Molecular projection area and surface density of adsorbed molecules

Published: 28 May 2020| Version 2 | DOI: 10.17632/pwsc2jgwzk.2
Contributor:
Olga Jakšić

Description

The constants and parameters necessary for modeling and analysis of adsorption-desorption process are related to molecular structure of adsorbate molecules. The data archived here may be used for rough estimates in calculations of mono-layer multicomponent gas adsorption on solids.

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Steps to reproduce

The data archived here may be used "as is". In order to obtain data for molecules not present in the table, one should replicate the following procedure: The molecule structure is obtained by using the chemical structure information available in the PubChem Substance and Compound database (https://pubchem.ncbi.nlm.nih.gov/). After finding the right compound, download the file with molecular structure data in sdf format. Then, molecular projected surface area was obtained by using geometry plug in in program Marvin 5.9.3, 2012, produced by ChemAxon (http://www.chemaxon.com),

Institutions

Institut za hemiju tehnologiju i metalurgiju

Categories

Molecular Modeling, Adsorption, Molecular Structure, Adsorbate Structure, Computational Molecular Modeling

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