Ab‐Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water

Frank, Irmgard

doi:10.1002/slct.201900500

Cited by 6 publications

(12 citation statements)

References 17 publications

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“…radicals. As described before [ 18 ], we observe the formation of water wires that are similar to proton wires connected with the Grotthuss mechanism, except that our water wires involve OH . radicals instead of protons and do not necessarily transport charges.…”

Section: Resultssupporting

confidence: 81%

“…Hence, next to radical chemistry, we have to deal with acid–base chemistry. We focus on the anodic reaction as it is mostly more interesting than the reaction at the cathode, where molecular hydrogen is formed quickly [ 17 , 18 ].…”

Section: Introductionmentioning

confidence: 99%

“…radicals. This procedure was used before (see References [ 17 ] and [ 18 ]). It is suitable for investigating processes that occur at some distance from the electrodes, that is, processes that do not need the immediate contact to the electrodes.…”

Section: Introductionmentioning

confidence: 99%

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

2020

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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.

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Section: Resultssupporting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

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

2020

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“…Compounds like amino acids and nucleobases have a size of about 1 nm, hence even with nanofiltration they are not completely removed. The same is true for compounds like urea and uric acid which we investigated previously [1]. Electrolysis might help to remove such undesired compounds from a solution.…”

Section: Introductionmentioning

confidence: 73%

“…The experimental interest in the electrochemistry of nucleobases is old [2,3], but there are also more recent publications which typically describe more complex systems [4,5]. For simulating electrolytic reactions, we use our established scheme for simulating the situation near an electrode (Figure 1, see also [1,6,7]).…”

Section: Introductionmentioning

confidence: 99%

Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Frank

Nadimi

2021

Energies

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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.

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Electrochemical Oxidation of UV Filters: A First‐Principles Molecular Dynamics Study

Álvarez,

Frank

2024

Chemistry A European J

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A theoretical model is proposed to study the oxidation mechanisms of the organic UV filters BP3 and BP4 during electrochemical water treatment utilizing Car‐Parrinello molecular dynamics. Factors such as the amount of solvent to be included and how to design the system with the least possible intervention are discussed. The stages of the proposed model consist of the optimization of the geometries by density functional theory methods, the equilibration of the structure immersed in a water box, the inclusion of the reactive species, and the analysis of the reaction energies of each reaction pathway. The ab‐initio molecular dynamics simulations lead to several products, and some trends can be identified, in accordance with the well‐known reactivity rules of organic chemistry. The products proposed in this work are intermediates in longer oxidative pathways.

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Ab‐Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water

Cited by 6 publications

References 17 publications

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

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

Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Electrochemical Oxidation of UV Filters: A First‐Principles Molecular Dynamics Study

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