Molecular Dynamics Simulation of Water Near Nanostructured Hydrophobic Surfaces: Interfacial Energies

Pal, Siladitya; Roccatano, Danilo; Weiß, Horst; Keller, Harald; Müller‐Plathe, Florian

doi:10.1002/cphc.200500074

Cited by 24 publications

(30 citation statements)

References 30 publications

(42 reference statements)

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“…[22][23][24] In order to compute the free energy change term DG struct. !flat , we use a thermodynamic integration scheme [23,25,26] that reversibly turns the flexible and structured atomistic solid surface into a flat one. This is given by the relation:…”

Section: Experimental Part Methodologymentioning

confidence: 99%

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

Leroy

Santos

Müller‐Plathe

2009

Macromol. Rapid Commun.

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A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a thermodynamic integration scheme that reversibly turns a flexible atomistically detailed solid surface that interacts with a liquid phase into a flat surface and allows the calculation of the variation in Gibbs free energy. The approach is probed by applying it to a model system of Lennard-Jones particles and comparing to previous calculations on similar systems.

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Section: Experimental Part Methodologymentioning

confidence: 99%

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

Leroy

Santos

Müller‐Plathe

2009

Macromol. Rapid Commun.

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“…This explanation depends on the existence of the interfacial gas layer. Although there is some experimental support [40][41][42] and some simulation support 26,[43][44][45] for the existence of this gas enrichment layer, its existence is not universally accepted,…”

Section: Explanation For the Anomalously High Contact Angle Of Surfacmentioning

confidence: 95%

Thermodynamics of Surface Nanobubbles

Zargarzadeh

Elliott

2016

Langmuir

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In this paper, we examine the thermodynamic stability of surface nanobubbles. The appropriate free energy is defined for the system of nanobubbles on a solid surface submerged in a supersaturated liquid solution at constant pressure and temperature, under conditions where an individual nanobubble is not in diffusive contact with a gas phase outside of the system or with other nanobubbles on the time scale of the experiment. The conditions under which plots of free energy versus the radius of curvature of the nanobubbles show a global minimum, which denotes the stable equilibrium state, are explored. Our investigation shows that supersaturation and an anomalously high contact angle (measured through the liquid) are required to have stable surface nanobubbles. In addition, the anomalously high contact angle of surface nanobubbles is discussed from the standpoint of a framework recently proposed by Koch, Amirfazli, and Elliott that relates advancing and receding contact angles to thermodynamic equilibrium contact angles, combined with the existence of a gas enrichment layer.

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“…The nano‐material chosen has high practical relevance in areas such as data storage, ferro fluids, magnetic micro devices, environmental remediation, and sensing . A lot of published work on hydration/solvatization of hydrophobic surfaces focused on water, because of its relevance in biology . The main interaction mechanism of water molecules with their surroundings is hydrogen bonding.…”

Section: Introductionmentioning

confidence: 99%

Influence of carbon‐coated iron nanoparticles on the Raman spectrum of liquid ethanol

Kiefer

Toni

Wirth

2015

J Raman Spectroscopy

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Raman spectroscopy is applied to study the interactions between carbon‐coated iron nanoparticles and ethanol. The spectra reveal changes in the vibrational structure of ethanol, despite dispersion of only a very small amount of nanoparticles. The hydrogen bonding network of ethanol is significantly affected in the presence of the particles. This is revealed by frequency shifts throughout the spectrum as well as the modification of the OH stretching band of the alcohol. The carbon shell of the nanoparticles does not exhibit polar groups, and hence the non‐polar interactions in the system are strengthened and the hydrogen bonding is weakened. Copyright © 2015 John Wiley & Sons, Ltd.

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Molecular Dynamics Simulation of Water Near Nanostructured Hydrophobic Surfaces: Interfacial Energies

Cited by 24 publications

References 30 publications

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

Thermodynamics of Surface Nanobubbles

Influence of carbon‐coated iron nanoparticles on the Raman spectrum of liquid ethanol

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