Dynamisches Protonierungsgleichgewicht der in Wasser gelösten Essigsäure

Gu, Wei; Frigato, Tomaso; Straatsma, Tjerk P.; Helms, Volkhard

doi:10.1002/ange.200603583

Angewandte Chemie

2007

DOI: 10.1002/ange.200603583

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Dynamisches Protonierungsgleichgewicht der in Wasser gelösten Essigsäure

Wei Gu

Tomaso Frigato

Tjerk P. Straatsma

et al.

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Cited by 3 publications

References 48 publications

(48 reference statements)

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Design of a Gated Molecular Proton Channel

Zhou

Geyer

et al. 2010

Angew Chem Int Ed

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A molecular revolving door: A gated molecular proton channel that can efficiently transport protons under electric fields was designed and tested in molecular dynamics simulations. In this proton channel a rotatable chemical group, which is attached to the inner wall of the nanopore, serves as the gate and the external electric field as energy source. The binding and release of a proton leads to the opening and closing of the gate, respectively.

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Design of a Gated Molecular Proton Channel

Zhou

Geyer

et al. 2010

Angew Chem Int Ed

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Different Protonation Equilibria of 4‐Methylimidazole and Acetic Acid

Helms

2007

ChemPhysChem

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Dynamic protonation equilibria in water of one 4-methylimidazole molecule as well as for pairs and groups consisting of 4-methylimidazole, acetic acid and bridging water molecules are studied using Q-HOP molecular dynamics simulation. We find a qualitatively different protonation behavior of 4-methylimidazole compared to that of acetic acid. On one hand, deprotonated, neutral 4-methylimidazole cannot as easily attract a freely diffusing extra proton from solution. Once the proton is bound, however, it remains tightly bound on a time scale of tens of nanoseconds. In a linear chain composed of acetic acid, a separating water molecule and 4-methylimidazole, an excess proton is equally shared between 4-methylimidazole and water. When a water molecule is linearly placed between two acetic acid molecules, the excess proton is always found on the central water. On the other hand, an excess proton in a 4-methylimidazole-water-4-methylimidazole chain is always localized on one of the two 4-methylimidazoles. These findings are of interest to the discussion of proton transfer along chains of amino acids and water molecules in biomolecules.

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Water Dynamics and Proton‐Transport Mechanisms of Nafion 117/Phosphotungstic Acid Composite Membrane: A Molecular Dynamics Study

et al. 2017

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The use of a Nafion/phosphotungstic acid composite membrane and the impact of varying concentration of heteropoly acid (HPA) on the well-known effective mechanisms of proton transport were investigated by using classical and quantum hopping molecular dynamics simulation. Our simulations demonstrated that the HPA particles have a favorable influence on the Grotthuss mechanism in proton transportation at low hydration levels. From radial distribution function examinations, it was found that HPA particles were solvated with water and also exhibited stronger affinity toward hydronium ions. It can be concluded that addition of hydrophilic particles such as HPA improved proton conductivity. To assess this effectiveness, lifetime and half-life of the hydrogen bond (H-bond) network in the formed water clusters were investigated at different HPA concentrations. The analysis of H-bond network stability revealed that the lifetime of H-bonds between water molecules and protons decreased with increasing HPA concentration. Moreover, we found that the H-bond network between water molecules was more stable, and the mismatch between simulated bulk water and those formed water clusters in the considered systems decreased upon HPA addition. Indeed, for HPA doped membrane, the activation energy of proton transfer process from a hydronium ion to a water molecule was lower than for the undoped system. The water diffusion coefficient decreased and that of the hydronium ion enhanced with an increase in HPA doping level.

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Dynamisches Protonierungsgleichgewicht der in Wasser gelösten Essigsäure

Cited by 3 publications

References 48 publications

Design of a Gated Molecular Proton Channel

Design of a Gated Molecular Proton Channel

Different Protonation Equilibria of 4‐Methylimidazole and Acetic Acid

Water Dynamics and Proton‐Transport Mechanisms of Nafion 117/Phosphotungstic Acid Composite Membrane: A Molecular Dynamics Study

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