Strong Isotope Effect in the Vibrational Response of the Hydration Shells of Hydrophobic Ions

2015 ◽  
Vol 119 (49) ◽  
pp. 27363-27369 ◽  
Author(s):  
Liyuan Liu ◽  
Simona Strazdaite ◽  
Huib J. Bakker
Keyword(s):  
Isotope Effect ◽  
Vibrational Response ◽  
Hydrophobic Ions ◽  
Hydration Shells

The isotope effect in electronic expectation values: an all-quantum study of C6H6 and C6D6

1998 ◽  
Vol 93 (5) ◽  
pp. 801-807
Author(s):  
JOACHIM SCHULTE ◽  
MICHAEL BOHM ◽  
RAFAEL RAMIREZ
Keyword(s):  
Isotope Effect ◽  
Expectation Values

Isotope effect in the organic superconductor βH-(BEDT-TTF)2I3 where BEDT-TTF is bis (ethylenedithiotetrathiafulvalene)

1993 ◽  
Vol 3 (3) ◽  
pp. 871-885 ◽  
Author(s):  
P. Auban-Senzier ◽  
C. Bourbonnais ◽  
D. Jérome ◽  
C. Lenoir ◽  
P. Batail ◽  
...  
Keyword(s):  
Isotope Effect ◽  
Organic Superconductor

scholarly journals Hyaluronan orders water molecules in its nanoscale extended hydration shells

2021 ◽  
Vol 7 (10) ◽  
pp. eabf2558
Author(s):  
J. Dedic ◽  
H. I. Okur ◽  
S. Roke
Keyword(s):  
Second Harmonic ◽  
Hydration Shell ◽  
Water Molecules ◽  
Temperature Dependent ◽  
Flexible Chain ◽  
Optical Modeling ◽  
Hydration Shells ◽  
Second Harmonic Scattering ◽  
Nuclear Quantum Effects ◽  
Extracellular Environment

Hyaluronan (HA) is an anionic, highly hydrated bio-polyelectrolyte found in the extracellular environment, like the synovial fluid between joints. We explore the extended hydration shell structure of HA in water using femtosecond elastic second-harmonic scattering (fs-ESHS). HA enhances orientational water-water correlations. Angle-resolved fs-ESHS measurements and nonlinear optical modeling show that HA behaves like a flexible chain surrounded by extended shells of orientationally correlated water. We describe several ways to determine the concentration-dependent size and shape of a polyelectrolyte in water, using the amount of water oriented by the polyelectrolyte charges as a contrast agent. The spatial extent of the hydration shell is determined via temperature-dependent measurements and can reach up to 475 nm, corresponding to a length of 1600 water molecules. A strong isotope effect, stemming from nuclear quantum effects, is observed when light water (H2O) is replaced by heavy water (D2O), amounting to a factor of 4.3 in the scattered SH intensity.

Anharmonic Coupling Revealed by the Vibrational Spectra of Solvated Protonated Methanol: Fermi Resonance, Combination Bands, and Isotope Effect

2021 ◽  
Vol 125 (9) ◽  
pp. 1910-1918
Author(s):  
Chih-Kai Lin ◽  
Qian-Rui Huang ◽  
Ying-Cheng Li ◽  
Ha-Quyen Nguyen ◽  
Jer-Lai Kuo ◽  
...  
Keyword(s):  
Isotope Effect ◽  
Vibrational Spectra ◽  
Fermi Resonance ◽  
Anharmonic Coupling ◽  
Combination Bands

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.

Sign in / Sign up

Export Citation Format

Share Document