ionic Surfactants Using MARTINI
Anogiannakis SD, Petris PC, Theodorou DN
Journal of Physical Chemistry B, 124(3), 556, 2020 |
| 2 |
Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts
Simavilla DN, Sgouros AP, Vogiatzis GG, Tzoumanekas C, Georgilas V, Verbeeten WMH, Theodorou DN
Macromolecules, 53(3), 789, 2020 |
| 3 |
Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene
Ricci E, Vergadou N, Vogiatzis GG, De Angelis MG, Theodorou DN
Macromolecules, 53(10), 3669, 2020 |
| 4 |
Thermodynamic Analysis of n-Hexane-Ethanol Binary Mixtures Using the Kirkwood-Buff Theory
Petris PC, Anogiannakis SD, Tzounis PN, Theodorou DN
Journal of Physical Chemistry B, 123(1), 247, 2019 |
| 5 |
Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment
Lakkas AT, Sgouros AP, Theodorou DN
Macromolecules, 52(14), 5337, 2019 |
| 6 |
Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment
Sgouros AP, Vogiatzis GG, Megariotis G, Tzoumanekas C, Theodorou DN
Macromolecules, 52(19), 7503, 2019 |
| 7 |
Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory
Galata AA, Anogiannakis SD, Theodorou DN
Fluid Phase Equilibria, 470, 25, 2018 |
| 8 |
Tacticity Effect on the Conformational Properties of Polypropylene and Poly(ethylene-propylene) Copolymers
Tzounis PN, Argyropoulou DV, Anogiannakis SD, Theodorou DN
Macromolecules, 51(17), 6878, 2018 |
| 9 |
Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment
Sgouros AP, Lakkas AT, Megariotis G, Theodorou DN
Macromolecules, 51(23), 9798, 2018 |
| 10 |
Equation of State Based Slip Spring Model for Entangled Polymer Dynamics
Vogiatzis GG, Megariotis G, Theodorou DN
Macromolecules, 50(7), 3004, 2017 |
