Ab-initio molecular dynamics simulation of the electrolysis of nucleobases

Irmgard Frank; Ebrahim Nadimi

doi:10.3390/en14165021

Details

Original language	English
Article number	5021
Journal	Energies
Volume	14
Issue number	16
Publication status	Published - 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.

Keywords

Car–Parrinello molecular dynamics, Electrochemistry, Reaction intermediates, Reaction mechanisms

ASJC Scopus subject areas

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

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Cite this

Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. / Frank, Irmgard; Nadimi, Ebrahim.
In: Energies, Vol. 14, No. 16, 5021, 16.08.2021.

Research output: Contribution to journal › Article › Research › peer review

Frank, I & Nadimi, E 2021, 'Ab-initio molecular dynamics simulation of the electrolysis of nucleobases', Energies, vol. 14, no. 16, 5021. https://doi.org/10.3390/en14165021

Frank, I., & Nadimi, E. (2021). Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies, 14(16), Article 5021. https://doi.org/10.3390/en14165021

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 ; Vol. 14, No. 16.

Download

@article{6ac98bfe5fc443ca8b83a102932e4a97,

title = "Ab-initio molecular dynamics simulation of the electrolysis of nucleobases",

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",

author = "Irmgard Frank and Ebrahim Nadimi",

note = "Funding Information: Acknowledgments: The study was supported by the Deutsche Forschungsgemeinschaft (DFG), grant FR1246/10-1. Part of the calculations were performed on the local cluster of the Leibniz University of Hannover at the RRZN and on the H{\"o}chstleistungsrechner Nord, HLRN, maintained by the North German Supercomputing Alliance, project nic00061.",

year = "2021",

month = aug,

day = "16",

doi = "10.3390/en14165021",

language = "English",

volume = "14",

journal = "Energies",

issn = "1996-1073",

publisher = "Multidisciplinary Digital Publishing Institute",

number = "16",

}

Download

TY - JOUR

T1 - Ab-initio molecular dynamics simulation of the electrolysis of nucleobases

AU - Frank, Irmgard

AU - Nadimi, Ebrahim

N1 - Funding Information: Acknowledgments: The study was supported by the Deutsche Forschungsgemeinschaft (DFG), grant FR1246/10-1. Part of the calculations were performed on the local cluster of the Leibniz University of Hannover at the RRZN and on the Höchstleistungsrechner Nord, HLRN, maintained by the North German Supercomputing Alliance, project nic00061.

PY - 2021/8/16

Y1 - 2021/8/16

N2 - 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.

AB - 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.

KW - Car–Parrinello molecular dynamics

KW - Electrochemistry

KW - Reaction intermediates

KW - Reaction mechanisms

UR - http://www.scopus.com/inward/record.url?scp=85113301160&partnerID=8YFLogxK

U2 - 10.3390/en14165021

DO - 10.3390/en14165021

M3 - Article

AN - SCOPUS:85113301160

VL - 14

JO - Energies

JF - Energies

SN - 1996-1073

IS - 16

M1 - 5021

ER -

Research@Leibniz University