Dataset : Adsorption of methanol on ice

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General metadata

Identifiers :
local : FR-18008901306731-2019-03-19 external : doi:10.1021/ja065553
Description :
Data of the Adsorption Isotherm of Methanol on Crystalline (Ih) Ice at 200 K, as Obtained from Grand Canonical Monte Carlo Simulations.
Disciplines :
Keywords :

Dates :
Data acquisition : 2006
Metadata record : Creation : 19 Mar 2019

Update periodicity : no update
Language : English (eng)
Audience : Research
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Quotation

Sylvain Picaud, Paul Nguyen Minh Hoang, Lívia Pártay, Pál Jedlovszky (2019): Adsorption of methanol on ice. ACS. doi:10.1021/ja065553

Administrative metadata

Data creators : Sylvain Picaud [1] [2], Paul Nguyen Minh Hoang [1] [2], Lívia Pártay [3], Pál Jedlovszky [3]
[1] : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
[2] : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
[3] : Eötvös Lorand University
Publisher : American Chemical Society
Science contact : Sylvain Picaud website e-mail
Project and funder :
Access : restricted
Access details :
All the data are available at this adress if you have an access to the whole paper: http://dx.doi.org/doi:10.1021/ja065553

Technical metadata

Formats : application/pdf
Data acquisition methods :
  • Simulation or computational data :
    Data have been obtained by using Grand Canonical Monte Carlo (GCMC) simulations at 200 K.
    Indeed, this method allows the simulation of adsorption experiments by keeping the temperature constant and controlling the chemical potential of the adsorbed molecules (or the pressure of the corresponding gas). By varying the chemical potential, GCMC allows the calculation of the adsorption isotherm and its comparison with experimental data. Technical details are given in the paragraph 2.2 of the corresponding publication.
Datatype : Dataset

Publications

  • Determination of the Adsorption Isotherm of Methanol on the Surface of Ice. An Experimental and Grand Canonical Monte Carlo Simulation Study (doi:10.1021/ja065553)

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