SinodosChemistry

A group of 150 Ionic Liquids have been simulated as adsorbents for 12 organic analytes. The purpose of the project was to identify the optimum Ionic Liquid that would exhibit measurable changes in physical, chemical, electrical and optical properties after interaction with a mixture containing specific compounds. The successfull Ionic Liquids will act as sensors/ detectors so as for specific action to be initiated against a specific parasite. 

 

 

For the purpose of this project we carried out model building in HyperChem for all 150 Ionic Liquids and 12 adsorbates. Physical, chemical, optical and electronic properties were predicted for all systems. A second step included Geometry Optimizations / Molecular Dynamics combined simulations in order to reach an equilibrium of the Ionic Liquid / adsorbate system. All properties were re-calculated, including the isosteric heat of adsorption [that shows the true strenght of interactions: no adsortpion, physical adsorption or chemical adsorption]. It was found that 140 Ionic Liquids were successfull for physical adsorption, 7 of them exhibited no adsorption and 3 of them exhibited chemical adsorption. Based on these predictions, the optimum Ionic Liquids have been used for sensors/ detectors of the parasite.

 

Initial screening was based on MM+ field, whereas the detailed second stage was based on Ab Initio calculations.