163 citations · 332 across the 15 of their papers we have counts for
15 papers
Ion-Modulated Polyelectrolyte Complexation of DNA and Polyacrylic Acid from Molecular Dynamics Simulations
Sisem Ektirici, Vagelis Harmandaris, Christos N. Likos +1
The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular…
Reconstructing the Magnetic Field in an Arbitrary Domain via Data-driven Bayesian Methods and Numerical Simulations
Georgios E. Pavlou, Vasiliki Pavlidou, Vagelis Harmandaris
Inverse problems are prevalent in numerous scientific and engineering disciplines, where the objective is to determine unknown parameters within a physical system using indirect me…
Relaxation Dynamics of a Liquid in the Vicinity of an Attractive Surface: The Process of Escaping from the Surface
Alireza F. Behbahani, Vagelis Harmandaris
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with at…
Bottom-up transient time models in coarse-graining molecular systems
G. Baxevani, V. Harmandaris, E. Kalligiannaki +1
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-typ…
Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-grained, and Slip-spring Simulations
Alireza F. Behbahani, Ludwig Schneider, Anastassia Rissanou +9
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. T…
Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts
Petra Bačová, Eirini Gkolfi, Laurence G. D. Hawke +1
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational…