Ab-initio molecular dynamics simulation of the electrolysis of nucleobases

authored by

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.

Organisation(s)

Research Group Frank

External Organisation(s)

K.N. Toosi University of Technology (KNTU)

Type

Article

Journal

Energies

Volume

14

ISSN

1996-1073

Publication date

16.08.2021

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment, Fuel Technology, Energy Engineering and Power Technology, Energy (miscellaneous), Control and Optimization, Electrical and Electronic Engineering

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Electronic version(s)

https://doi.org/10.3390/en14165021 (Access: Open)