105 citations · 510 across the 11 of their papers we have counts for
11 papers
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls
Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis +2
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine lea…
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules
Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos +3
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG)…
Equation of State Based Slip Spring Model for Entangled Polymer Dynamics
Georgios G. Vogiatzis, Grigorios Megariotis, Doros N. Theodorou
A mesoscopic, mixed particle- and field-based Brownian dynamics methodology for the simulation of entangled polymer melts has been developed. Polymeric beads consist of several Kuh…
Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations
Doros N. Theodorou, Georgios G. Vogiatzis, Georgios Kritikos
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of…
Local Segmental Dynamics and Stresses in Polystyrene - C Mixtures
Georgios G. Vogiatzis, Doros N. Theodorou
The polymer dynamics of homogeneous C-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for po…
Structure of polymer layers grafted to nanoparticles in silica-polystyrene nanocomposites
Georgios G. Vogiatzis, Doros N. Theodorou
The structural features of polystyrene brushes grafted on spherical silica nanoparticles immersed in polystyrene are investigated by means of a Monte Carlo methodology based on pol…