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Sökning: WFRF:(Kim E.) > Högskolan i Borås

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1.
  • Ding, Feng, et al. (författare)
  • The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes
  • 2008
  • Ingår i: Nano Letters. - 1530-6984. ; 8:2, s. 463-468
  • Tidskriftsartikel (refereegranskat)abstract
    • Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (SWNTs) and the catalyst particles from which they grow needs to be strong to support nanotube growth. It is found that Fe, Co, and Ni, commonly used to catalyze SWNT growth, have larger adhesion strengths to SWNTs than Cu, Pd, and Au and are therefore likely to be more efficient for supporting growth. The calculations also show that to maintain an open end of the SWNT it is necessary that the SWNT adhesion strength to the metal particle is comparable to the cap formation energy of the SWNT end. This implies that the difference between continued and discontinued SWNT growth to a large extent depends on the carbon-metal binding strength, which we demonstrate by molecular dynamics (MD) simulations. The results highlight that first principles computations are vital for the understanding of the binding strength's role in the SWNT growth mechanism and are needed to get accurate force field parameters for MD
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2.
  • Harutyunyan, Avetik, et al. (författare)
  • Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth
  • 2007
  • Ingår i: APPLIED PHYSICS LETTERS. - 0003-6951. ; 90:16
  • Tidskriftsartikel (refereegranskat)abstract
    • Combining in situ studies of the catalyst activity during single-walled carbon nanotube (SWCNT) growth by mass spectrometry with differential scanning calorimetry and Raman spectroscopy results, the authors expose the favorable features of small catalyst for SWCNT growth and their relationship with synthesis parameters. The sequential introduction of C-12 and C-13 labeled hydrocarbon reveals the influence of catalyst composition on its lifetime and the growth termination path. Ab initio and molecular dynamics simulations corroborate "V"-shape liquidus line of metal-carbon nanoparticle binary phase diagram, which explains observed carbon-induced solid-liquid-solid phase transitions during nanotube growth.
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4.
  • Moodley, S., et al. (författare)
  • Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium: application to n-hexane/water and ethane/ethanol systems
  • 2010
  • Ingår i: Molecular Simulation. - Taylor & Francis Ltd.. - 0892-7022. ; 36:10, s. 758-762
  • Tidskriftsartikel (refereegranskat)abstract
    • Gibbs ensemble Monte Carlo (GEMC) simulations in the isochoric-isothermal (NVT) ensemble were used to simulate vapour-liquid-liquid equilibrium (VLLE) for binary n-hexane-water and ethane-ethanol mixtures. The GEMC simulation of binary VLLE data proved to be extremely difficult and that is probably the reason why the open literature is so sparse with simulations for these types of systems. The results presented in this paper are to our knowledge the first successful binary three-phase GEMC simulations of non-idealised fluid systems. This paper also shows that the isobaric-isothermal (NPT) ensemble is unsuitable for the simulation of phase equilibria of binary three-phase systems.
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