Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method

György Hantal, Sylvain Picaud, Paul N M Hoang, Vladimir P. Voloshin, Nikolai N. Medvedev, P. Jedlovszky

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles. These soot models are constructed by first removing atoms from onion-fullerene structures in order to create randomly distributed pores inside the soot, and then performing molecular dynamics simulations, based on the reactive adaptive intermolecular reactive empirical bond order (AIREBO) description of the interaction between carbon atoms, to optimize the resulting structures. The obtained results clearly show that the main driving force of water adsorption on soot is the possibility of the formation of new water-water hydrogen bonds with the already adsorbed water molecules. The shape of the calculated water adsorption isotherms at 298 K strongly depends on the possible confinement of the water molecules in pores of the carbonaceous structure. We found that there are two important factors influencing the adsorption ability of soot. The first of these factors, dominating at low pressures, is the ability of the soot of accommodating the first adsorbed water molecules at strongly hydrophilic sites. The second factor concerns the size and shape of the pores, which should be such that the hydrogen bonding network of the water molecules filling them should be optimal. This second factor determines the adsorption properties at higher pressures.

Original languageEnglish
Article number144702
JournalThe Journal of Chemical Physics
Volume133
Issue number14
DOIs
Publication statusPublished - Oct 14 2010

Fingerprint

Adsorption isotherms
Soot
Monte Carlo method
isotherms
Monte Carlo methods
soot
adsorption
Water
water
simulation
Molecules
molecules
porosity
Adsorption
Hydrogen bonds
Fullerenes
Atoms
fullerenes
atoms
Molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method. / Hantal, György; Picaud, Sylvain; Hoang, Paul N M; Voloshin, Vladimir P.; Medvedev, Nikolai N.; Jedlovszky, P.

In: The Journal of Chemical Physics, Vol. 133, No. 14, 144702, 14.10.2010.

Research output: Contribution to journalArticle

Hantal, György ; Picaud, Sylvain ; Hoang, Paul N M ; Voloshin, Vladimir P. ; Medvedev, Nikolai N. ; Jedlovszky, P. / Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method. In: The Journal of Chemical Physics. 2010 ; Vol. 133, No. 14.
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