I want to combine the experiment and theory to check the effect, as well as predict some properties. However, I don't know which software can help me characterize electrochemical properties of materials?
QM: Gaussian, ORCA, GAMESS
MM: GROMACS.
I'm not sure that they can help me.
Thanks for your suggestion!
You can tie the experimental data from CD with some simple electronic properties obtained from QM calculations: see e.g. https://www.researchgate.net/publication/263047267_Comparative_Study_on_the_Solid_Electrolyte_Interface_Formation_by_theReduction_of_Alkyl_Carbonates_in_Lithium_ion_BatteryAtetegeb/figures?lo=1
Article Comparative Study on the Solid Electrolyte Interface Formati...
Thanks for your answer. However, it's not what I want.
Electrochemical characterization consist (1) properties of molecule such as electrical resistance, redox reaction, potential.... and (2) the movement of charges (electron, ion) from fluid (electrolyte) to electrode which are mainly affected by morphology, size and shape of holes...
Some DFT calculation (QM software) are very good in first aspect, but it is impossible in the second. So, this article you cite here is not actually helpful.
Thanks you, but the electronic properties is not electrochemical properties.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials Chemistry