I'm trying to identify the types of interactions that take place between a Surface Group in an Activated Carbon and a pollutant, to determine what fraction of this interaction energy is dispersive, covalent, etc. Any help (software, methods, etc.) will be welcomed.
Thanks in advance.
In water treatment plants, activated carbon pores are used for absorption of the pollutant. Activated carbon cloth have received growing attention because air pollutants got absorbed on to carbon cloth.
Thermodynamic models were used for the analysis using Vanderwals interaction ,and elctron-donar acceptor interactions and results were corelated with equilibrium experiments
Ref: Adsorption of organic micropollutants onto activated carbon and zeolites by
Published by Water Management Academic Press
PO Box 5048
2600 GA Delft
the Netherlands
Tel.: +31 15 278 3347
Author D.J. de Ridder ; Printed Gildeprint Drukkerijen BV ;ISBN 978-94-6186-068-2
Density-based energy decomposition analysis for intermolecular
interactions with variationally determined intermediate state energies
THE JOURNAL OF CHEMICAL PHYSICS131, 164112 2009
Recently, I am also interested to do some energy decomposition analyses. I have tried the ETS method implemented in the ADF program. The results of the ETS method seemed to be sensitive to how you divide the whole molecule into fragments. There is a very recent reference (http://pubs.acs.org/doi/abs/10.1021/jp500405s). I am not sure that it has already been implemented in Gamess. I hope this is helpful for you.
Take a look at GAMESS' manual. They have at least a couple of energy partition methods implemented. There they have implemented various energy decompsition schemes. For non covalent interactions you can use the Morokuma-Kitaura or "reduced variation space" under the group $MOROKM (btw the second method is recomended when diffuse functions are used). This seems to be what you are looking for but for more general energy decomposition analisys take a look at $LMOEDA. Again, take a careful look at the manual and the references there.
I hope this helps you
The newly developed "Periodic Energy Decomposition Analysis" implemented in the new ADF versions could be of help to you:
"The pEDA decomposes the binding energy between two fragments (e.g. the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic and dispersion interaction, Pauli repulsion and orbital
relaxation energies"
See a description of this method here:
http://arxiv.org/abs/1501.07050
Unsure if this is still of relevance, but there is a tutorial on periodic EDA available now:
https://www.scm.com/documentation/Tutorials/BAND/PEDA_restricted/
Carlos Enriquez-Victorero , I am trying to perform LMO-EDA in GAMESS. However, I am getting positive Electrostatic energy. How is this possible?
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry