Molecular Structure Of Water Research Articles

The utilization of Rutin-loaded lipid nanoparticles as promise carriers to enhance the therapeutic efficacy in ovarian cancer: A computational and experimental study

Since natural chemicals can act as multi-targeted agents in the fight against cancer, recently, highly interested in using them to reduce the adverse effects of cancer treatment, therefore, developing novel and efficient therapeutic methods for cancer is paramount. Studies have demonstrated that Ru exhibits widespread pharmacological properties, such as antioxidant, anti-inflammatory, antiangiogenic, pro-apoptotic, and anti-proliferative activities. These qualities can potentially contribute to the prevention and treatment of cancer. This research aims to develop nano-lipid carriers (NLC) that transport the Ru to OV (SK-OV-3), forcing them to undergo apoptosis and ultimately terminate the cancer cell’s life. First, the molecular structure of water, and other materials were constructed using Material Studio software. Then, the structure of the molecules was optimized through the Forcite module in the software. In sequence, to set the temperature of the system the MD simulations were run under the NVT ensemble with velocity scale as a thermostat and total simulation time equal to 100 ps as the initialization step. We applied the hydrophobic-hydrophobic interactions and micellization process method to encapsulate Ru into NLC. The computational studies showed that in the first 30 ps of the simulation, the system was unstable, but after that, the system reached a stable condition. Moreover, we observed that the density of the system rapidly decreased to a stable mean value equal. Also, the characterizations using DLS and TEM imaging showed that the synthesized NPs have a size lower than 100 nm. The hemolysis evaluation showed that the Ru-micelles are hemocompatible and induced lower than 10 % hemolysis in all tested group. The result shows that the synthesized NLC loading efficiency was 73.63 %, and the particle size was 76 ± 3 nm. The Ru release experiment demonstrated that the loaded sample (Ru-NLC) exhibited a steady release effect, with a total release amount of 84.62 ± 1.61 % of the loaded quantity over 48 h. The findings of in vitro results indicate that Ru-NLC substantially impacts the metabolism of SK-OV-3 cells, and ultimately increases the amount of apoptosis protein levels. Because of these alterations, the cell’s capacity for growth is diminished, and it ultimately dies due to intrinsic apoptosis. The results of the Western blotting experiment indicate that Ru-NLC increases the apoptosis in cancer cells. At long last, we have demonstrated that loading Ru into NLC increased the solubility and bioavailability and could increase the therapeutic efficacy.

Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects

The molecular structure of water is dynamic, with intermolecular (H)-bond interactions being modified by both electronic charge transfer and nuclear quantum effects (NQEs). Electronic charge transfer and NQEs potentially change under acidic / basic conditions, but such details have not been measured. Here, we developed correlated vibrational spectroscopy, a symmetry-based method that distinctively separates interacting from non-interacting molecules in self- and cross-correlation spectra, giving access to previously inaccessible information. We found that OH − donated ~8% more negative charge to the H-bond network of water and H 3 O + accepted ~4% less negative charge from the H-bond network of water. D 2 O had ~9% more H-bonds compared to H 2 O, and acidic solutions displayed more dominant NQEs than basic ones.

Experiment-based new insights into hydrogen bonds between alcohol and water through reduced-hydrogen-bonded plasmon-activated water

The molecular structure of water and alcohol connected by hydrogen bonds (HBs) remains unclear. In this study, innovative plasmon-activated water (PAW) with fewer HBs was produced from bulk deionized water (DIW). The HBs between pure ethanol and water were stronger than those of pure DIW, which was confirmed by analyses of measured densities and the spectra of nuclear magnetic resonance (NMR) T1 and Raman OH-stretching of PAW with fewer HBs for the first time. Moreover, the intrinsic HBs between hydrophilic alcohol molecules were destroyed by hot electron transfer, reducing the original HBs, such as in PAW. For extremely polar DIW, the degree of non–hydrogen-bonded water (DNHBW) was approximately 0.21. For alcohols, the non–hydrogen-bonded alcohol (DNHBA) was also first similarly defined. The calculated values of DNHBA are 0.48, 0.68, and 0.87 for methanol, ethanol, and propanol, respectively. These values were consistent with their corresponding solvent polarities and HB strength. Moreover, the relative intensity of weak HBs (RIWHBs) is first defined utilizing the Raman spectra of water and alcohol/water mixtures. The calculated values of RIWHBs were consistent with our recognized strength of HBs of alcohol/water mixtures, as illustrated by PAW with intrinsically reduced HBs.

Synthesis and characterization of rutin-loaded micelles for glioblastoma multiforme treatment: A computational and experimental study

The current experiments aimed to develop an anti-glioblastoma multiforme (GBM) formulation based on rutin-loaded nanomicelles. First, the molecular structure of water, and ethanol was constructed using Material Studio software. Then, the structure of the molecules was optimized through the Forcite module in the software. In sequence, to set the temperature of the system the MD simulations were run under the NVT ensemble (constant number of particles, volume, and temperature) with velocity scale as a thermostat and total simulation time equal to 100 ps as the initialization step. We applied the hydrophobic-hydrophobic interactions and micellization process method to encapsulate rutin into micellar nanoparticles. The computational studies showed that in the first 30 ps of the simulation the system is unstable, but after that, the system reached a stable condition. Moreover, we observed that the density of the system rapidly decreased from 0.98 g/cm3 to a stable mean value equal to 0.95 g/cm3. The characterizations using DLS and SEM imaging showed that the synthesized NPs have a size lower than 100 nm. The hemolysis evaluation showed that the Rut-micelles are hemocompatible and induced lower than 10% hemolysis in all tested groups. The highest cell lethality was observed in the group treated with the synthesized Rut-micelles with a concentration of 400 μM, which was statistically significant (p < 0.05) to the control and other test groups. The anti-metastatic effect of the Rut-micelles was confirmed via the cell monolayer wound scratch assay. These results illustrated that the synthesized rutin-loaded nanomicelles could be applied as a GBM treatment option to improve the treatment efficiency of glioblastoma multiforme.

The consequence of magnetic field on the parameters of brackish water in batch and continuous flow system

BackgroundThe concept of magnetized water and the historically abbreviated glimpse were discussed. Therefore, the magnetic water treatment method has been summed up and considered a better and cleaner physical technique for water handling. This experimental work is focused on the effect of magnetic treatment on certain water parameters such as temperature, electrical conductivity (EC), total dissolved salts (TDS), and pH by exposing water to a permanent magnetic field (PMF) with a magnetic flux density (B = 1.45 T ± 0.05).ResultsThis technique is realized by using a fixed system that depends on the application of both pump and valve control to induce the required circulation of employed water. Both open loop and closed loop are applied as a function of exposure time. Considering that the type of used water is brackish groundwater. The results showed that at open and closed flow conditions, the PMF causes variations in the values of the measured parameters for the outflow water. The theoretical approach is subjected to measure the molecular interaction of water system H-bonded systems based on DFT level with function B3LYP on Gaussian 09 software with a specific concentration of NaCl. This research focuses on the relation between the molecular structure of water and the dissolved NaCl with respect to applying a magnetic field with a varying force from 1 to 85 T.ConclusionThe water's magnetization technique is simple without using extra energy by using a PWT tool to create a permanent magnetic field (B = 1.45 T ± 0.05) when installing it on a water tube system that was previously mounted. This environmentally friendly, renewable technology, therefore, does not need any additional energy requirements.

Study of the properties of sulfonic cation exchanger

In this research work, we have firstly synthesized the sulfonated polyvinyl chloride cation exchanger based on local raw materials. It was firstly created syntheses methodology of the sulfonated polyvinyl chloride cation exchanger and determined syntheses reaction parameters. It was first investigated that thermodynamics of synthesized the sulfonated polyvinyl chloride cation exchanger: kinetics, sorption isotherms, change of thermodynamics function (Gibbs energy, Entropy, and Entalpy). DFT calculation of synthesized the sulfonated polyvinyl chloride cation exchanger: energy difference between LUMO and HOMO molecular orbitals, Chemical Hardness (η), Electronegativity (χ), Electronic chemical potential (μ), Global electrophilicity Index (ω) and Chemical Softness (s) were firstly computed. We have used thermodynamic methods in doing thermodynamics research. The Frontier molecular orbital method was used on doing DFT calculation by 6-311G (d,p) basis set. These firstly synthesized the sulfonated polyvinyl chloride cation exchanger based on local raw materials is very cheap and effective; it will be used in the chemical industry for softening or cleaning waste water from Ca2+ or Mg2+ ions and different heavy ions. Electrochemical impedance measurements show that the quasi-substitution process has become between Mg+2 and Ca+2 ions and Na+ on the sulfonated polyvinyl chloride cation exchanger in the result of which growth of charge transfer and dielectric constant of mediums. Investigating thermodynamic parameters of this compound will be used for some purposes: a deep understanding of the thermodynamics of sorption processes and using determined thermodynamics in real production processes of water softened materials. DFT calculation investigating gives a deep understanding of how thermodynamics properties can depend on the molecular structure of water softened polymer materials.

Physicochemical characteristics and in vitro permeation of loratadine solid lipid nanoparticles for transdermal delivery.

Aim: To prepare loratadine-loaded solid lipid nanoparticles (SLNs) using a modified two-step ultrasound-assisted phase inversion temperature (PIT) process. Results/methodology: Loratadine was dissolved in beeswax and Tween 80 wasdissolved in water. The two phases were mixed together to prepare a water-in-oil emulsion preconcentrate (w/o) at a PIT of 85°C, followed by gradual water addition at 25°C to trigger nanoparticles formation (o/w). Kinetic stability was investigated. No change in the size was observed within 6 months. Fourier-transform infrared spectroscopy demonstrated stability of the emulsions via molecular structure of water at the interface of the o/w nanoemulsions. SLNs enhanced the in vitro skin permeation of loratadine. Conclusion: Stable SLNs were successfully prepared by ultrasound-assisted PIT.

Water's Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface-Water Interactions.

The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a disordered surface with tunable surface-water interactions. We combine all-atom molecular dynamics simulations with a mean field model of interfacial hydrogen bonding to analyze the effect of surface-water interactions on the structural and energetic properties of the liquid water interface. We find that the molecular structure of water at a weakly interacting (i.e., hydrophobic) surface is resistant to change unless the strength of surface-water interactions is above a certain threshold. We find that below this threshold water's interfacial structure is homogeneous and insensitive to the details of the disordered surface, however, above this threshold water's interfacial structure is heterogeneous. Despite this heterogeneity, we demonstrate that the equilibrium distribution of molecular orientations can be used to quantify the energetic component of the surface-water interactions that contribute specifically to modifying the interfacial hydrogen bonding network. We identify this specific energetic component as a new measure of hydrophilicity, which we refer to as the intrinsic hydropathy.

Characterizing Molecular Structure of Water Adsorbed by Cellulose Nanofiber Film Using in situ Micro-FTIR Spectroscopy

In situ micro-Fourier transform infrared (FTIR) spectra of a typical cellulose nanofiber (CNF) film (i.e., CNF with cellulose I structure) were collected within the full relative humidity (RH) range from 0% to 90%. Red shifts of two peaks at 1036 and 1204 cm−1 and the variation of different spectra indicated the chemical adsorption sites for adsorbed water. From component band analysis of the spectral range of 2900–3700 cm−1, three component peaks at 3293, 3397, and 3543 cm−1 were due to strongly, moderately, and weakly hydrogen-bonded water. The signatures of these three types of hydrogen-bonded water were then observed to rise with an increase in RH. Based on growth regularities of these three types of hydrogen-bonded water, the water adsorption process of CNF film was divided into three stages; most of the water absorbed in these three stages was demonstrated to be CNF⋅⋅⋅HOH⋅⋅⋅CNF, WATER⋅⋅⋅⋅HOH⋅⋅⋅⋅WATER, and five-molecule tetrahedral structure, respectively.

Charge asymmetry at aqueous hydrophobic interfaces and hydration shells.

Guilty as charged: Water is often modeled as a dielectric continuum, but the molecular structure of water is asymmetric. Two ions that have a virtually identical size, shape, and structure, but an opposite charge sign have been investigated to see whether charge makes a fundamental difference to water structuring. The spectroscopic data for the hydration and interface structures are found to be remarkably different for opposite charges.

MOLECULAR MECHANICS OF WATER AND ITS ROLE IN INCREASE OF VIABILITY OF BIOSYSTEMS (STATE-OF-THE-ART REVIEW)

In work modern data on molecular structure of water in the form of the state-of-the-art review are considered. The irreplaceable role of water in activity processes is shown. Ways of effective use of active forms of water in technologies are defined.

Water Ordering at Membrane Interfaces Controls Fusion Dynamics

Membrane interfaces are critical to many cellular functions, yet the vast array of molecular components involved make the fundamental physics of interaction difficult to define. Water has been shown to play an important role in the dynamics of small biological systems, for example when trapped in hydrophobic regions, but the molecular details of water have generally been thought dispensable when considering large membrane interfaces. Nevertheless, spectroscopic data indicate that water has distinct, ordered behavior near membrane surfaces. While coarse-grained simulations have achieved success recently in aiding understanding the dynamics of membrane assemblies, it is natural to ask, does the missing chemical nature of water play an important role? We have therefore performed atomic-resolution simulations of vesicle fusion to understand the role of chemical detail, particularly the molecular structure of water, in membrane fusion and at membrane interfaces more generally. These membrane interfaces present a form of hydrophilic confinement, yielding surprising, non-bulk-like water behavior.

Magnetization mechanism of magnetized water

The physical properties of three different kinds of water under the action of an electromagnetic field and stirring are studied. The result shows that the surface tension coefficient, the viscosity and the density of water significantly change with magnetic induction intensity and magnetization time. This experimental law has also been reported in many other papers, but has not yet been explained. In the present paper, according to the molecular structure of water and characteristics of hydrogen bond, we further study the mechanism of magnetized water with the theories of thermology, electromagnetism and structural chemistry, and also investigate more extreme phenomena about surface tension coefficient, viscosity and density of magnetized water. It is found that the breaking of a large number of hydrogen bonds is due to the fact ther electrons states are affected by magnetic field or perturbation, and thus the interaction between electrons is influenced when the water solution is magnetized in a field of 200 mT above. As the formation conditions of hydrogen bond are easily satisfied, the breaking and the forming of the hydrogen bond of the liquid water coexiste at a certain temperature, and their occurence probabilities are alternated in magnitude in the magnetization process, resulting in more extreme phenomena. The change extent of physical quantity with random fluctuation depends on the strong or weak extent of the breaking and the forming of hydrogen bond.

Investigation of changes in properties of water under the action of a magnetic field

The properties of water and their changes under the action of a magnetic field were gathered by the spectrum techniques of infrared, Raman, visible, ultraviolet and X-ray lights, which may give an insight into molecular and atomic structures of water. It was found that some properties of water were changed, and a lot of new and strange phenomena were discovered after magnetization. Magnetized water really has magnetism, which has been verified by a peak shift of X-ray diffraction of magnetized water + Fe3O4 hybrid relative to that of pure water + Fe3O4 hybrid, that is a saturation and memory effect. The properties of infrared and ultraviolet absorptions, Raman scattering and X-ray diffraction of magnetized water were greatly changed relative to those of pure water; their strengths of peaks were all increased, the frequencies of some peaks did also shift, and some new peaks, for example, at 5198, 8050 and 9340 cm−1, occurred at 25°C after water was magnetized. In the meanwhile, the magnetized effects of water are related to the magnetized time, the intensity of an externally applied magnetic field, and the temperature of water, but they are not a linear relationship. The study also showed a lot of new and unusual properties of magnetized water, for example, the six peaks in 3000–3800 cm−1 in infrared absorption, the exponential increase of ultraviolet absorption of wave with the decreasing wavelength of light of 200–300 nm, the frequency-shifts of peaks, a strange irreversible effect in the increasing and decreasing processes, as well as a stronger peak of absorption occurring at 50°C, 70°C and 80°C, the existence of many models of motion from 85°C to 95°C in 8000–10000 cm−1, and so on. These results show that the molecular structure of water is very complicated, which needs further study. Furthermore, the macroscopic feature of mechanics, for instance, surface tension force of magnetized water, was also measured. Experiments discovered that the size in contact angles of magnetized water on the surface of hydrophobic materials decreases, thus the surface tension force of magnetized water decreases relative to that of pure water. It is seen from the above results that the clustering structure of hydrogen-bonded chains and polarization effects of water molecules are enhanced after magnetization. These results are helpful in revealing the mechanism of magnetization of water.

Variations of optic properties of water under action of static magnetic field

Effects of static magnetic field on optic properties of water are investigated by infrared spectroscopy, ultraviolet spectroscopy and X-ray diffraction, respectively. The ultraviolet spectroscopy experiments show the changes of properties of water under action of static magnetic field, in the region of 191 to 400 nm. The infrared experiment shows that the water exposed in a magnetic field had saturation and memory effects. The magnetized effects increased with increasing exposed time, but were weakened with increasing of time when the magnetic field was removed. In the X-ray experiment, the strength of diffraction increased also, after the water was exposed in magnetic field. Meanwhile, the shift of peak and increase of strength of X-ray diffraction of magnetized water added with nanoFe3O4 occurred as compared with that of pure water added with nano Fe3O4. This result suggests that the magnetized water has certain magnetism. Finally, these phenomena are simply explained by the molecular structure of water and the theory of magnetization of water.

The Effect of MRET Polymer Compound on SAR Values of RF Phones

This article is related to the proposed hypothesis and experimental data regarding the ability of defined polar polymer compound (MRETpolymer) applied to RF phones to increase the dielectric permittivity of water based solutions and to reduce the SAR (Specific Absorption Rate) values inside the “phantom head” filled with the jelly simulating muscle and brain tissues. Due to the high organizational state of fractal structures of MRET polymer compounds and the phenomenon of piezoelectricity, this polymer generates specific subtle, low frequency, non-coherent electromagnetic oscillations (optimal random field) that can affect the hydrogen lattice of the molecular structure of water and subsequently modify the electrodynamic properties of water. The increase of dielectric permittivity of water finally leads to the reduction of the absorption rate of the electromagnetic field by living tissue. The reduction of SAR values is confirmed by the research conducted in June-July of 2006 at RF Exposure Laboratory in Escondido, California. This test also confirmed that the application of MRET polymer to RF phones does not significantly affect the air measurements of RF phone signals, and subsequently does not lead to any significant distortion of transmitted RF signals.

The effect of water structure and surface charge correlations on the hydration force acting between model hydrophilic surfaces

We performed molecular dynamics simulations to study the interactions between model hydrophilic plates. Our plates were made of a layer of carbon atoms distributed on a hexagonal lattice. Although neutral, the plates carry an equal amount of positive and negative charges to represent physical dipoles. Using thermodynamic perturbation theory we calculated the potential of mean force (PMF) acting between the plates as a function of the distance between these plates. We also studied the effect of charge correlation on the PMF. We calculated the contribution of the solvent water into the PMF and compared this contribution with the predictions of continuum theory. The orientational structure of water between the plates was investigated to understand the effect of molecular structure of water on the properties of the PMF.

Points of View: On the Implications of Neuroscience Research for Science Teaching and Learning: Are There Any?

What, if anything, do teachers need to know about how the brain works to improve teaching and learning? After all, your plumber needs to know how to stop leaks—not the molecular structure of water. And we can learn how to use a computer without knowing how a computer chip works. Likewise, teachers need to know how to help students develop intellectually and learn—not necessarily how their brains work. Nevertheless, it is important for teachers to understand that what is being discovered about how brains work supports constructivist learning theory (Alexander and Murphy, 1999 ), which in turn supports inquiry-based teaching (American Association for the Advancement of Science, 1989 ; National Research Council, 1996 , 2001 ; National Science Foundation, 1996 ). The goal of the present article is to explicate why this is so. Let's start with some basics.

Molecular Structure of Water at Interfaces: Wetting at the Nanometer Scale

Molecular Structure of Water at Interfaces: Wetting at the Nanometer Scale

Mid-Infrared Fiber-Optic Attenuated Total Reflection Spectroscopy of the Solid—Liquid Phase Transition of Water

Measurements of mid-infrared (MIR) absorption spectra of water and heavy water were carried out by fiber-optic evanescent wave spectroscopy, using silver halide (AgClBr) infrared fibers. Such measurements were performed for the first time on one sample, during the solid-liquid phase transition. From the variation of the spectra with temperature we found a new isosbestic point (at 3280 cm(-1) for H(2)O or at 2475 cm(-1) for D(2)O) and we identified five components of the O-H (O-D) stretch band. These phenomena have provided new information about the molecular structure of water.