Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Timur Halicioglu"'
Autor:
E. M. Kotsalis, Petros Koumoutsakos, Timur Halicioglu, Richard L. Jaffe, T. Werder, Jens Honore Walther
Publikováno v:
Carbon. 42:1185-1194
We perform molecular dynamics (MD) simulations to study the hydrophobic–hydrophilic behavior of pairs of C 60 fullerene molecules and single wall carbon nanotubes in water. The interaction potentials involve a fully atomistic description of the ful
Publikováno v:
The Journal of Physical Chemistry B. 107:1345-1352
A systematic molecular dynamics study shows that the contact angle of a water droplet on graphite changes significantly as a function of the water−carbon interaction energy. Together with the observation that a linear relationship can be establishe
Autor:
Richard L. Jaffe, Petros Koumoutsakos, Flavio Noca, T. Werder, Timur Halicioglu, Jens Honore Walther
Publikováno v:
Nano Letters. 1:697-702
We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 3
Publikováno v:
The Journal of Physical Chemistry B. 105:9980-9987
We study the structural properties of water surrounding a carbon nanotube using molecular dynamics simulations. The interaction potentials involve a description of the carbon nanotube using Morse, harmonic bending, torsion, and Lennard-Jones potentia
Autor:
Timur Halicioglu
Publikováno v:
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 19:372-375
Energetics and the configurational aspects related to the adsorption of Cl on the (110) index plane of Si and the subsequent desorption of SiClx species from the surface (leading to etching) were investigated. Calculations were conducted for varying
Autor:
Timur Halicioglu
Publikováno v:
Surface Science. 445:L53-L57
Calculations were carried out to determine energies and barriers involved in the chlorination process of Si(100)-(2×1) surfaces and in the subsequent desorption of Si-containing species. First and second chlorination steps for Si atoms located at st
Autor:
David M. Barnett, Timur Halicioglu
Publikováno v:
Surface Science. 441:265-269
Simulation calculations are conducted for Si substrates to analyze formation and diffusion energies of interstitials under strain condition using statics methods .based on a Stillinger-Weber type potential function. Defects in the vicinity of the sur
Autor:
Timur Halicioglu, Deepak Srivastava
Publikováno v:
Surface Science. 437:L773-L778
Simulation calculations were carried out to investigate the energetics of adsorption and desorption processes taking place during etching of the Si(100) surface by Cl atoms. Clean and fully chlorinated surfaces with step edges were taken into conside
Publikováno v:
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 17:657-661
Fluorination of a dimerized Si(001)-2×1 surface near single-layer high step edges has been studied with molecular statics and dynamics simulations using the Stillinger–Weber potential for Si–Si, Si–F, and F–F interactions. Binding energies f
Autor:
Timur Halicioglu
Publikováno v:
Thin Solid Films. 312:11-14
Atomic stresses were calculated for carbon nanotubes under strain conditions. Graphitic tubules with radii ranging from approximately 2 to 11 Angstroms and two different tubule structures with varying atomic orientations were included in the calculat