Structure and Dynamics of Solid/Liquid Interfaces

Gaigeot, Marie‐Pierre; Sulpizi, Marialore

doi:10.1002/9783527680597.ch50

Cited by 3 publications

(2 citation statements)

References 130 publications

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“…This atomistic description establishes that the graphene surface is wettable on an atomic scale 38 . In addition, recent ab initio molecular dynamics (AIMD) simulations 39,40 have shown that the water molecules are arranged through a two-dimensional (2D) hydrogen bond (HB) network at the liquid-vapor interface 39,41 and increasing local ordering at the silica-water interface 40 .…”

Section: Introductionmentioning

confidence: 99%

Associated molecular liquids at the graphene monolayer interface

Goujon

Ghoufi

Malfreyt

2021

The Journal of Chemical Physics

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We report molecular simulations of the interaction between a graphene sheet and different liquids such as water, ethanol and ethylene glycol. We describe the structural arrangements at the graphene interface in terms of density profiles, number of hydrogen bonds (HBs) and local structuration in neighboring layers close to the surface. We establish the formation of a two-dimensional HB network in the layer closest to the graphene. We also calculate the interfacial tension of liquids with a graphene monolayer and its profile along the direction normal to the graphene to rationalize and quantify the strengthening of the intermolecular interactions in the liquid due to the presence of the surface.

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Section: Introductionmentioning

confidence: 99%

Associated molecular liquids at the graphene monolayer interface

Goujon

Ghoufi

Malfreyt

2021

The Journal of Chemical Physics

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“…Such studies span the complexity of the computational field at varying levels of theory. For a detailed overview of the current state-of-the-art the reader is referred to the respective literature, − with some examples given here studying SFG emission from water − and ice surfaces. In this Perspective, we will focus on experimental studies and only discuss accompanying theoretical modeling where applicable for those specific studies.…”

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confidence: 99%

The Role of Sum-Frequency Generation Spectroscopy in Understanding On-Surface Reactions and Dynamics in Atmospheric Model-Systems

Saak,

Backus

2024

J. Phys. Chem. Lett.

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Surfaces, both water/air and solid/water, play an important role in mediating a multitude of processes central to atmospheric chemistry, particularly in the aerosol phase. However, the study of both static and dynamic properties of surfaces is highly challenging from an experimental standpoint, leading to a lack of molecular level information about the processes that take place at these systems and how they differ from bulk. One of the few techniques that has been able to capture ultrafast surface phenomena is time-resolved sum-frequency generation (SFG) spectroscopy. Since it is both surface-specific and chemically sensitive, the extension of this spectroscopic technique to the time domain makes it possible to study dynamic processes on the femtosecond time scale. In this Perspective, we will explore recent advances made in the field both in terms of studying energy dissipation as well as chemical reactions and the role the surface geometry plays in these processes.

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Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

Zhang

Liu

Cheng

et al. 2021

American Mineralogist

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In this paper, we report a first-principles Molecular Dynamics (FPMD) study of interfacial structures and acidity constants of goethite. The pKa values of the groups on (010), (110), and (021) surfaces (space group Pbnm) are derived with the FPMD based vertical energy gap technique. The results indicate that major reactive groups include ≡Fe2OH2 and ≡FeOH2 on (010), ≡FeOH2, ≡Fe3OLH, and ≡Fe3OUH on (110), and ≡FeOhH2 and ≡Fe2OH on (021). The interfacial structures were characterized in detail with a focus on the hydrogen bonding environment. With the calculated pKa values, the point of zero charges (PZCs) of the three surfaces are derived and the overall PZC range of goethite is found to be consistent with the experiment. We further discuss the potential applications of these results in future studies toward understanding the environmental processes of goethite.

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Structure and Dynamics of Solid/Liquid Interfaces

Cited by 3 publications

References 130 publications

Associated molecular liquids at the graphene monolayer interface

Associated molecular liquids at the graphene monolayer interface

The Role of Sum-Frequency Generation Spectroscopy in Understanding On-Surface Reactions and Dynamics in Atmospheric Model-Systems

Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

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