Molecular dynamics and Monte Carlo simulations of organic compounds adsorbed on ice surfaces

S. Picaud, P. N M Hoang, L. B. Partay, G. Hantal, P. Jedlovszky

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

The adsorption characteristics of small, partially oxidized hydrocarbons, such as methanol, formaldehyde, ethanol and acetic acid molecules on an ice Ih(0001) proton disordered crystal have been studied on the basis of computer simulations performed at tropospheric temperatures. Molecular dynamics simulations as well as Grand Canonical Monte Carlo calculations have been performed to determine the configurations of the molecules in their adsorption sites, the adsorption energies, the saturation coverage of one monolayer above the ice surface, and the corresponding adsorption isotherms. The results of these simulations are in close agreement with experimental data, and demonstrate that the main driving force for the adsorption of these partially oxidized hydrocarbons on ice is the formation of hydrogen bonds, not only with the water molecules of the ice surface, but also within the adsorbate.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages296-307
Number of pages12
Volume963
Edition1
DOIs
Publication statusPublished - 2007
Event5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: Sep 25 2007Sep 30 2007

Other

Other5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
CountryGreece
CityCorfu
Period9/25/079/30/07

Fingerprint

organic compounds
ice
molecular dynamics
adsorption
simulation
acids
hydrocarbons
molecules
formaldehyde
acetic acid
isotherms
ethyl alcohol
methyl alcohol
computerized simulation
hydrogen bonds
saturation
protons
configurations
water
crystals

Keywords

  • Adsorption
  • Ice
  • Molecular dynamic simulation
  • Monte Carlo simulation
  • Partially oxidized hydrocarbons

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Picaud, S., Hoang, P. N. M., Partay, L. B., Hantal, G., & Jedlovszky, P. (2007). Molecular dynamics and Monte Carlo simulations of organic compounds adsorbed on ice surfaces. In AIP Conference Proceedings (1 ed., Vol. 963, pp. 296-307) https://doi.org/10.1063/1.2827013

Molecular dynamics and Monte Carlo simulations of organic compounds adsorbed on ice surfaces. / Picaud, S.; Hoang, P. N M; Partay, L. B.; Hantal, G.; Jedlovszky, P.

AIP Conference Proceedings. Vol. 963 1. ed. 2007. p. 296-307.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Picaud, S, Hoang, PNM, Partay, LB, Hantal, G & Jedlovszky, P 2007, Molecular dynamics and Monte Carlo simulations of organic compounds adsorbed on ice surfaces. in AIP Conference Proceedings. 1 edn, vol. 963, pp. 296-307, 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007, Corfu, Greece, 9/25/07. https://doi.org/10.1063/1.2827013
Picaud S, Hoang PNM, Partay LB, Hantal G, Jedlovszky P. Molecular dynamics and Monte Carlo simulations of organic compounds adsorbed on ice surfaces. In AIP Conference Proceedings. 1 ed. Vol. 963. 2007. p. 296-307 https://doi.org/10.1063/1.2827013
Picaud, S. ; Hoang, P. N M ; Partay, L. B. ; Hantal, G. ; Jedlovszky, P. / Molecular dynamics and Monte Carlo simulations of organic compounds adsorbed on ice surfaces. AIP Conference Proceedings. Vol. 963 1. ed. 2007. pp. 296-307
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