Ab-initio molecular dynamics simulation of the electrolysis of nucleobases

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Irmgard Frank
  • Ebrahim Nadimi

Organisationseinheiten

Externe Organisationen

  • K.N. Toosi University of Technology
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Details

OriginalspracheEnglisch
Aufsatznummer5021
FachzeitschriftEnergies
Jahrgang14
Ausgabenummer16
PublikationsstatusVeröffentlicht - 16 Aug. 2021

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.

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Ziele für nachhaltige Entwicklung

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Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. / Frank, Irmgard; Nadimi, Ebrahim.
in: Energies, Jahrgang 14, Nr. 16, 5021, 16.08.2021.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Frank I, Nadimi E. Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies. 2021 Aug 16;14(16):5021. doi: 10.3390/en14165021
Frank, Irmgard ; Nadimi, Ebrahim. / Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. in: Energies. 2021 ; Jahrgang 14, Nr. 16.
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