Dataset : Adsorption of methanol on ice

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 :

ice, methanol, molecules, Monte Carlo method, simulation

Dates :

Data acquisition : 2006

Metadata record : Creation : 19 Mar 2019

Update periodicity : no update

Language : English (eng)

Audience : Research

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

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

Project and funder :

PHC-BALATON (Partenariat Hubert Curien)
- Ministère des Affaires Etrangères (Ministry)

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

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

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)