Hydration water dynamics in biopolymers from NMR relaxation in the rotating frame

Blicharska, B.; Peemoeller, H.; Witek, Magdalena

doi:10.1016/j.jmr.2010.09.012

Cited by 9 publications

(4 citation statements)

References 34 publications

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“…According to the BPP approach, the NMR relaxation times can be related to a fluctuation correlation time, here assumed to be a rotational correlation time τ R for two protons at fixed distance r apart, as , where ω 0 is the Larmor frequency, γ is the gyromagnetic ratio for protons, ℏ is the reduced Planck constant, μ 0 is the permeability of free space, and r is a system average or effective distance between protons. For each sample, it will be assumed that there is an activation energy E R for the rotation correlation time given by where τ 0 is a constant sometimes referred to as the high temperature or zero activation energy rotational correlation time, R is the gas constant, and T is the temperature in kelvin.…”

Section: Resultsmentioning

confidence: 99%

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Microscopic and Macroscopic Properties of Carbohydrate Solutions in the Ionic Liquid 1-Ethyl-3-methyl-imidazolium Acetate

et al. 2018

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Solutions of glucose, cellobiose, and microcrystalline cellulose in the ionic liquid 1-ethyl-3-methyl-imidazolium acetate ([C2mim][OAc]) have been examined using low-field (20 MHz) NMR relaxometry and rheology. The spin-lattice ( T) and spin-spin ( T) relaxation times have been determined from 30 to 70 °C inclusive, for a range of concentrations (0-15 wt %) of each carbohydrate in [C2mim][OAc]. The zero shear rate viscosities for the same samples across the same temperature range were studied. The viscosity, NMR relaxometry, and previously published diffusion data were all analyzed together through the Debye-Stokes-Einstein equations. Microscopically, these systems behave as an "ideal mixture" of free ions and ions associated with the carbohydrate molecules. The molar ratio of carbohydrate OH groups to ionic liquid molecules, α, is the key parameter in determining the NMR relaxometry and hence the local microscopic environment of the ions. NMR relaxometry data are found to follow an Arrhenius type behavior, and the difference in rotational activation energy between free and associated ions is determined at 6.2 ± 0.5 kJ/mol.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Microscopic and Macroscopic Properties of Carbohydrate Solutions in the Ionic Liquid 1-Ethyl-3-methyl-imidazolium Acetate

et al. 2018

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“…Other techniques such as atomic force microscopy and infrared spectroscopy can be used to identify the surface distribution, hydrogen bonding, and orientation of water on mineral surfaces. , Sum frequency generation–vibration spectroscopy and optical second harmonic generation are surface-sensitive techniques used to probe the structure interfacial molecules on solid/liquid interfaces. NMR spectroscopy, a fast, nondestructive technique, could also be used to probe the dynamics of water at solid–liquid interfaces. − The results presented here will provide a dataset on which to compare future experimental studies, toward the understanding of fundamental properties of relevance to large scale applications such as enhanced oil recovery or carbon sequestration.…”

Section: Discussionmentioning

confidence: 99%

Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations

Ali

Striolo

et al. 2020

J. Phys. Chem. C

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It is important to understand the properties of interfacial water at mineral surfaces. Since calcite is one of the most common minerals found in rocks and sedimentary deposits, and since it represents a likely phase encountered in reservoirs dedicated to carbon sequestration, it is crucial to understand the behavior of fluids on its surface. In this study, the impacts of sodium chloride (NaCl), potassium chloride (KCl), and magnesium chloride (MgCl2) on the structure and dynamics of water on the calcite interface were investigated using equilibrium molecular dynamics simulations. Two force fields were compared to model calcite. The resultant properties of interfacial water were quantified and compared in terms of atomic density profiles, surface density distributions, radial distribution functions (RDFs), hydrogen bond (HB) density profiles, angular distributions, and residence times. Our results show the formation of distinct interfacial molecular layers, with water molecules in each layer having slightly different orientations, depending on the force field implemented. The fluid behavior within the first interfacial layers differs from that observed in bulk water. There was a tendency for water molecules in adjacent layers to form HBs between each other or the surface, as opposed to the formation of HBs within each hydration layer. The addition of ions disrupts the well-organized structure of oxygen atoms in the first and second hydration layers, with KCl having the biggest effect. Conversely, far from the interface, MgCl2 leads to the lowest number of HBs per water, out of the salts considered. The residence time of water within the second hydration layer follows a biexponential decay, suggesting the simultaneous presence of two dynamic mechanisms, one characterized by shorter time scales than the other. The time scale associated with the former mechanism decreases as the salt concentration is increased, whereas the opposite is observed for the slower mechanism. In general, the results obtained with the two force fields used to simulate calcite are similar in terms of the features of the hydration layers and HB network but differ significantly in their predictions for the residence times. Although experimental results are not available to identify which of the two force fields yields predictions that more closely resemble reality, the results highlight the contributions of surface–water, water–water, and ion–water interactions on the wetting properties of calcite, which are especially important for calcite–water–electrolyte interactions commonly observed in nature.

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“…The molecular dynamics of water adsorbed on biopolymer surfaces and functional groups of biopolymers can easily be determined by using the NMR technique [13]. NMR spectroscopic technique relaxation times and their dependence on temperature and magnetic field have proved to be a useful source of information for molecular structure, phase change, conformational exchange, solubility, and diffusion of biopolymers.…”

Section: Nmr Spectroscopymentioning

confidence: 99%

Biopolymers – Application in Nanoscience and Nanotechnology

Mohan¹,

Oluwafemi²,

Kalarikkal³

et al. 2016

Recent Advances in Biopolymers

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In order to reduce the use of non-renewable resources and to minimize the environmental pollution caused by synthetic materials, the quest for utilizing biomaterials is on a rise. "iopolymers in nature are produced by a range of microorganisms and plants. "iopolymers produced by microorganisms require specific nutrients and controlled environmental conditions. This chapter discusses the recent developments and trends of biopolymers especially in the field of nanotechnology. " basic introduction regarding biopolymers is included at the beginning of the chapter. " detailed discussion on various characterization techniques used for characterizing biopolymers and various frequently used biopolymers is also included. "pplications of biopolymers in various fields, especially in the field related to nanoscience and nanotechnology, is elaborated at the end of the chapter. "iopolymers together with nanotechnology have already found many applications in various fields including water treatment, biomedical application, energy sector, and food industry. This chapter is intended to give an overview on the importance of biopolymers in nanotechnology-based applications.

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Hydration water dynamics in biopolymers from NMR relaxation in the rotating frame

Cited by 9 publications

References 34 publications

Microscopic and Macroscopic Properties of Carbohydrate Solutions in the Ionic Liquid 1-Ethyl-3-methyl-imidazolium Acetate

Microscopic and Macroscopic Properties of Carbohydrate Solutions in the Ionic Liquid 1-Ethyl-3-methyl-imidazolium Acetate

Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations

Biopolymers – Application in Nanoscience and Nanotechnology

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