Phase transition-like behavior of the water monolayer close to the polarized surface of a nanotube

2018 ◽  
Vol 20 (31) ◽  
pp. 20391-20397 ◽  
Author(s):  
Li Zeng ◽  
Xiaoyan Zhou ◽  
Xiao Huang ◽  
Hangjun Lu
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamical Behavior ◽  
Charged Surface ◽  
Water Layers ◽  
Effects Of Temperature ◽  
Polarized Surface ◽  
Dynamics Simulations

By molecular dynamics simulations, we have investigated effects of temperature on the dynamical behavior of water layers at the charged surface of a nanotube.

scholarly journals Origin and control of ionic hydration patterns in nanopores

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Miraslau L. Barabash ◽  
William A. T. Gibby ◽  
Carlo Guardiani ◽  
Alex Smolyanitsky ◽  
Dmitry G. Luchinsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Distribution Functions ◽  
Water Molecules ◽  
Surrounding Water ◽  
Ionic Hydration ◽  
Hydration Shells ◽  
Water Layers ◽  
Dynamics Simulations ◽  
And Control

AbstractIn order to permeate a nanopore, an ion must overcome a dehydration energy barrier caused by the redistribution of surrounding water molecules. The redistribution is inhomogeneous, anisotropic and strongly position-dependent, resulting in complex patterns that are routinely observed in molecular dynamics simulations. Here, we study the physical origin of these patterns and of how they can be predicted and controlled. We introduce an analytic model able to predict the patterns in a graphene nanopore in terms of experimentally accessible radial distribution functions, giving results that agree well with molecular dynamics simulations. The patterns are attributable to a complex interplay of ionic hydration shells with water layers adjacent to the graphene membrane and with the hydration cloud of the nanopore rim atoms, and we discuss ways of controlling them. Our findings pave the way to designing required transport properties into nanoionic devices by optimising the structure of the hydration patterns.

Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

2017 ◽  
Vol 19 (23) ◽  
pp. 15239-15246 ◽  
Author(s):  
Katsufumi Tomobe ◽  
Eiji Yamamoto ◽  
Masato Yasui ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydration Structure ◽  
Effects Of Temperature ◽  
Dynamics Simulations

In this study, we elucidated the effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions using molecular dynamics simulations.

scholarly journals Effects of temperature and pore structure on the release of methane in zeolite nanochannels

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9546-9554 ◽  
Author(s):  
Xu Cheng ◽  
Zhigang Li ◽  
Ya-Ling He
Keyword(s):  
Molecular Dynamics ◽  
Pore Structure ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Effects Of Temperature ◽  
Dynamics Simulations

The effects of temperature and pore size on release of methane in zeolite nanochannels is investigated by molecular dynamics simulations.

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