Creating realistic silica nanopores for molecular dynamics simulations

Geske, Julian; Vogel, Michael

doi:10.1080/08927022.2016.1221072

Cited by 17 publications

(12 citation statements)

References 32 publications

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“…Various procedures allow to build pore models for computer simulations . Nevertheless, the pore surface still remains very difficult to capture at atomistic detail.…”

Section: Empty Space Architecturesmentioning

confidence: 99%

Supramolecular Organization in Confined Nanospaces

Tabacchi

2018

ChemPhysChem

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Empty spaces are abhorred by nature, which immediately rushes in to fill the void. Humans have learnt pretty well how to make ordered empty nanocontainers, and to get useful products out of them. When such an order is imparted to molecules, new properties may appear, often yielding advanced applications. This review illustrates how the organized void space inherently present in various materials: zeolites, clathrates, mesoporous silica/organosilica, and metal organic frameworks (MOF), for example, can be exploited to create confined, organized, and self-assembled supramolecular structures of low dimensionality. Features of the confining matrices relevant to organization are presented with special focus on molecular-level aspects. Selected examples of confined supramolecular assemblies - from small molecules to quantum dots or luminescent species - are aimed to show the complexity and potential of this approach. Natural confinement (minerals) and hyperconfinement (high pressure) provide further opportunities to understand and master the atomistic-level interactions governing supramolecular organization under nanospace restrictions.

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“…Various procedures allow to build pore models for computer simulations . Nevertheless, the pore surface still remains very difficult to capture at atomistic detail.…”

Section: Empty Space Architecturesmentioning

confidence: 99%

Supramolecular Organization in Confined Nanospaces

Tabacchi

2018

ChemPhysChem

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“…An amorphous cylindrical nanopore of roughly 4 nm of diameter and silica slabs of different thicknesses were fabricated in our group. To create the pore, a crystalline cell of SiO 2 with a box length of approximately 6 nm was built, the system was melted at 5000 K and cooled to room temperature with the method described in 44 , and then a cylindrical cavity of ∼ 4 nm diameter was cut. The process of fabrication of the silica cylindrical pore and the silica slab is explained in detail in a separate paper.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…The process of fabrication of the silica cylindrical pore and the silica slab is explained in detail in a separate paper. 44 The surface concentration of hydroxyl groups on the surface is 7.5 nm −2 corresponding to highly hydrated silica surfaces. 34 The silica slabs were created following a similar procedure.…”

Section: Simulation Detailsmentioning

confidence: 99%

On the influence of the intermolecular potential on the wetting properties of water on silica surfaces

Pafong

Geske

Drossel

2016

The Journal of Chemical Physics

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We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the standard Bródka and Zerda (BZ) model, and the Gulmen and Thompson (GT) model. We perform an in-depth analysis of the influence of the choice of the potential on the arrangement of the water molecules in partially filled pores and on top of silica slabs. We find that at moderate pore filling ratios, the GT silica surface is completely wetted by water molecules, which agrees well with experimental findings, while the commonly used BZ surface is less hydrophilic and is only partially wetted. We interpret our simulation results using an analytical calculation of the phase diagram of water in partially filled pores. Moreover, an evaluation of the contact angle of the water droplet on top of the silica slab reveals that the interaction becomes more hydrophilic with increasing slab thickness and saturates around 2.5 − 3 nm, in agreement with the experimentally found value. Our analysis also shows that the hydroaffinity of the surface is mainly determined by the electrostatic interaction, but that the van der Waals interaction nevertheless is strong enough that it can turn a hydrophobic surface into a hydrophilic surface.

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“…One part of the simulation studies strived for perfect reproduction of real systems, e.g. chemically realistic silica pores were generated using ab-initio methods [117,118] or sophisticated algorithms [119]. In most cases, it was found that structure and dynamics of water are strongly distorted near realistic solid surfaces [95,96,105,106,[113][114][115][116][117][118].…”

Section: Pure Hydrogen-bonded Liquids In Confinement 31 Watermentioning

confidence: 99%

Properties of Hydrogen-Bonded Liquids at Interfaces

Buntkowsky

Vogel

Winter

2018

Zeitschrift Für Physikalische Chemie

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Effects of interfaces on hydrogen-bonded liquids play major roles in nature and technology. Despite their importance, a fundamental understanding of these effects is still lacking. In large parts, this shortcoming is due to the high complexity of these systems, leading to an interference of various interactions and effects. Therefore, it is advisable to take gradual approaches, which start from well designed and defined model systems and systematically increase the level of intricacy towards more complex mimetics. Moreover, it is necessary to combine insights from a multitude of methods, in particular, to link novel preparation strategies and comprehensive experimental characterization with inventive computational and theoretical modeling. Such concerted approach was taken by a group of preparative, experimentally, and theoretically working scientists in the framework of Research Unit FOR 1583 funded by the Deutsche Forschungsgemeinschaft (German Research Foundation). This special issue summarizes the outcome of this collaborative research. In this introductory article, we give an overview of the covered topics and the main results of the whole consortium. The following contributions are review articles or original works of individual research projects.

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Creating realistic silica nanopores for molecular dynamics simulations

Cited by 17 publications

References 32 publications

Supramolecular Organization in Confined Nanospaces

Supramolecular Organization in Confined Nanospaces

On the influence of the intermolecular potential on the wetting properties of water on silica surfaces

Properties of Hydrogen-Bonded Liquids at Interfaces

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