Enhanced carbon dioxide adsorption through carbon nanoscrolls

Dimitrios Mantzalis, Nikolaos Asproulis, Dimitris Drikakis

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Over the last few years, significant efforts have been devoted to exploring the capabilities of carbon based structures for gas separation and filtration. In the present study the layering behavior of carbon dioxide transported through carbon nanoscrolls is examined through molecular dynamics simulations. The layering arrangements are investigated for carbon nanoscrolls with intralayer distances spanning from 4.2 to 8.3 Å at temperature of 300 K and pressures ranging from 5 to 20 bars. Characteristic layering structures are developed around the internal and external surfaces of the nanoscroll for all the examined cases. It is shown that the number of layers, their relative strength, and the starting point of bifurcation phenomena vary as a function of the nanoscrolls’ intralayer distance, scroll's core radius, CO2 density, and gas structure interactions. It is also shown that the number of carbon dioxide molecules adsorbed per scroll's carbon particles is a function of the scroll's surface-to-volume ratio and is maximized under certain structural configurations.
LanguageEnglish
Article number066304
Number of pages8
JournalPhysical Review E
Volume84
Issue number6
DOIs
Publication statusPublished - 6 Dec 2011

Fingerprint

Carbon Dioxide
Adsorption
carbon dioxide
Carbon
adsorption
carbon
Gases
gases
Filtration
Molecular Dynamics Simulation
Molecular dynamics
Arrangement
Bifurcation
Radius
Molecules
Vary
molecular dynamics
Internal
Configuration
radii

Keywords

  • bifurcation phenomena
  • carbon dioxide adsorption
  • carbon particle
  • carbon-based structures
  • core radius
  • external surfaces
  • gas separations
  • intra-layer
  • molecular dynamics simulations
  • nanoscrolls
  • number of layers
  • relative strength
  • structural configurations
  • structure interactions
  • surface-to-volume ratio
  • behavioral research
  • carbon dioxide
  • gas adsorption
  • molecular dynamics
  • carbon

Cite this

Mantzalis, Dimitrios ; Asproulis, Nikolaos ; Drikakis, Dimitris. / Enhanced carbon dioxide adsorption through carbon nanoscrolls. In: Physical Review E. 2011 ; Vol. 84, No. 6.
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Enhanced carbon dioxide adsorption through carbon nanoscrolls. / Mantzalis, Dimitrios; Asproulis, Nikolaos; Drikakis, Dimitris.

In: Physical Review E, Vol. 84, No. 6, 066304, 06.12.2011.

Research output: Contribution to journalArticle

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