Partly-quenched systems containing charges. Structure and dynamics of ions in nanoporous materials

Structure and dynamics of water confined in cylindrical nanopores with varying hydrophobicity

Philosophical Transactions of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rsta.2020.0403 ◽

2021 ◽

Vol 379 (2208) ◽

pp. 20200403 ◽

Cited By ~ 1

Author(s):

Antonio Tinti ◽

Gaia Camisasca ◽

Alberto Giacomello

Keyword(s):

Structural Features ◽

Nanoporous Materials ◽

Dynamics Simulation ◽

Generic Model ◽

Confined Water ◽

Core Domain ◽

Biologically Relevant ◽

Lennard Jones ◽

Structure And Dynamics ◽

Dynamical Features

We report a detailed study of the main structural and dynamical features of water confined in model Lennard–Jones nanopores with tunable hydrophobicity and finite length ( L = 26 Å). The generic model of cylindrical confinement used is able to reproduce the wetting features of a large class of technologically and biologically relevant systems spanning from crystalline nanoporous materials, to mesoporous silica and ion channels. The aim of this work is to discuss the influence of parameters such as wall hydrophobicity, temperature, and pore size on the structural and dynamical features of confined water. Our simulation campaign confirmed the existence of a core domain in which water displays bulk-like structural features even in extreme ( R = 7.0 Å) confinement, while dynamical properties were shown to depend non-trivially on the size and hydrophobicity of the pores. This article is part of the theme issue ‘Progress in mesoscale methods for fluid dynamics simulation’.

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Nanoscale Structure and Dynamics in Geochemical Systems

Elements ◽

10.2138/gselements.17.3.169 ◽

2021 ◽

Vol 17 (3) ◽

pp. 169-174 ◽

Cited By ~ 2

Author(s):

Andrew G. Stack ◽

Hsiu-Wen Wang ◽

David R. Cole

Keyword(s):

Aqueous Solutions ◽

Neutron Scattering ◽

Mineral Water ◽

Level Structure ◽

Ion Association ◽

Nanoporous Materials ◽

Exchange Reactions ◽

Elastic Neutron ◽

Structure And Dynamics ◽

Nanoscale Structure

Neutron scattering is a powerful tool to elucidate the structure and dynamics of systems that are important to geochemists, including ion association in complex aqueous solutions, solvent-exchange reactions at mineral–water interfaces, and reaction and transport of fluids in nanoporous materials. This article focusses on three techniques: neutron diffraction, which can reveal the atomic-level structure of aqueous solutions and solids; quasi-elastic neutron scattering, which measures the diffusional dynamics at mineral–water interfaces; and small-angle neutron scattering, which can show how properties of nanoporous systems change during gas, liquid, and solute imbibition and reaction. The usefulness and applicability of the experimental results are extended by rigorous comparison to computational simulations.

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Nucleosome dynamics

Biochemical Society Symposium ◽

10.1042/bss0730109 ◽

2006 ◽

Vol 73 ◽

pp. 109-119 ◽

Cited By ~ 2

Author(s):

Chris Stockdale ◽

Michael Bruno ◽

Helder Ferreira ◽

Elisa Garcia-Wilson ◽

Nicola Wiechens ◽

...

Keyword(s):

High Resolution ◽

Chromatin Structure ◽

Current Knowledge ◽

Dynamic Properties ◽

Structure And Dynamics ◽

Nucleosome Dynamics ◽

Sharp Focus ◽

Recent Advances ◽

Insight Into ◽

Chromatin Structure And Dynamics

In the 30 years since the discovery of the nucleosome, our picture of it has come into sharp focus. The recent high-resolution structures have provided a wealth of insight into the function of the nucleosome, but they are inherently static. Our current knowledge of how nucleosomes can be reconfigured dynamically is at a much earlier stage. Here, recent advances in the understanding of chromatin structure and dynamics are highlighted. The ways in which different modes of nucleosome reconfiguration are likely to influence each other are discussed, and some of the factors likely to regulate the dynamic properties of nucleosomes are considered.

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