Parameters for modeling and analysis of adsorption kinetics and dynamics in adsorption based refractometric gas sensors

Published: 28-02-2020| Version 2 | DOI: 10.17632/w78xsxmg8d.2
Olga Jakšić


This Microsoft Excel file contains the data necessary for the estimation of parameters used for modeling and analysis of adsorption kinetics and dynamics in adsorption-desorption process. The data archived here may be used for rough estimates in calculations of mono-layer multicomponent gas adsorption on solids and for calculations of response of adsorption based refractometric sensors.


Steps to reproduce

The dataset is aimed to be used with the software package ADmoND where graphical user interface is made for parameter read out and adjustments. It can be used as a stand alone source of data, also. First tab refers to system parameters like temperature, surface area, reaction chamber volume, adsorbate composition etc. Number referring to mixture is decimal equivalent of binary sequence from a list of adsorbate components stored in other tabs. UDG acronym refers to user defined gas parameter. NstepSim is a parameter determines the number of simulation steps in ADmoND. Number referring to Adsorbent field specifies the material of the adsorbent surface. Tab Adsorbent consists of the data referring to adsorbents. Column C shows the surface density of adsorption centers, i.e. the molecules on the top layer of that specific adsorbent. Subsequent tabs contain adsorbate data for each adsorbent separately. Names stored in Column A have beside the chemical formula, also a CID in parenthesis. That CID is a PubChem chemical substance identifier where additional data on that substance can be found, with relevant references.