V
Vlasis G. Mavrantzas
Researcher at University of Patras
Publications - 137
Citations - 4949
Vlasis G. Mavrantzas is an academic researcher from University of Patras. The author has contributed to research in topics: Monte Carlo method & Molecular dynamics. The author has an hindex of 36, co-authored 133 publications receiving 4411 citations. Previous affiliations of Vlasis G. Mavrantzas include Max Planck Society & ETH Zurich.
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A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture
TL;DR: Results concerning the structural, conformational, and volumetric properties of linear, monodisperse polyethylene melts, simulated with a new united-atom molecular model, are in excellent agreement with experimental data.
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End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains
TL;DR: In this article, the recently introduced end-bridging (EB) Monte Carlo move is revisited, and a thorough analysis of its geometric formulation and numerical implementation is given, along with detailed results from applying the move along with concerted rotation, in atomistic simulations of polyethylene (PE) melt systems with mean molecular lengths ranging from C78 up to C500, flat molecular weight distributions, and polydispersity indices I ranging from 1.02 to 1.12.
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Crossover from the Rouse to the Entangled Polymer Melt Regime: Signals from Long, Detailed Atomistic Molecular Dynamics Simulations, Supported by Rheological Experiments
Vagelis Harmandaris,Vlasis G. Mavrantzas,Doros N. Theodorou,Martin Kröger,Jorge Ramirez,Hans Christian Öttinger,Dimitris Vlassopoulos +6 more
TL;DR: In this paper, the authors presented 300 ns long atomistic molecular dynamics simulations of polyethylene (PE) melts, ranging in molecular length from C78 to C250, and showed that the self-diffusion coefficient D exhibits a clear change in its power-law dependence on the molecular weight (M), significantly deviating from a Rouse (where D ∼ M-1) toward a reptation-like behavior.
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Detailed atomistic simulation of a polymer melt/solid interface : Structure, density, and conformation of a thin film of polyethylene melt adsorbed on graphite
TL;DR: In this paper, an atomistic modeling approach is presented for simulating the interface between a polymer melt and a crystalline solid substrate, where a thin film of polyethylene (PE) melt confined between a semi-infinite graphite phase on the one side and vacuum on the other is considered.
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Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts
TL;DR: In this article, a detailed simulation of polydisperse, linear polyethylene (PE) melts with the end-bridging Monte Carlo (EMC) algorithm has been conducted in both the canonical and microcanonical ensembles.