Ab-initio molecular dynamics simulation of the electrolysis of nucleobases

verfasst von

Irmgard Frank, Ebrahim Nadimi

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.

Organisationseinheit(en)

AG Simulation chemischer Dynamik

Externe Organisation(en)

K.N. Toosi University of Technology (KNTU)

Typ

Artikel

Journal

Energies

Band

14

ISSN

1996-1073

Publikationsdatum

16.08.2021

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Erneuerbare Energien, Nachhaltigkeit und Umwelt, Feuerungstechnik, Energieanlagenbau und Kraftwerkstechnik, Energie (sonstige), Steuerung und Optimierung, Elektrotechnik und Elektronik

Ziele für nachhaltige Entwicklung

SDG 7 – Erschwingliche und saubere Energie

Elektronische Version(en)

https://doi.org/10.3390/en14165021 (Zugang: Offen)