Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

被引：2

作者：

Frank, Irmgard ^{[1
]}

Nadimi, Ebrahim ^{[1
,2
]}

机构：

[1] Leibniz Univ Hannover, Theoret Chem, Callinstr 3A, D-30167 Hannover, Germany

[2] KN Toosi Univ Technol, Fac Elect Engn, POB 16315-1355, Tehran 1996715433, Iran

来源：

ENERGIES | 2021年 / 14卷 / 16期

关键词：

Car-Parrinello molecular dynamics; electrochemistry; reaction intermediates; reaction mechanisms; ELECTROCHEMICAL REDUCTION; POLAROGRAPHY; EXCHANGE;

D O I：

10.3390/en14165021

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

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.

引用

页数：11

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