Molecular Dynamics Simulation of Liquid Water Confined inside Graphite Channels:  Dielectric and Dynamical Properties

Martı́, Jordi; Nagy, G.; Guàrdia, E.; Gordillo, M. C.

doi:10.1021/jp0647277

Cited by 75 publications

(96 citation statements)

References 56 publications

(83 reference statements)

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“…This was already observed for pure water (with no presence of an excess proton) close to a graphene wall [59]. For systems including a lone proton close to hydrophobic interfaces, lateral diffusion of the proton has been observed in membranes made by n-decane molecules [60] together with the well known high-affinity of the proton for the membrane-water interface and also a high proton mobility.…”

Section: Resultsmentioning

confidence: 54%

Proton transfer in liquid water confined inside graphene slabs

Tahat

Martı́

2015

Phys. Rev. E

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The microscopic structure and dynamics of an excess proton in water constrained in narrow graphene slabs between 0.7 and 3.1 nm wide has been studied by means of a series of molecular dynamics simulations. Interaction of water and carbon with the proton species was modelled using a multistate empirical valence bond Hamiltonian model. The analysis of the effects of confinement on proton solvation structure and on its dynamical properties has been considered for varying densities. The system is organized in one interfacial and a bulk-like region, both of variable size.In the widest interplate separations, the lone proton shows a marked tendency to place itself in the bulk phase of the system, due to the repulsive interaction with the carbon atoms. However, as the system is compressed and the proton is forced to move to the vicinity of graphene walls it moves closer to the interface, producing a neat enhancement of the local structure. We found a marked slowdown of proton transfer when the separation of the two graphene plates is reduced. In the case of lowest distances between graphene plates (0.7 and 0.9 nm), only one-two water layers persist and the two-dimensional character of water structure becomes evident. By means of spectroscopical analysis, we observed the persistence of Zundel and Eigen structures in all cases, although at low interplate separations a signature frequency band around 2500 cm −1 suffers a blue-shift and moves to characteristical values of asymmetric hydronium ion vibrations, indicating some unstability of the typical Zundel-Eigen moieties and their eventual conversion to a single hydronium species solvated by water.

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Section: Resultsmentioning

confidence: 54%

Proton transfer in liquid water confined inside graphene slabs

Tahat

Martı́

2015

Phys. Rev. E

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“…Inside carbon slit-pores for instance, when it is close to the walls, water diffuses in a different fashion than at at the center of the structure [64], tending to move along planes parallel to the carbon walls. When water is inside CNTs, diffusion varies according of the CNT radius and the temperature of the system.…”

Section: Water Inside Cntsmentioning

confidence: 99%

Structure and Dynamics of Water at Carbon-Based Interfaces

Martı́

Calero

Franzese

2017

Entropy

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Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including armchair carbon nanotubes and a variety of graphene sheets-flat and with corrugation-on water structure and dynamics. We discuss the calculations of binding energies, hydrogen bond distributions, water's diffusion coefficients and their relation with surface's geometries at different thermodynamical conditions. Next, we present new results of the crystallization and dynamics of water in a rigid graphene sieve. In particular, we show that the diffusion of water confined between parallel walls depends on the plate distance in a non-monotonic way and is related to the water structuring, crystallization, re-melting and evaporation for decreasing inter-plate distance. Our results could be relevant in those applications where water is in contact with nanostructured carbon materials at ambient or cryogenic temperatures, as in man-made superhydrophobic materials or filtration membranes, or in techniques that take advantage of hydrated graphene interfaces, as in aqueous electron cryomicroscopy for the analysis of proteins adsorbed on graphene.

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“…[13][14][15]21 Surfactants will be usually located at the surface and most will reach the diffusive regime. The relationship between structure and dynamics is specially interesting in systems with strong profiling, such as liquid metals, 20 confined water, 22,23,25,27,28 and liquid-solid interfaces. 29 Similarly, diffusion in amphiphilic bilayer structures, 24,25 micelles, 26 and microemulsions can be described in a manner similar to the one presented here.…”

Section: -9mentioning

confidence: 99%

Diffusion at the liquid-vapor interface

Duque

Tarazona

Chacón

2008

The Journal of Chemical Physics

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Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is to study dynamical processes at the liquid-vapor interface, since this method allows tracking down and analyzing the movement of surface molecules, thus providing, with great accuracy, dynamical information on molecules that are "at" the interface. We present results for the coefficients for diffusion parallel and perpendicular to the liquid-vapor interface of the Lennard-Jones fluid, as well as other time and length parameters that characterize the diffusion process in this system. We also obtain statistics of permanence and residence time. The generality of our results is tested by varying the system size and the temperature; for the latter case, an existing model for alkali metals is also considered. Our main conclusion is that, even if diffusion coefficients can still be computed, the turnover processes, by which molecules enter and leave the intrinsic surface, are as important as diffusion. For example, the typical time required for a molecule to traverse a molecular diameter is very similar to its residence time at the surface.

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Molecular Dynamics Simulation of Liquid Water Confined inside Graphite Channels: Dielectric and Dynamical Properties

Cited by 75 publications

References 56 publications

Proton transfer in liquid water confined inside graphene slabs

Proton transfer in liquid water confined inside graphene slabs

Structure and Dynamics of Water at Carbon-Based Interfaces

Diffusion at the liquid-vapor interface

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