Molecular velocity auto-correlations in glycerol/water mixtures studied by NMR MGSE method

Janez Stepišnik, Carlos Mattea, Siegfried Stapf and Aleš Mohorič

Physica A: Statistical Mechanics and its Applications, 2020, vol. 553, issue C

Abstract: Molecular dynamics in binary mixtures of water and glycerol was studied by measuring the spectrum of water velocity auto-correlation in the frequency range from 0.05−10 kHz by using the NMR method of modulated gradient spin echo. The method shows that the diversity of diffusion signature in the short spin trajectories provides information about heterogeneity of molecular motion due to the motion in the micro-vortexes of hydrodynamic fluctuation, which is especially pronounced for the mixtures with low glycerol content. As concentration of glycerol increases above 10vol%, a new feature of spectrum appears due to interaction of water molecules with the clusters formed around hydrophilic glycerol molecules. New spectrum exposes a rate thickening of molecular friction, according to Einstein–Smoluchowski–Kubo formula, which inhibits rapid molecular motions and creates the conditions for a slow process of spontaneously folding of disordered poly-peptides into biologically active protein molecules when immersed in such a mixture.

Keywords: Molecular dynamics; Glycerol/water mixture; NMR; Gradient spin-echo; Self-diffusion; Molecular velocity auto-correlation; Shear rate viscosity thickening; Protein folding (search for similar items in EconPapers)
Date: 2020
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:553:y:2020:i:c:s0378437120300212

DOI: 10.1016/j.physa.2020.124171

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