Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Irmgard Frank and Ebrahim Nadimi
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Irmgard Frank: Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany
Ebrahim Nadimi: Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany

Energies, 2021, vol. 14, issue 16, 1-11

Abstract: Electrolysis is potentially a valuable tool for cleansing waste water. One might even hope that it is possible to synthesize valuable products in this way. The question is how the reaction conditions can be chosen to obtain desired compounds. In the present study we use Car–Parrinello molecular dynamics to simulate the reaction of nucleobases under electrolytic conditions. We use our own scheme (F. Hofbauer, I. Frank, Chem. Eur. J., 18, 277, 2012) for simulating the conditions after the electron transfer in a self-consistent field calculation. This scheme was employed previously to the electrolysis of pure water and of polluted solutions. On the picosecond timescale, we find a strongly different reaction behavior for each of the four nucleobases contained in DNA.

Keywords: Car–Parrinello molecular dynamics; electrochemistry; reaction intermediates; reaction mechanisms (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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