Browsing Τμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering by Author "Alexiadis, A."
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The density of water in carbon nanotubes
Alexiadis, A.; Kassinos, Stavros C. (2008)In this paper, the density of water confined in carbon nanotubes of different sizes and chirality is calculated. Molecular dynamics is used to simulate the spontaneous filling of the nanotube with water molecules coming ...
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Discrete multi-physics simulations of diffusive and convective mass transfer in boundary layers containing motile cilia in lungs
Ariane, M.; Kassinos, Stavros C.; Velaga, S.; Alexiadis, A. (2018)In this paper, the mass transfer coefficient (permeability) of boundary layers containing motile cilia is investigated by means of discrete multi-physics. The idea is to understand the main mechanisms of mass transport ...
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Influence of water model and nanotube rigidity on the density of water in carbon nanotubes
Alexiadis, A.; Kassinos, Stavros C. (2008)The density of water calculated through molecular dynamic simulations using different water models and rigid/flexible carbon nanotubes is studied. A previous equation, determined in an earlier work in order to correlate ...
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Molecular dynamic simulations of carbon nanotubes in CO2 atmosphere
Alexiadis, A.; Kassinos, Stavros C. (2008)This work investigates by means of molecular dynamics the filling of carbon nanotubes by carbon dioxide molecules. Nanotubes of various sizes are simulated and the resulting CO2 density calculated. The effects of various ...
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Molecular simulation of water in carbon nanotubes
Alexiadis, A.; Kassinos, Stavros C. (2008)The motion of water in carbon nanotubes (CNT) by numerical procedures is calculated through molecular dynamics (MD) simulation studies. The Lennard-Jones potential is a simple MD simulations technique, which combines ...
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On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems
Alexiadis, A.; Kassinos, Stavros C. (2010)This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group ...
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Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes
Alexiadis, A.; Kassinos, Stavros C. (2008)In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our ...