Hydrophobic Association and Volume-Confined Water Molecules

2012 ◽  
pp. 145-170 ◽  
Author(s):  
Riccardo Baron ◽  
Piotr Setny ◽  
J. Andrew McCammon
Keyword(s):  
Hydrophobic Association ◽  
Water Molecules ◽  
Confined Water

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

scholarly journals Dynamic Properties of Water Confined in Graphene-Based Membrane: A Classical Molecular Dynamics Simulation Study

Membranes ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 165 ◽  
Author(s):  
One-Sun Lee
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Free Energy ◽  
Graphene Sheets ◽  
Water Molecules ◽  
Energy Profile ◽  
Confined Water ◽  
Graphene Surface ◽  
Dynamics Simulations ◽  
Density Of Water

We performed molecular dynamics simulations of water molecules inside a hydrophobic membrane composed of stacked graphene sheets. By decreasing the density of water molecules inside the membrane, we observed that water molecules form a droplet through a hydrogen bond with each other in the hydrophobic environment that stacked graphene sheets create. We found that the water droplet translates as a whole body rather than a dissipate. The translational diffusion coefficient along the graphene surface increases as the number of water molecules in the droplet decreases, because the bigger water droplet has a stronger van der Waals interaction with the graphene surface that hampers the translational motion. We also observed a longer hydrogen bond lifetime as the density of water decreased, because the hydrophobic environment limits the libration motion of the water molecules. We also calculated the reorientational correlation time of the water molecules, and we found that the rotational motion of confined water inside the membrane is anisotropic and the reorientational correlation time of confined water is slower than that of bulk water. In addition, we employed steered molecular dynamics simulations for guiding the target molecule, and measured the free energy profile of water and ion penetration through the interstice between graphene sheets. The free energy profile of penetration revealed that the optimum interlayer distance for desalination is ~10 Å, where the minimum distance for water penetration is 7 Å. With a 7 Å interlayer distance between the graphene sheets, water molecules are stabilized inside the interlayer space because of the van der Waals interaction with the graphene sheets where sodium and chloride ions suffer from a 3–8 kcal/mol energy barrier for penetration. We believe that our simulation results would be a significant contribution for designing a new graphene-based membrane for desalination.

scholarly journals Enhanced methane gas storage in the form of hydrates: role of the confined water molecules in silica powders

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17795-17804
Author(s):  
Pinnelli S. R. Prasad ◽  
Burla Sai Kiran ◽  
Kandadai Sowjanya
Keyword(s):  
Methane Hydrate ◽  
Gas Storage ◽  
Water Molecules ◽  
Confined Water ◽  
Methane Gas

Rapid and efficient methane hydrate conversions by utilising the water molecules confined in intra- and inter-granular space of silica powders.

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

2017 ◽  
Vol 19 (45) ◽  
pp. 30740-30748 ◽  
Author(s):  
M. A. Belyanchikov ◽  
E. S. Zhukova ◽  
S. Tretiak ◽  
A. Zhugayevych ◽  
M. Dressel ◽  
...  
Keyword(s):  
Optical Spectroscopy ◽  
First Principles ◽  
Comprehensive Analysis ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Confined Water ◽  
Vibrational States

Using the DFT approach and optical spectroscopy, we provide a comprehensive analysis of IR excitation of water molecules confined in beryl nanopores.

Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes

Nanoscale ◽  
2021 ◽  
Author(s):  
Hossein Jalali ◽  
Farhad Khoeini ◽  
Francois M. Peeters ◽  
Mehdi Neek-Amal
Keyword(s):  
Dielectric Constant ◽  
Double Layer ◽  
Electric Double Layer ◽  
Water Molecules ◽  
Electric Double Layer Capacitor ◽  
Two Dimensional ◽  
Confined Water ◽  
Double Layer Capacitor

A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene.

Long-Time Dynamics of Confined Water Molecules Probed by 2H NMR Multiquanta Relaxometry: An Application to Dense Clay Sediments

2012 ◽  
Vol 116 (33) ◽  
pp. 17682-17697 ◽  
Author(s):  
Patrice Porion ◽  
Laurent J. Michot ◽  
Fabienne Warmont ◽  
Anne Marie Faugère ◽  
Alfred Delville
Keyword(s):  
Water Molecules ◽  
2H Nmr ◽  
Confined Water ◽  
Time Dynamics ◽  
Long Time ◽  
Long Time Dynamics

Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields

Soft Matter ◽  
2021 ◽  
Author(s):  
Mohsen Abbaspour ◽  
Hamed Akbarzadeh ◽  
Sirous Salemi ◽  
Leila Bahmanipour
Keyword(s):  
Carbon Nanotubes ◽  
Electric Fields ◽  
Three Dimensions ◽  
Water Molecules ◽  
Confined Water ◽  
Structure Dynamics

Applying the electric fields at all three dimensions disappeared the pentagonal shape and the confined water molecules formed a circle shape when the Ex was applied (direction of the CNT length).

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