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Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Author

Listed:
  • Irmgard Frank

    (Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany)

  • Ebrahim Nadimi

    (Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany
    Faculty of Electrical Engineering, K. N. Toosi University of Technology, P.O. Box 16315-1355, Tehran 1996715433, Iran)

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.

Suggested Citation

  • Irmgard Frank & Ebrahim Nadimi, 2021. "Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases," Energies, MDPI, vol. 14(16), pages 1-11, August.
    • Handle: RePEc:gam:jeners:v:14:y:2021:i:16:p:5021-:d:615286
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