Dielectric Friction and Rotational Diffusion of Hydrogen Bonding Solutes

2000 ◽  
Vol 104 (3) ◽  
pp. 451-457 ◽  
Author(s):  
Kathy Wiemers ◽  
John F. Kauffman
Keyword(s):  
Hydrogen Bonding ◽  
Rotational Diffusion ◽  
Dielectric Friction ◽  
Diffusion Of Hydrogen

scholarly journals Effects of Hydrogen Bonding on the Rotational Dynamics of Water-Like Molecules in Liquids: Insights from Molecular Dynamics Simulations

2020 ◽  
Vol 73 (8) ◽  
pp. 734
Author(s):  
W. A. Monika Madhavi ◽  
Samantha Weerasinghe ◽  
Konstantin I. Momot
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Hydrogen Sulfide ◽  
Spin Relaxation ◽  
Rotational Diffusion ◽  
Molecular Geometry ◽  
Md Simulations ◽  
Water Molecules ◽  
Molecular Reorientation ◽  
Nmr Spin Relaxation

Rotational motion of molecules plays an important role in determining NMR spin relaxation properties of liquids. The textbook theory of NMR spin relaxation predominantly uses the assumption that the reorientational dynamics of molecules is described by a continuous time rotational diffusion random walk with a single rotational diffusion coefficient. Previously we and others have shown that reorientation of water molecules on the timescales of picoseconds is not consistent with the Debye rotational-diffusion model. In particular, multiple timescales of molecular reorientation were observed in liquid water. This was attributed to the hydrogen bonding network in water and the consequent presence of collective rearrangements of the molecular network. In order to better understand the origins of the complex reorientational behaviour of water molecules, we carried out molecular dynamics (MD) simulations of a liquid that has a similar molecular geometry to water but does not form hydrogen bonds: hydrogen sulfide. These simulations were carried out at T=208K and p=1 atm (~5K below the boiling point). Ensemble-averaged Legendre polynomial functions of hydrogen sulfide exhibited a Gaussian decay on the sub-picosecond timescale but, unlike water, did not exhibit oscillatory behaviour. We attribute these differences to hydrogen sulfide’s absence of hydrogen bonding.

Rotational diffusion of organic solutes: the role of dielectric friction in polar solvents and electrolyte solutions

1998 ◽  
Vol 77 (1-3) ◽  
pp. 37-60 ◽  
Author(s):  
N. Balabai ◽  
A. Sukharevsky ◽  
I. Read ◽  
B. Strazisar ◽  
M. Kurnikova ◽  
...  
Keyword(s):  
Rotational Diffusion ◽  
Electrolyte Solutions ◽  
Organic Solutes ◽  
Polar Solvents ◽  
Dielectric Friction

Rotational Diffusion of Coumarins: A Dielectric Friction Study

2010 ◽  
Vol 20 (4) ◽  
pp. 797-808 ◽  
Author(s):  
J. R. Mannekutla ◽  
Sanjeev R. Inamdar ◽  
B. G. Mulimani ◽  
M. I. Savadatti
Keyword(s):  
Rotational Diffusion ◽  
Dielectric Friction ◽  
Friction Study
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