Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides

Ali Kiakojouri,Irmgard Frank,Ebrahim Nadimi

doi:10.3390/molecules25225415

Ali Kiakojouri, Irmgard Frank + Show 1 more

Open Access

https://doi.org/10.3390/molecules25225415

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Abstract

Electrolysis is a potential candidate for a quick method of wastewater cleansing. However, it is necessary to know what compounds might be formed from bioorganic matter. We want to know if there are toxic intermediates and if it is possible to influence the product formation by the variation in initial conditions. In the present study, we use Car–Parrinello molecular dynamics to simulate the fastest reaction steps under such circumstances. We investigate the behavior of amino acids and peptides under anodic conditions. Such highly reactive situations lead to chemical reactions within picoseconds, and we can model the reaction mechanisms in full detail. The role of the electric current is to discharge charged species and, hence, to produce radicals from ions. This leads to ultra-fast radical reactions in a bulk environment, which can also be seen as redox reactions as the oxidation states change. In the case of amino acids, the educts can be zwitterionic, so we also observe complex acid–base chemistry. Hence, we obtain the full spectrum of condensed-phase chemistry.

Highlights

Novel methods of cleansing water are needed in arid regions on earth, and in astronautics
One may ask the question whether an electric current can help to decompose waste dissolved in water to nonvirulent, nontoxic substances
Electrolysis is the method of using an electric current to compose or - mostly - decompose chemical substances

Summary

Introduction

Novel methods of cleansing water are needed in arid regions on earth, and in astronautics. Under such conditions, abundant electric energy is often available from photovoltaics. The reverse reaction, namely anodizing, is technologically important for obtaining extremely hard alumina surfaces. Another interesting application could be the reduction of, for example, carbon dioxide toward valuable substances. This concept is known as power-to-chemicals, power-to-fuel, or power-to-gas [2]

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