<sup>1</sup>H NMR Diffusion Studies of Water Self-Diffusion in Supercooled Aqueous Sodium Chloride Solutions

Garbacz, Piotr; Price, William S.

doi:10.1021/jp501472s

Cited by 12 publications

(14 citation statements)

References 45 publications

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“…First, we obtained a diffusion coefficient of H 2 O at 298.15 K, D = 2.058 × 10 −9 m 2 ·s −1 , which was almost identical to another Pulsed Gradient Spin-Echo (PGSE) NMR result (2.11 ± 0.20 × 10 −9 m 2 ·s −1 ) acquired under the same condition [ 26 ]. However, the diffusion coefficient of D 2 O (1.762 × 10 −9 m 2 ·s −1 ) obtained here was much smaller than that of H 2 O.…”

Section: Resultssupporting

confidence: 68%

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

Zhao

2016

IJMS

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Inorganic electrolyte solutions are very important in our society as they dominate many biochemical and geochemical processes. Herein, an in-depth study was performed to illustrate the ion-induced effect on water structure by coupling NMR, viscometer, Raman and Molecular Dynamic (MD) simulations. The NMR coefficient (BNMR) and diffusion coefficient (D) from NMR, and viscosity coefficient (Bvis) from a viscometer all proved that dissolved metal ions are capable of enhancing the association degree of adjacent water molecules, and the impact on water structure decreased in the order of Cr3+ > Fe3+ > Cu2+ > Zn2+. This regularity was further evidenced by Raman analysis; however, the deconvoluted Raman spectrum indicated the decrease in high association water with salt concentration and the increase in low association water before 200 mmol·L−1. By virtue of MD simulations, the opposite changing manner proved to be the result of the opposite effect on short-/long-range water structure induced by metal ions. Our results may help to explain specific protein denaturation induced by metal ions.

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Section: Resultssupporting

confidence: 68%

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

Zhao

2016

IJMS

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“…The 1 H NMR study of water diffusion in sodium chloride solutions have shown that the activation energy can increase up to 40 kJ/mol or even higher, depending on temperature and concentration. 43 The higher activation energy in PMETAC can be understood accepting the vehicle mechanism, i.e., the main proton carriers are H 3 O + ions that move via the heterogeneous medium that consists of the organic framework and ionic N + and Cl – substructure ( Figure 8 ). Moreover, the presence of relatively narrow (∼180 Hz) peak in the 1 H MAS NMR spectrum at 4.5 ppm confirms a high mobility of water and other −OH containing species in wet PMETAC (Supporting Information, Figure S1 ).…”

Section: Results and Discussionmentioning

confidence: 99%

Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model

et al. 2021

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The 1 H− 13 C cross-polarization (CP) kinetics in poly [2-(methacryloyloxy)ethyltrimethylammonium chloride] (PME-TAC) was studied under moderate (10 kHz) magic-angle spinning (MAS). To elucidate the role of adsorbed water in spin diffusion and proton conductivity, PMETAC was degassed under vacuum. The CP MAS results were processed by applying the anisotropic Naito and McDowell spin dynamics model, which includes the complete scheme of the rotating frame spin−lattice relaxation pathways. Some earlier studied proton-conducting and nonconducting polymers were added to the analysis in order to prove the capability of the used approach and to get more general conclusions. The spin-diffusion rate constant, which describes the damping of the coherences, was found to be strongly depending on the dipolar I−S coupling constant (D IS ). The spin diffusion, associated with the incoherent thermal equilibration with the bath, was found to be most probably independent of D IS . It was deduced that the drying scarcely influences the spin-diffusion rates; however, it significantly (1 order of magnitude) reduces the rotating frame spin−lattice relaxation times. The drying causes the polymer hardening that reflects the changes of the local order parameters. The impedance spectroscopy was applied to study proton conductivity. The activation energies for dielectric relaxation and proton conductivity were determined, and the vehicle-type conductivity mechanism was accepted. The spin-diffusion processes occur on the microsecond scale and are one order faster than the dielectric relaxation. The possibility to determine the proton location in the H-bonded structures in powders using CP MAS technique is discussed.

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“…To do so, we had to develop a parameterization of water diffusivity based on the data published by Garbacz and Price. 58 To reduce the level of uncertainty associated with this parameterization, we constrained the parametrization by requiring it to follow the self-diffusivity of pure water recently made available for temperature range down to 220 K. 60 Nevertheless, the extrapolation of this parameterization beyond available experimental data should be treated with caution.…”

Section: Discussionmentioning

confidence: 99%

Temperature-dependent formation of NaCl dihydrate in levitated NaCl and sea salt aerosol particles

Peckhaus¹,

Kiselev²,

Wagner³

et al. 2016

The Journal of Chemical Physics

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Recent laboratory studies indicate that the hydrated form of crystalline NaCl is potentially important for atmospheric processes involving depositional ice nucleation on NaCl dihydrate particles under cirrus cloud conditions. However, recent experimental studies reported a strong discrepancy between the temperature intervals where the efflorescence of NaCl dihydrate has been observed. Here we report the measurements of the volume specific nucleation rate of crystalline NaCl in the aqueous solution droplets of pure NaCl suspended in an electrodynamic balance at constant temperature and humidity in the range from 250 K to 241 K. Based on these measurements, we derive the interfacial energy of crystalline NaCl dihydrate in a supersaturated NaCl solution and determined its temperature dependence. Taking into account both temperature and concentration dependence of nucleation rate coefficients, we explain the difference in the observed fractions of NaCl dihydrate reported in the previous studies. Applying the heterogeneous classical nucleation theory model, we have been able to reproduce the 5 K shift of the NaCl dihydrate efflorescence curve observed for the sea salt aerosol particles, assuming the presence of super-micron solid inclusions (hypothetically gypsum or hemihydrate of CaSO 4 ). These results support the notion that the phase transitions in microscopic droplets of supersaturated solution should be interpreted by accounting for the stochastic nature of homogeneous and heterogeneous nucleation and cannot be understood on the ground of bulk phase diagrams alone.

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¹H NMR Diffusion Studies of Water Self-Diffusion in Supercooled Aqueous Sodium Chloride Solutions

Cited by 12 publications

References 45 publications

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model

Temperature-dependent formation of NaCl dihydrate in levitated NaCl and sea salt aerosol particles

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1H NMR Diffusion Studies of Water Self-Diffusion in Supercooled Aqueous Sodium Chloride Solutions

Cited by 12 publications

References 45 publications

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model

Temperature-dependent formation of NaCl dihydrate in levitated NaCl and sea salt aerosol particles

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¹H NMR Diffusion Studies of Water Self-Diffusion in Supercooled Aqueous Sodium Chloride Solutions