Relaxation Time Of Water Research Articles

Determination of the Redox Ratio of Iron in a Diamagnetic Matrix Using Low-Field NMR Relaxometry.

Proton nuclear magnetic resonance (NMR) relaxometry is proposed to determine the iron redox ratio of slag samples. It depends on the paramagnetic effect on bulk water relaxation times. Experiments have been carried out to calibrate the relationship between the concentration of Fe3+ and Fe2+ ions and the measured relaxation times on prepared standard samples. It is shown that Fe2+ ions have very different effects on the relaxation times than Fe3+ ions. For the solid slag samples, digestion in an acid was used to produce solutions with a pH of 1.0. Hydrogen peroxide (H2O2) was then added to the digested samples to oxidize Fe2+ ions to Fe3+ ions. The concentration of Fe2+ and Fe3+ ions in solution can be calculated by measuring the relaxation times before and after oxidation. The Fe3+/∑Fe ratio of slag samples was also investigated by wet chemistry and 57Fe Mössbauer spectroscopy and calculated by FactSage at the equilibrium state. The results obtained from different methods are consistent, indicating that this NMR relaxometry method is reliable.

Characterization of Simulated Cytoplasmic Fluids

AbstractMolecularly crowded solutions have been used to simulate cytoplasmic fluids, but little justification is provided in the literature. This work compared three key physical properties of solutions containing polyethylene glycol and sucrose against those in the cytoplasmic fluid from bacteria Escherichia coli: fluid viscosity, relaxation time (T1 and T2) of water, and the diffusion coefficient of water. It was concluded that appropriate mixtures of sucrose and polyethylene glycol 10,000, such as 10% sucrose and 15% PEG10,000 and 7.5% sucrose and 19% PEG10,000, closely mimic these properties of cytoplasmic fluid from E. coli containing around 100 mg/mL of proteins.

Water rotational relaxation time measurement by shortwave infrared micro spectroscopy(SWIR) at sub-zero temperatures

The shortwave infrared spectroscopy (SWIR) is the noble method which allows to evaluate the rotational relaxation time of water (RRTW) in a sample. Because SWIR requires the reference sample of pure water, the measurement temperature is limited only at above 0 °C. In this study, we expanded this temperature limitation of SWIR by using alternative reference solutions with freezing points below 0 °C, including sugar and glycerol solutions. The results showed that some reference sample solutions are useable for evaluating RRTW in samples below 0 °C. It was found that RRTW in solution measured by newly proposed SWIR agrees with RRTW measured by dielectric spectroscopy in 10% accuracy when it is shorter than 100psec.

Study on the gelling properties of egg white/surfactant system by different heating intensities

The aim of this study was to elucidate the different effects and difference mechanism of gelling properties among egg white (EW) treated with different heating intensities and the composite addition of rhamnolipid and soybean lecithin. Particle size analyzer, potentiometric analyzer, surface hydrophobicity method, and Fourier transform infrared spectroscopy techniques were used to determine the physicochemical properties and molecular structure, respectively. Low-field nuclear magnetic resonance, magnetic resonance imaging, texture profile analysis, and scanning electron microscopy techniques were used to analyze the gelling properties and gel structure, respectively. And we illuminate the different mechanisms in the gelling properties of the EW with various treatments and key internal factors that play important roles in improving gelling properties by establishing the link between the gelling properties and relevant characteristics by mixed effects model and visual network analysis. The results indicate raising the content of rhamnolipid decreased the migration of immobilized water in the EW gel and the free water content. At the heating intensities of 55 °C/3.5, 65 °C/2.5, and 67 °C/1.5 min, with an increase in rhamnolipid, the gel's cohesiveness, gumminess, and chewiness gradually increased. The mixed effects model indicated that heating intensities and composite ratios have a 2-way interaction on zeta potential, the relaxation time of bound water (T21), the content of bound water (P21), the content of immobilized water (P22), and fractal dimension (df) attributes (P < 0.05). The visual network analysis showed that the protein solubility, the relaxation time of immobilized water (T22), surface hydrophobicity, zeta potential, average particle size (d43) and the relaxation time of free water (T23) are critical contributors to the different gelling properties of EW subjected to various treatments and the improvement of gelling properties. This study will provide theoretical guidance for the development of egg white products and the expansion of egg white's application scope in the egg product processing industry.

Computational dielectric spectroscopy on solid-solution interface by time-dependent voltage applied molecular dynamics simulation.

A frequency-dependent dielectric constant characterizes the dielectric response of a medium and also represents the time scale of system's collective dynamics. Although it is valuable not only academically but also practically for developing advanced devices, getting the value of a solution at the interface with a solid or electrode surface is challenging both experimentally and computationally. Here, we propose a computational method that imitates the dielectric spectroscopy and AC impedance measurement. It combines a time-dependent voltage applied molecular dynamics simulation with an equivalent circuit representation of a system composed of a solution confined between two identical electrodes. It gives the frequency-dependent dielectric constants of the bulk solution and the interface simultaneously. Unlike the conventional method, it does not require computation of a dipole autocorrelation function and its Fourier transformation. Application of the method on a system of water confined between polarizable Pt electrodes gives the static dielectric constant and the relaxation time of the bulk water in good agreement with previous simulation results and experimental values. In addition, it gives a much smaller static dielectric constant at the interface, consistent with previous observations. The outline of the dielectric dispersion curve of the interface seems similar to that of the bulk, but the relaxation time is several times faster.

Post mortem analysis of hepatic volume and lipid content by magnetic resonance imaging and spectroscopy in fixed murine neonates.

Maternal obesity and hyperglycemia are linked to an elevated risk for obesity, diabetes, and steatotic liver disease in the adult offspring. To establish and validate a noninvasive workflow for perinatal metabolic phenotyping, fixed neonates of common mouse strains were analyzed postmortem via magnetic resonance imaging (MRI)/magnetic resonance spectroscopy (MRS) to assess liver volume and hepatic lipid (HL) content. The key advantage of nondestructive MRI/MRS analysis is the possibility of further tissue analyses, such as immunohistochemistry, RNA extraction, and even proteomics, maximizing the data that can be gained per individual and therefore facilitating comprehensive correlation analyses. This study employed an MRI and 1H-MRS workflow to measure liver volume and HL content in 65 paraformaldehyde-fixed murine neonates at 11.7 T. Liver volume was obtained using semiautomatic segmentation of MRI acquired by a RARE sequence with 0.5-mm slice thickness. HL content was measured by a STEAM sequence, applied with and without water suppression. T1 and T2 relaxation times of lipids and water were measured for respective correction of signal intensity. The HL content, given as CH2/(CH2+ H2O), was calculated, and the intrasession repeatability of the method was tested. The established workflow yielded robust results with a variation of ~3% in repeated measurements for HL content determination. HL content measurements were further validated by correlation analysis with biochemically assessed triglyceride contents (R2= 0.795) that were measured in littermates. In addition, image quality also allowed quantification of subcutaneous adipose tissue and stomach diameter. The highest HL content was measured in C57Bl/6N (4.2%) and the largest liver volume and stomach diameter in CBA (53.1 mm3 and 6.73 mm) and NMRI (51.4 mm3 and 5.96 mm) neonates, which also had the most subcutaneous adipose tissue. The observed effects were independent of sex and litter size. In conclusion, we have successfully tested and validated a robust MRI/MRS workflow that allows assessment of morphology and HL content and further enables paraformaldehyde-fixed tissue-compatible subsequent analyses in murine neonates.

Measurement of the rotational relaxation time of intracellular water in dried yeast and Jurkat cells by near infrared spectroscopy

Molecular mobility of intracellular water is a crucial parameter in the study of the mechanism of desiccation tolerance. As one of the parameters that reflecting molecular mobility, the viscosity of intracellular water has been found intimately related with the protection of the phospholipid membrane because it quantifies the diffusion ability of water and mass in the intracellular environment. In this work we measured the intracellular water relaxation time, which can be translated into water viscosity, by using a previously established NIR-dielectric method to monitor the drying process of baker's yeast and Jurkat cells with different desiccation tolerance. We found that intracellular saccharide can significantly decrease the intracellular water viscosity. Also, the intracellular water diffusion coefficient obtained from this method were found in good agreement with other reports.

New discovery of the coalescence kinetics of sesame oil droplets under a high internal phase: A highly efficient oil extraction technique

Traditional pressing is of low efficiency (< 80 %). A highly efficient sesame oil extraction technique was discovered via micro-hydration of sesame paste (φ = ∼ 75 %) and then agitation with a yield of ∼ 95 %. However, the extraction mechanism is still unknown. To uncover this, microscopic imaging was used, and it found that agitation progressively increased the droplet size of micro-hydrated paste (φ = 74.5 %) from an initial size of < 4 μm. As agitated for 20 min, almost 85 % (v/v) of oil was over 20 μm, which was linearly and positively correlated (R2 > 0.96) with oil yield. Increase in droplet size was due to droplet compression, film rupture, and droplet coalescence. The coalescence frequency based on agitation time followed an exponent curve (R2 > 0.97). This coalescence might be related to the decreased water relaxation time and increased paste viscosity. This study, for the first time, found the oil droplet coalescence in hydrated sesame paste (φ = 74.5 %) during agitation, thereby successfully extracting oil at room temperature. The findings of this work can be a starting point for research on micro-hydration extraction for oil-containing materials from a packing density of oil droplets point view.

A water-soluble luminescent tris(2,4,6-trichlorophenyl)methyl radical-carbazole dyad.

Organic luminescent radicals are a new class of materials with potential applications not only in light-emitting devices but also in the biochemistry field. New tris(2,4,6-trichlorophenyl)methyl (TTM) radicals with alkoxy-substituted carbazole donors were synthesized and characterized. PEG-substituted carbazole-TTM was found to be water-soluble. The water-soluble TTM radical aqueous solution showed fluorescence at 777 nm and the ability to shorten the longitudinal relaxation time (T1) of water. The concept of water-soluble luminescent radicals is expected to be used to develop a potential fluorescence and MR dual-use imaging moiety.

Hydration of Early‐Age Composite Cement Paste Using Low‐Field Nuclear Magnetic Resonance

Low‐field nuclear magnetic resonance is adopted in this paper for the study of the hydration process of early‐age pure and composite cement paste by monitoring the longitudinal relaxation time (T1) of water constrained in the paste. Based on the correlation between the changes of weighted average T1 and the hydration process of paste, the hydration process can be divided into four stages, i.e., initial period, dormant period, accelerated period, and steady period. The effect of water‐to‐cement ratio (w/c) and admixtures to hydration is discussed in detail. Compared to WC04, the weighted average T1 at the end of the dormant period increased by 4.79, 1.74, and 0.05 ms when 30% fly ash, 30% slag, and 10% silica fume were added, respectively. Based on experimental data and the Avrami–Erofeev equation, a hydration model for both pure and composite cement pastes is proposed, with a correlation that is higher than 0.96, which can describe the hydration process of paste well.

Layered rare-earth hydroxides as multi-modal medical imaging probes: particle size optimisation and compositional exploration.

Recently, layered rare-earth hydroxides (LRHs) have received growing attention in the field of theranostics. We have previously reported the hydrothermal synthesis of layered terbium hydroxide (LTbH), which exhibited high biocompatibility, reversible uptake of a range of model drugs, and release-sensitive phosphorescence. Despite these favourable properties, LTbH particles produced by the reported method suffered from poor size-uniformity (670 ± 564 nm), and are thus not suitable for therapeutic applications. To ameliorate this issue, we first derive an optimised hydrothermal synthesis method to generate LTbH particles with a high degree of homogeneity and reproducibility, within a size range appropriate for in vivo applications (152 ± 59 nm, n = 6). Subsequently, we apply this optimised method to synthesise a selected range of LRH materials (R = Pr, Nd, Gd, Dy, Er, Yb), four of which produced particles with an average size under 200 nm (Pr, Nd, Gd, and Dy) without the need for further optimisation. Finally, we incorporate Gd and Tb into LRHs in varying molar ratios (1 : 3, 1 : 1, and 3 : 1) and assess the combined magnetic relaxivity and phosphorescence properties of the resultant LRH materials. The lead formulation, LGd1.41Tb0.59H, was demonstrated to significantly shorten the T2 relaxation time of water (r2 = 52.06 mM-1 s-1), in addition to exhibiting a strong phosphorescence signal (over twice that of the other LRH formulations, including previously reported LTbH), therefore holding great promise as a potential multi-modal medical imaging probe.

Quantitative evaluation of adsorption behavior of carboxymethylcellulose on carbon nanotubes by time-domain NMR with the aim of obtaining stable dispersions

This study applied time domain NMR (TD‐NMR) to investigate the effect of carboxymethylcellulose (CMC) adsorption on the dispersion of carbon nanotubes (CNTs) in water. In many aqueous dispersions, the relaxation time measured by TD‐NMR is dominated by bound water on the particle surface. In contrast, since CMC molecules are adsorbed on the hydrophobic surface of CNTs, we proposed a model where relaxation times of hydration water of CMC adsorbed on CNTs, hydration water of free CMC, and bulk water are dynamically averaged in the TD‐NMR measurement. In this study, conversely, we presented the procedure to calculate the fraction of CMC adsorbed on CNTs from the measured relaxation time. Since the adsorbed layer of CMC can stabilize CNTs, the amount of adsorbed CMC is expected to be closely related to the dispersion state of CNTs. TD‐NMR measurements of CNT slurrys with different CMC concentrations showed that the adsorption ratio reached almost 100% (adsorption saturation) when the CMC concentration became larger than that of CNTs. At the adsorption saturation, it was confirmed that the CNT slurry exhibited the lowest apparent viscosity, and the model electrode showed the highest electro-conductivity. In addition, we demonstrated that the adsorption ratio is helpful to assess the dispersion state of CNTs and to optimize the dispersion process. The current study showed that TD‐NMR is very useful for quantitative evaluation of sterically stabilized dispersions because it can evaluate the adsorption rate of adsorbed polymers without dilution.

Dynamic Surface Tension of a Charged Spherical Water Drop

In the asymptotic calculations of the first order of smallness by the dimensionless amplitude of oscillations of the water drop, the effect of the dynamic surface tension on the parameters of oscillations was investigated on the model of an ideal uncompressible liquid. It was shown that the effect of the dynamic surface tension is significantly manifested at the frequencies of the external influence of the order inverse to the water relaxation time. At such frequencies, under the influence of the external influences, the double electric layer is destroyed (there is a violation of the order of water molecules in the near-surface layer), the free energy of the surface increases, and, with it, the value of the surface tension of the liquid. The dynamic surface tension affects the acoustic radiation from the droplet through a change in the value of the surface tension coefficient. The contribution to electromagnetic radiation of the oscillating droplet is associated with the destruction of the ordering of the near-surface water molecules in the double electric layer.

Liquid‐Ice Mass Partitioning Across the Edge of Mixed‐Phase Cumulus Clouds

AbstractOne of the major factors controlling the phase partitioning in mixed‐phase cloud is entrainment mixing, but it is still poorly understood. In this study, the liquid‐ice mass partitioning across the edge of shallow to moderately deep cumulus clouds are analyzed using airborne measurements. The results show the concentration and water content of both liquid and ice decrease toward the cloud edge. However, the liquid mass fraction remains similar across the cloud. The mechanism responsible for the phase partitioning is that extreme inhomogeneous entrainment‐mixing dominates. This is evident as both the droplet and ice sizes remain similar with changing concentrations. The comparison between the time scale of turbulent mixing and the phase relaxation time of water also suggests the turbulence strength is too low to homogenize the cloud. The findings from this study improve our understanding on the role of entrainment in phase partitioning, and are useful in evaluating model simulations.

Improving magnetic resonance spectroscopy in the brainstem periaqueductal gray using spectral registration.

Functional understanding of the periaqueductal gray (PAG), a clinically relevant brainstem region, can be advanced using 1 H-MRS. However, the PAG's small size and high levels of physiological noise are methodologically challenging. This study aimed to (1) improve 1 H-MRS quality in the PAG using spectral registration for frequency and phase error correction; (2) investigate whether spectral registration is particularly useful in cases of greater head motion; and (3) examine metabolite quantification using literature-based or individual-based water relaxation times. Spectra were acquired in 33 healthy volunteers (50.1 years, SD = 17.19, 18 females) on a 3 T Philipps MR system using a point-resolved spectroscopy (PRESS) sequence optimized with very selective saturation pulses (OVERPRESS) and voxel-based flip angle calibration (effective volume of interest size: 8.8 × 10.2 × 12.2 mm3 ). Spectra were fitted using LCModel and SNR, NAA peak linewidths and Cramér-Rao lower bounds (CRLBs) were measured after spectral registration and after minimal frequency alignment. Spectral registration improved SNR by 5% (p = 0.026, median value post-correction: 18.0) and spectral linewidth by 23% (p < 0.001, 4.3 Hz), and reduced the metabolites' CRLBs by 1% to 15% (p < 0.026). Correlational analyses revealed smaller SNR improvements with greater head motion (p = 0.010) recorded using a markerless motion tracking system. Higher metabolite concentrations were detected using individual-based compared to literature-based water relaxation times (p < 0.001). This study demonstrates high-quality 1 H-MRS acquisition in the PAG using spectral registration. This shows promise for future 1 H-MRS studies in the PAG and possibly other clinically relevant brain regions with similar methodological challenges.

Gd(III) and Yb(III) Complexes Derived from a New Water-Soluble Dioxopolyazacyclohexane Macrocycle.

A new macrocyclic ligand was synthesized by a reaction between diethylenetriaminepentaacetic (DTPA) dianhydride and trans-1,4-diaminocyclohexane, and the Gd(III) and Yb(III) complexes were prepared. The compounds were characterized by spectroscopic methods. Structural calculation by DFT shows that the amide linkages are arranged in such a way that a conformational strain is minimized in the macrocyclic frame. The coordination modes of the ligand and water in the metal complexes were also determined by DFT. The longitudinal relaxation time T1 was measured for aqueous solutions of the Gd(III) complex. The T1 relaxivity arises from the structural feature that a water molecule coordinated to the paramagnetic metal is surrounded by a large open space, through which the exchange of water occurs readily to shorten the relaxation time of water in the entire region, as a result of the chelate conformation defined strictly by the amide groups and the cyclohexane ring.

Interaction mechanism between hydroxychloroquine sulfate and collagen: Insights from multi-spectroscopy, molecular docking, and molecular dynamic simulation methods

Hydroxychloroquine sulfate (HCQ) can be used to treat various connective tissue diseases. Collagen, which is not only an important drug delivery carrier but also the main component in the connective tissue, is the focus of this study. Here, the interaction mechanism of HCQ with collagen was investigated through various spectroscopic and computational methods. It is found that HCQ binds to collagen spontaneously, primarily via hydrophobic interactions and some hydrogen bonds. The findings of X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) verified that formation of HCQ-collagen complex and the amorphous structure, secondary structures, and microstructure of collagen were changed after HCQ binding. A decrease in the relaxation time of free water was observed in the collagen system when HCQ was added. Molecular docking demonstrated that HCQ was almost buried in the cavity of collagen via some hydrophobic interactions with one hydrogen bond, which conforms to the findings of the fluorescence and FTIR analyses. Molecular dynamic (MD) simulations further revealed the structural change information in the docking process. Hopefully, the information generated in this study can provide some useful insights for the research on the pharmacological mechanisms of HCQ in the treatment of the connective tissue diseases and the application of collagen as a drug carrier.

Quantitative characterization of water transport and wetting patterns in coal using LF-NMR and FTIR techniques

Water injection in coal seams is an effective technique for preventing and controlling dust disasters in coal mines. However, there is a lack of quantitative evaluation of water transport in coal and its wetting effect. In this paper, the wetting experiments of coal samples with different coal rank and particle size at a given water volume were characterized using low-field nuclear magnetic resonance (LF-NMR) tests. Additionally, the physicochemical properties of coal were investigated by Fourier transform infrared (FTIR) and low temperature N2 adsorption (LTNA) experiments, establishing quantitative relationships between these properties and contact angle, T2-weighted average value (T2g), and peak area of adsorbed water (ATotal). The relationships reveal the dynamic transport process of water in coal samples and its wettability law. The results show that the relaxation time of free state water in porous media decreases with stronger wetting of coal samples, resulting in a faster relaxation rate of free state water and a leftward shift of corresponding peaks. In the range of coal particle sizes from 0.18 to 2 mm (10–80 mesh), the wettability of coal deteriorates with the increasing degree of deterioration of coal samples, with larger particles of lower rank coal samples exhibiting better wettability. The better the wettability of the coal, the shorter the relaxation time of the corresponding peaks, the larger the total area of the adsorption peaks, and the smaller the T2g,24h values. The FTIR structural parameters of hydroxyl (–OH) and carboxyl (–COOH) groups have the greatest influence on the hydrophilicity of the coal. Correlations of factors affecting the wettability of the coal body were analyzed, and three equations for quantitative characterization of the wettability of the coal body were constructed. Overall, the low-field NMR method presented in this paper provides an efficient means of quantitatively characterizing coal wettability and revealing the macro and microscopic mechanisms underlying the interaction between coal and water, as well as the associated wettability patterns.

Molecular insights into nuclear-magnetic-resonance properties of NaCl solution confined within calcite nanopores

Nuclear magnetic resonance (NMR) relaxation time is an important petrophysical property probing fluid dynamics within pores and providing valuable information to understand solid–fluid interactions and ion-related effects. In this study, we investigate NMR and diffusion properties of confined sodium chloride (NaCl) solutions within calcite nanopores via molecular dynamics (MD) simulations. Density profiles, self-diffusion coefficients, and NMR relaxation times were analyzed as a function of pore size, pore geometry, and NaCl concentration. MD results indicate that the presence of NaCl hinders water movement, resulting in reduced self-diffusion coefficients and relaxation times of water. Nevertheless, the influence of NaCl on water mobility is less than the effects caused by confinement and geometry. Strength of oscillations in water and ion density profiles increases when the slit pore size is reduced to 1 nm, suggesting that water-calcite interactions near pore surfaces are stronger in smaller pore sizes. Analysis of dipole–dipole correlation functions and probability distribution of correlation times shows that ions in aqueous solution have an impact on both intra- and intermolecular interactions. A comprehensive comparison of NMR relaxation times of water in both slit and spherical nanopores reveals that spherical models provide a more accurate representation of the confinement effect induced by pore networks within tight rocks. These findings provide a novel quantitative understanding of the impact of confinement, pore geometry, and ion concentration on the translational and rotational dynamics of confined fluids in calcite nanopores.

Simulation of NMR response of microfractures based on digital rock technology

The NMR response of microfractures in sandstone reservoirs is important for evaluating and predicting their performance. However, current methods have limitations, including a lack of high-resolution pore structure information and the inability to accurately model the complex geometry of microfractures. In this study, we aimed to overcome these limitations by using digital rock technology to simulate and analyze the NMR response of microfractures in a systematic way. The high-resolution pore structure information of sandstone samples is obtained and segmented by machine learning algorithm, and the 3D digital rock of sandstone with dual media of fracture and pore is reconstructed by using discrete fracture network model. Then, the NMR T2 spectrum of various saturation under various fracture parameters are simulated by using random walk method based on the constructed digital rock. The results show that the aperture, length, dip angle, density and water saturation of microfractures have different effects on the NMR response. An increase in the aperture, length, density, and water saturation increases the T2 relaxation time of the saturated water. At the same time, the closer the fracture dip angle is to 45°, the greater the response to NMR is. The density of microfractures has little effect on NMR response, mainly reflected in the backward shift of the front end of T2 spectrum. When the pore contains oil, the T2 spectrum mainly reflects the relaxation characteristics of the fluid itself, not the pore structure of the core. By using digital rock technology, we were able to accurately model the complex geometry of microfractures and incorporate high-resolution pore structure information, leading to a more comprehensive understanding of the NMR response of these reservoirs.