Ab initio simulation on the mechanism of proton transport in water

Han, Jihui; Zhou, Xiangyang; Liu, Hongtan

doi:10.1016/j.jpowsour.2006.05.017

Cited by 24 publications

(18 citation statements)

References 42 publications

(64 reference statements)

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“…So, another reason for the opposite effect on water may be the direction of HB relative to the external field. External electric field can facilitate the reorientation of HBs in the direction of the field and further the transmission of hydrogen ions [ 153 ], while the HBs orthogonal to the field are remarkably weakened at the meantime [ 154 ].…”

Section: Mystery Effects Imposed By External Fieldsmentioning

confidence: 99%

Changes of Water Hydrogen Bond Network with Different Externalities

Zhao

Yang

2015

IJMS

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It is crucial to uncover the mystery of water cluster and structural motif to have an insight into the abundant anomalies bound to water. In this context, the analysis of influence factors is an alternative way to shed light on the nature of water clusters. Water structure has been tentatively explained within different frameworks of structural models. Based on comprehensive analysis and summary of the studies on the response of water to four externalities (i.e., temperature, pressure, solutes and external fields), the changing trends of water structure and a deduced intrinsic structural motif are put forward in this work. The variations in physicochemical and biological effects of water induced by each externality are also discussed to emphasize the role of water in our daily life. On this basis, the underlying problems that need to be further studied are formulated by pointing out the limitations attached to current study techniques and to outline prominent studies that have come up recently.

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Section: Mystery Effects Imposed By External Fieldsmentioning

confidence: 99%

Changes of Water Hydrogen Bond Network with Different Externalities

Zhao

Yang

2015

IJMS

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“…Therefore, this positively charged hydrogen atom (proton) forms two weak hydrogen bonds with its two adjacent oxygen atoms in the free water molecules. And then, the structure of H(H 2 O) 2 + is considered as one of the elementary particles for the hydrated ion transfer in Nafion 117 [12][13][14].…”

Section: Model Descriptionmentioning

confidence: 99%

“…No matter what kind of proton transfer mechanism is used or proposed, it is always of importance to understand the factors that affect the dynamics of the water molecules, the carriers. Han et al [12] found via ab initio simulations that H 5 O 2 + with high mobility in water plays a significant role in proton transfer. Intharathep et al [13] concluded that H 9 O 4 + frequently converts back and forth into H 5 O 2 + .…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamic Simulation of Hydrated Proton Transfer in Perfluorosulfonate Ionomer Membranes (Nafion 117)

Sun

et al. 2015

Journal of Chemistry

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A molecular dynamic model based on Lennard-Jones Potential, the interaction force between two particles, molecular diffusion, and radial distribution function (RDF) is presented. The diffusion of the hydrated ion, triggered by both Grotthuss and vehicle mechanisms, is used to study the proton transfer in Nafion 117. The hydrated ion transfer mechanisms and the effects of the temperature, the water content in the membrane, and the electric field on the diffusion of the hydrated ion are analyzed. The molecular dynamic simulation results are in good agreement with those reported in the literature. The modeling results show that when the water content in Nafion 117 is low, H3O+is the main transfer ion among the different hydrated ions. However, at higher water content, the hydrated ion in the form of H+(H2O)2is the main transfer ion. It is also found that the negatively charged sulfonic acid group as the fortified point facilitates the proton transfer in Nafion 117 better than the free water molecule. The diffusion of the hydrated ion can be improved by increasing the cell temperature, the water content in Nafion, and the electric field intensity.

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“…They attributed their unusual results to water's self-organizing abilities triggered by the input of kinetic energy during vigorous shaking which induces the ordering of water molecules. Namely, larger water clusters accelerate the Grotthuss mechanism of proton transfer that predominates in aqueous hydrogen carbonate solutions [18]. According to this mechanism proton is transferred through the network of hydrogen-bonded water molecules through the formation or cleavage of hydrogen and covalent bonds [19].…”

Section: Introductionmentioning

confidence: 99%

Possible Further Evidence for the Thixotropic Phenomenon of Water

Verdel

Bukovec

2014

Entropy

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Abstract:In this work we review the literature for possible confirmation of a phenomenon that was proposed to develop when water is left to stand for some time undisturbed in closed vessels. The phenomenon has been termed thixotropy of water due to the weak gel-like behaviour which may develop spontaneously over time where ions and contact with hydrophilic surfaces seem to play important roles. Thixotropy is a property of certain gels and liquids that under normal conditions are highly viscous, whereas during mechanical processing their viscosity diminishes. We found experiments indicating water's self-organizing properties, long-lived inhomogeneities and time-dependent changes in the spectral parameters of aqueous systems. The large-scale inhomogeneities in aqueous solutions seem to occur in a vast number of systems. Long-term spectral changes of aqueous systems were observed even though the source of radiation was switched off or removed. And water was considered to be an active excitable medium in which appropriate conditions for self-organization can be established. In short, the thixotropic phenomenon of water is further indicated by different experimental techniques and may be triggered by large-scale ordering of water in the vicinity of nucleating solutes and hydrophilic surfaces.

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Ab initio simulation on the mechanism of proton transport in water

Cited by 24 publications

References 42 publications

Changes of Water Hydrogen Bond Network with Different Externalities

Changes of Water Hydrogen Bond Network with Different Externalities

A Molecular Dynamic Simulation of Hydrated Proton Transfer in Perfluorosulfonate Ionomer Membranes (Nafion 117)

Possible Further Evidence for the Thixotropic Phenomenon of Water

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