Super Molecular-polarization Phenomenon of Poly (ethylene glycol) in Deionized Water

A new discovery describing nonionic surfactant poly(ethylene glycol) being added into deionized water, electrical conductivity of the water would show a remarkable increase phenomenon. The mechanism study indicated that the electrical conductivity increase of the water doped some PEG was formed by super-polarization of a PEG molecule on the water molecule. A PEG molecule can form a super polarization body in the water, which will generate a strong polarization effect on the water molecule, thereby increasing water ionization degree and makes the electrical conductivity of water greater.     

三维壳聚糖材料中水的状态与其性能的关系

利用原位沉析法制备了具有层状结构的高强度三维壳聚糖(chitosan,CS)材料,由于CS分子结构中存在大量的亲水基团,容易吸附水分子.通过热分析(TGA,DSC)测试发现吸水后的CS材料中的水分是以3种不同的状态存在,结合水、中间态水和自由水.结合力学性能的方法分析不同状态的水对材料性能的影响.结果表明,结合水和CS以氢键紧密结合,有较好的热稳定性,对材料的力学性能有增强作用;CS棒材在环境中吸附的中间态水相当于一种增塑剂,随着水含量的增加,材料力学性能的下降符合Fermi经验公式;中间态水达到饱和之后,自由水开始出现,自由水和CS之间的作用力很弱,温度较低时会结晶成冰.自由水的渗透与中间态水比对材料的力学性能没有明显的影响.     

Molecular Structure and Dynamics of Water at the Water–Air Interface Studied with Surface‐Specific Vibrational Spectroscopy

Water interfaces provide the platform for many important biological, chemical, and physical processes. The water–air interface is the most common and simple aqueous interface and serves as a model system for water at a hydrophobic surface. Unveiling the microscopic (<1 nm) structure and dynamics of interfacial water at the water–vapor interface is essential for understanding the processes occurring on the water surface. At the water interface the network of very strong intermolecular interactions, hydrogen‐bonds, is interrupted and the density of water is reduced. A central question regarding water at interfaces is the extent to which the structure and dynamics of water molecules are influenced by the interruption of the hydrogen‐bonded network and thus differ from those of bulk water. Herein, we discuss recent advances in the study of interfacial water at the water–air interface using laser‐based surface‐specific vibrational spectroscopy.     

2D Covalent Organic Framework for Water Harvesting with Fast Kinetics and Low Regeneration Temperature

Atmospheric water harvesting represents a promising technique to address water stress. Advanced adsorbents have been rationally designed to achieve high water uptake, yet their water sorption kinetics and regeneration temperature greatly limit water production efficiency. Herein, we demonstrated that 2D covalent organic frameworks (COFs), featuring hydrophobic skeleton, proper hydrophilic site density, and 1D open channels significantly lowered the water diffusion and desorption energy barrier. DHTA-Pa COF showed a high water uptake of 0.48 g/g at 30 % R.H. with a remarkable adsorption rate of 0.72 L/Kg/h (298 K) and a desorption rate of 2.58 L/Kg/h (333 K). Moreover, more than 90 % adsorbed water could be released within 20 min at 313 K. This kinetic performance surpassed the reported porous materials and boosted the efficiency for multiple water extraction cycles. It may shed light on the material design strategy to achieve high daily water production with low-energy input.     

Transient oxygen clathrate-like hydrate and water networks induced by magnetic fields

Recently, careful experiments of oxygen-dissolved pure water treated by high magnetic fields showed indirectly the existence of magnetic field-affecting water (MFA water), which brought about a decrease in the contact angle of water on metals, an increase in the electrolytic potential of water, inhibition of metal corrosion, and changes in the crystal structure of calcium carbonate due to magnetic treatment. Here we report the infrared and Raman spectroscopic evidence indicating quasi-stable structures in the MFA water; oxygen clathrate-like hydrate and developed water networks, which were induced by magnetic interactions while a vacuum-distilled water, followed by oxygen exposure, crossed a steady magnetic field. The mechanism of MFA water formation and survival under thermal fluctuation is a challenging problem for the science community.     

Stratification and tributyltin variability in San Diego Bay

Tributyltin (TBT), a biocidal antifoulant in many marine paints, was measured in near-surface and near-bottom water over a 25 h period at the entrance to a marina in San Diego Bay, USA. Surface water concentrations varied from 20 to 225 nanograms per liter (ng dm^?3) as TBT chloride and bottom water varied from non-detectable (<1 ng dm^?3) to 77 ng dm^?3. Surface water concentrations varied, with highest concentrations associated with ebbing tides, and lowest concentrations with flooding tides, indicating that the yacht basin is a source of TBT. Bottom water TBT concentrations were almost always lower than corresponding surface water concentrations. The highest bottom water concentrations were associated with flooding tides and lowest surface water TBT concentrations. Physical water column measurements indicate that vertical stratification developed during ebbing tides and dissipated during flooding tides. This accounted for maximum bottom water and minimum surface water TBT concentrations during flooding tides, due, at least in part, to vertical mixing and dilution during flood tides.     

How Does a Membrane Protein Achieve a Vectorial Proton Transfer Via Water Molecules?

We present a detailed mechanism for the proton transfer from a protein‐bound protonated water cluster to the bulk water directed by protein side chains in the membrane protein bacteriorhodopsin. We use a combined approach of time‐resolved Fourier transform infrared spectroscopy, molecular dynamics simulations, and X‐ray structure analysis to elucidate the functional role of a hydrogen bond between Ser193 and Glu204. These two residues seal the internal protonated water cluster from the bulk water and the protein surface. During the photocycle of bacteriorhodopsin, a transient protonation of Glu204 leads to a breaking of this hydrogen bond. This breaking opens the gate to the extracellular bulk water, leading to a subsequent proton release from the protonated water cluster. We show in detail how the protein achieves vectorial proton transfer via protonated water clusters in contrast to random proton transfer in liquid water.     

Water structure and dynamics at a silica surface: Pake doublets in 1H NMR spectra

Detailed knowledge about the dynamics and structure of liquids in the vicinity of a solid surface is important in several fields of research. In this study a homogeneous model system of colloidal and nonporous silica particles with a narrow particle size distribution was used to examine such properties of adsorbed water and 1-heptanol. Doublet (1)H water resonances ("Pake doublets") indicate a preferred spatial orientation for the water molecules, as well as a lower molecular density in the surface-induced water structures compared to bulk water. These surface-induced structures are found to extend at least 8 nm from the silica surface. T(1) relaxation measurements at several temperatures indicate weaker H-bonding in the adsorbed water compared to bulk water. T(2) relaxation measurements at several temperatures reveal the presence of two water phases and give quantitative information on the mobility of water molecules and proton exchange processes. The presence of 1-heptanol changes the water characteristics, primarily in the water phase closer to the surface, where water molecules experience decreased translational and increased rotational freedom. In the absence of water, adsorbed 1-heptanol forms surface aggregates encompassing several molecular layers, where the first adsorbed layer shows severe restrictions in mobility and subsequent layers are more mobile.     

新乡市饮用水中氟化物含量的测定分析

对新乡市不同水质中氟化物含量进行了测定分析 ,结果表明 ,地层水和管网水中氟含量适中 ,山泉水和矿泉水中氟含量偏低 ,纯净水和矿物质水中未检出氟化物。并对氟与人体健康的关系进行了讨论 ,认为饮用水中应有适量的氟化物     

Origin of the Hydrophobic Behaviour of Hydrophilic CeO2

The nature of the hydrophobicity found in rare-earth oxides is intriguing. The CeO₂ (100) surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when immersed in water. In order to understand this puzzling and counter-intuitive effect we performed a detailed analysis of the confined water structure and dynamics. We report here an ab-initio molecular dynamics simulation (AIMD) study which demonstrates that the first adsorbed water layer, in immediate contact with the hydroxylated CeO₂ surface, generates a hydrophobic interface with respect to the rest of the liquid water. The hydrophobicity is manifested in several ways: a considerable diffusion enhancement of the confined liquid water as compared with bulk water at the same thermodynamic condition, a weak adhesion energy and few H-bonds above the hydrophobic water layer, which may also sustain a water droplet. These findings introduce a new concept in water/rare-earth oxide interfaces: hydrophobicity mediated by specific water patterns on a hydrophilic surface.     

Solute retention and the states of water in polyethylene glycol and poly(vinyl alcohol) gels

The states of water sorbed in a cross-linked polyethylene glycol (PEG) gel, TSKgel Ether-250, and cross-linked poly(vinyl alcohol) (PVA) gels of different pore sizes, TSKgel Toyopearl HW-40S, 50S, 55S and 75S, were investigated by means of differential scanning calorimetry (DSC). It was found that there were three types of water in these hydrogels, non-freezing water, freezable bound water and free water. The amount of water that functions as the stationary phase in the column packed with the each gel was also estimated by a liquid chromatographic method. The estimated amount of the stationary phase water is in good agreement with the sum of the amount of non-freezing water and that of freezable bound water for HW-40S, 50S and 55S, while it agrees with the amount of only non-freezing water for HW-75S and Ether-250. This means that the stationary phase water consists of non-freezing water and freezable bound water for HW-40S, 50S and 55S, while only non-freezing water functions as the stationary phase in HW-75S and Ether-250 gels. This result can be attributed to the difference in the structure of the gels; the PVA gels containing PVA at relatively high concentrations, HW-40S, 50S and 55S, have a homogeneous gel phase, whereas HW-75S and Ether-250 have a heterogeneous gel phase consisting hydrated polymer domains and macropores with relatively hydrophobic surface. The freezable bound water in Toyopearl HW-40S, 50S and 55S can be regarded as a component of a homogeneous PVA solution phase, while that in HW-75S and Ether-250 may be water isolated in small pores of the hydrophobic domains. The results obtained by the investigation on the retention selectivity of these hydrogels in aqueous solutions supported our postulated view on the structures of the hydrogels.     

A molecular dynamics study of a nafion polyelectrolyte membrane and the aqueous phase structure for proton transport

A molecular dynamics simulation study of hydrated Nafion at water contents ranging from 5 to 20 wt % was performed to examine the structure and dynamics of the hydrated polyelectrolyte system. The simulations show that the system forms segregated hydrophobic regions consisting primarily of the polymer backbone and hydrophilic regions with an inhomogeneous water distribution. We find that the water clustering strongly depends on the water content. At low water content, only isolated small water clusters are formed. As the water content increases, it becomes increasingly possible that a predominant majority of water molecules form a single cluster, suggesting that the hydrophilic regions become connected. We characterize the atomic structures formed within the system by various atomic pair correlation functions. The water structure factor shows a peak at q values corresponding to an intercluster distance about 2.5 nm and greater. With increasing water content, the distance moves to larger values, consistent with findings from scattering experiments. We find that the degree of solvation of hydronium ions by water molecules is a strong function of water content. At 5 wt %, a majority of the hydronium ions are hydrated by no more than two water molecules, prohibiting structural diffusion. As water content increases, the hydronium ions continue to become increasingly hydrated, resulting in structures capable of forming eigen ions, a necessary step in structural diffusion. Addressing the experimentally observed fact that conductivity in these membranes abruptly drops near 5 wt %, we find that both the local structure of the poorly hydrated hydronium ions and the disconnected nature of the global morphology of the water nanonetwork at low water content should contribute to poor conductivity.     

Development of non‐bonded interaction parameters between graphene and water using particle swarm optimization

New Lennard‐Jones parameters have been developed to describe the interactions between atomistic model of graphene, represented by REBO potential, and five commonly used all‐atom water models, namely SPC, SPC/E, SPC/Fw, SPC/Fd, and TIP3P/Fs by employing particle swarm optimization (PSO) method. These new parameters were optimized to reproduce the macroscopic contact angle of water on a graphene sheet. The calculated line tension was in the order of 10⁻¹¹ J/m for the droplets of all water models. Our molecular dynamics simulations indicate the preferential orientation of water molecules near graphene–water interface with one O H bond pointing toward the graphene surface. Detailed analysis of simulation trajectories reveals the presence of water molecules with ≤∼1, ∼2, and ∼4 hydrogen bonds at the surface of air–water interface, graphene–water interface, and bulk region of the water droplet, respectively. Presence of water molecules with ≤∼1 and ∼2 hydrogen bonds suggest the existence of water clusters of different sizes at these interfaces. The trends observed in the libration, bending, and stretching bands of the vibrational spectra are closely associated with these structural features of water. The inhomogeneity in hydrogen bond network of water at the air–water and graphene–water interface is manifested by broadening of the peaks in the libration band for water present at these interfaces. The stretching band for the molecules in water droplet shows a blue shift as compared to the pure bulk water, which conjecture the presence of weaker hydrogen bond network in a droplet. © 2017 Wiley Periodicals, Inc.     

The behaviour of water molecules associated with structural changes in negatively charged phosphatidyl-glycerol assemblies as studied by DSC

Variation of the thermotropic behaviour of both lipid assemblies and associated water molecules with an increase in water content was investigated for negatively charged phosphatidyl-glycerol (PG)-water system up to 90 wt.% water by DSC. The number of water molecules existing in interbilayer regions of the present gel phase was estimated from a deconvolution analysis of ice-melting DSC curves. On the basis of a result of the calorimetric analysis, a water-distribution diagram was constructed over the water content range from 0 to 90 wt.%. The diagram presented a continuous incorporation of interlamellar water up to 90 wt.% water, related to unilamellar-vesicle forming properties of charged lipids. Furthermore, similarly to a result for neutral lipid systems previously reported by us, the present diagram also showed the existence of a specific water content region (i.e., pre-region) where a structural change of planar to curved bilayers for multilamellar structures proceeds with the aid of bulk-like water before finally reaching unilamellar vesicles.     

Optimizing conditions for the extraction of catechins from green tea using hot water

Six different factors involved in the extraction of catechins from green tea using water were examined for their impact on the yield of catechins and on the efficiency of water use. The best temperature and time combination for catechin extraction was at 80°C for 30 min. The yield of catechins was also optimal with a tea particle size of 1 mm, a brewing solution pH <6 and a tea‐to‐water ratio at 50:1 (mL/g). In terms of efficient use of water in a single extraction, a water‐to‐tea ratio of 20:1 (mL/g) gave the best results; 2.5 times less water was used per gram of green tea. At the water‐to‐tea ratio of 20:1 mL/g, the highest yield of catechins per gram of green tea was achieved by extracting the same sample of green tea twice. However, for the most efficient use of water, the best extraction was found to be once at a water‐to‐tea ratio of 12:1 (mL/g) and once at a water‐to‐tea ratio of 8:1 (mL/g). Therefore, all six of the factors investigated had an impact on the yield of catechins extracted from green tea using water and two had an impact on the efficiency of water use.     

Wetting behavior of mixtures of water and nonionic polyoxyethylene alcohol

Five binary water + C4Ej mixtures, water + n-C4E0, water + 2-C4E0, water + iso-C4E0, water + n-C4E1, and water + iso-C4E1, were chosen to perform the surface/interfacial tension measurements over the experimental temperature range from 10 to 85 degrees C at the normal pressure by using a homemade pendent drop/bubble tensiometer. The symbol CiEj is the abbreviation of a nonionic polyoxyethylene alcohol CiH(2i+1)(OCH2CH2)jOH. The wetting behavior of the CiEj-rich phase at the interface separating gas and the aqueous phase is systematically examined according to the wetting coefficient resulting from the experimental data of surface/interfacial tensions measurements. For those systems with a lower critical solution temperature, for example, water + n-C6E2, water + n-C4E1, and water + iso-C4E1, a wetting transition from partial wetting to nonwetting is always observed when the system is brought to close to its lower critical solution temperature. On the other hand, to start with a partial wetting CiEj-rich phase, a wetting transition from partial wetting to complete wetting is always observed when the system is driven to approach its upper critical solution temperature. The effect of hydrophobicity of CiEj on the wetting behavior of the CiEj-rich phase at the interface separating gas and the aqueous phase was carefully investigated by using five sets of mixtures: (1) water + n-C4E0, water + n-C5E0, and water + n-C6E0; (2) water + 2-C4E0 and water + 2-C5E0; (3) water + 2-C4E0 and water + n-C4E0; (4) water + n-C4E1, water + n-C5E1, and water + n-C6E1; (5) water + n-C4E0 and water + n-C4E1. The CiEj-rich phase would tend to drive away from complete wetting (or nonwetting) to partial wetting with an increase in the hydrophobicity of CiEj in the binary water + CiEj system. All the wetting behavior observed in the water + CiEj mixtures is consistent with the prediction of the critical point wetting theory of Cahn.     

Ion Selectivity of Water Molecules in Subnanoporous Liquid-Crystalline Water-Treatment Membranes: A Structural Study of Hydrogen Bonding

We demonstrate hydrogen-bonded structures of water in self-organized subnanoporous water treatment membranes obtained using synchrotron-based high-resolution soft X-ray emission spectroscopy. The ion selectivity of these water treatment membranes is usually understood by the size compatibility of nanochannels in the membrane with the Stokes radius of hydrated ions, or by electrostatic interaction between charges inside the nanochannels and such ions. However, based on a comparison between the hydrogen-bonded structures of water molecules in the nanochannels of the water treatment membrane and those surrounding the ions, we propose a definite contribution of structural consistency among the associated hydrogen-bonded water molecules to the ion selectivity. Our observation delivers a novel concept to the design of water treatment membranes where water molecules in the nanochannel can be regarded as a part of the material that controls the ion selectivity.     

Ferroelectric mobile water

In molecular dynamics simulations single-domain ferroelectric water is produced under ordinary ambient conditions utilizing carbon nanotubes open to a water reservoir. This ferroelectric water diffuses while keeping its proton-ordered network intact. The mobile/immobile water transitions and the step-wise changes in net polarization of water are observed to occur spontaneously. The immobile water becomes mobile by transforming into the single-domain ferroelectric water. Our general notion of relating a more highly ordered structure with a lower temperature has so far restricted researchers' attention to very low temperatures when experimenting on proton-ordered phases of water. The present study improves our general understanding of water, considering that the term 'ferroelectric water' has so far practically stood for 'ferroelectric ice,' and that single-domain ferroelectric water has not been reported even for the ice nanotubes.     

The structure of adsorbed water in cellulose acetate membranes

 The structure of water adsorbed in cellulose acetate membranes is determined by the fundamental and overtone IR spectra. Water is weakly H-bonded to ester and ether groups of the membrane, at low water contents. With increasing water content, more and more liquid-like water is observed. In addition, a small amount of a third type of water is present. The amounts of these three species are estimated from the spectra. At high water contents, the amount of liquid-like water increases strongly. The H-bond cooperativity of such water may be the cause for this increase and for the common anomalous water adsorption isotherms. The H-bond energy of the first hydration shell is relatively small, contrary to the anomalous large adsorption heats ΔH _ad. This could be described by larger van der Waals interactions between this type of water and the membrane groups as a result of a higher coordination number compared with Z=4.4 of liquid-like water. This model is in agreement with the decrease of ΔH _ad with increasing water sorption reaching the evaporization enthalpy of pure water at high water contents. Received: 24 May 1997 Accepted: 1 July 1997