Water Structure Research Articles

Fast Water Desalination with a Graphene-MoS2 Nanoporous Heterostructure.

Energy-efficient water desalination is the key to tackle the challenges with drought and water scarcity that affect 1.2 billion people. The material and type of membrane in reverse osmosis water desalination are the key factors in their efficiency. In this work, we explored the potential of a graphene-MoS2 heterostructure membrane for water desalination, focusing on bilayer membranes and their advantages over monolayer counterparts. Through extensive molecular dynamics simulation and statistical analysis, the bilayer MoS2-graphene was investigated and compared to the monolayer of graphene and MoS2. By optimizing the heterostructure membrane, improved water flux was achieved while maintaining a high ion rejection rate. Furthermore, the study delves into the physical mechanisms underlying the superior performance of heterostructure nanopores, comparing them with circular bilayer and monolayer pores. Factors investigated include water structure, hydration shell near the membrane surface, water density, energy barrier using the potential of mean force, and porosity within the nanopore. Our findings contribute to the understanding of heterostructure membranes and their potential in enhancing the water desalination efficiency, providing valuable insights for future membrane design and optimization.

Feasibility of Using Green Laser for Underwater Infrastructure Monitoring: Case Studies in South Florida

Scour around bridges present a severe threat to the stability of railroad and highway bridges. Scour needs to be monitored to prevent the bridges from becoming damaged. This research studies the feasibility of using green laser for monitoring the scour around candidate railroad and highway bridges. The laboratory experiments that provided the basis for using green laser for underwater mapping are also discussed. The results of the laboratory and field experiments demonstrate the feasibility of using green laser for underwater infrastructure monitoring with limitations on the turbidity of water that affects the penetrability of the laser. This method can be used for scour monitoring around offshore structures in shallow water as well as corrosion monitoring of bridges.

Using Methods to Assess the Structure of Water and Water-Containing Systems to Improve the Properties of Living and Non-Living Systems

This paper explores how water and water-based systems change their structure under different conditions, such as pH, temperature, and electric fields. These changes affect the properties and performance of living and non-living systems that use water or water-based systems in various technologies. We can use pH, temperature, and electric fields to measure and control the structural changes in water and water-based systems and improve the outcomes of different technologies in biology and medicine. More research is needed to understand how various factors influence the structure of water and water-based systems and how this affects living and non-living systems.

Corrosion and Biofouling Behaviors of Self‐Organized Structures on Steel Surface Fabricated by Femtosecond Laser

Self‐organized ripple and pillar structures are fabricated on steel surface using femtosecond laser. Their wettability is investigated in terms of static contact angle, roughness, and chemical bonds. The pillar structure is treated in low surface energy solution to further improve its hydrophobicity. The corrosion and biofouling behaviors of the structures in sea water are investigated by electrochemical and chlorella immersion experiments, respectively. The results show that the ripple structure is hydrophilic with a static contact angle similar to the original surface, while the pillar structure is highly hydrophobic since it has higher roughness and amount of non polar chemical bonds. The pillar structure is further transferred to superhydrophobic through the low surface energy treatment. The improved hydrophobicity facilitates a better anti‐corrosion and anti‐biofouling behavior, and the superhydrophobic pillar structure exhibits the best performance due to its strongest ability to repel water and chlorella adhesion.

Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations.

The behavior of water molecules around organic molecules has attracted considerable attention as a crucial factor influencing the properties and functions of soft matter and biomolecules. Recently, it has been suggested that the change in protein stability upon the addition of small organic molecules (osmolytes) is dominated by the change in the water dynamics caused by the osmolyte, where the dynamics of not only the directly interacting water molecules but also the long-range hydration layer affect the protein stability. However, the relation between the long-range structure of hydration water in various solutions and the water dynamics remains unclear at the molecular level. We performed density-functional tight-binding molecular dynamics simulations to elucidate the varying rotational dynamics of water molecules in 15 osmolyte solutions. A positive correlation was observed between the rotational relaxation time and our proposed normalized parameter obtained by dividing the number of hydrogen bonds between water molecules by the number of nearest-neighbor water molecules. For the 15 osmolyte solutions, an increase or a decrease in the value of the normalized parameter for the second hydration shell tended to result in water molecules with slow and fast rotational dynamics, respectively, thus illustrating the importance of the second hydration shell for the rotational dynamics of water molecules. Our simulation results are anticipated to advance the current understanding of water dynamics around organic molecules and the long-range structure of water molecules.

Thermal transport of confined water molecules in quasi-one-dimensional nanotubes

Dimensions and molecular structures play pivotal roles in the principle of heat conduction. The dimensional characteristics of a solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations on heat transfer remains inadequately understood. Here, we perform quasi-one-dimensional non-equilibrium molecular dynamics simulations to calculate the thermal conductivity of water molecules confined in carbon nanotubes. The structure of water molecules is determined depending on the nanotube radius, forming a single-file, a single-layer, and a double-layer structure, corresponding to an increasing radius order. We reveal that the thermal conductivity of liquid water has a sublinear dependency on nanotube length exclusively when water molecules form a single file. A stronger confinement leads to behavioral and structural characteristics closely resembling a one-dimensional nature. Moreover, single-layer-structured water molecules exhibit enhanced thermal conductivity. We elucidate that this is due to the increase in the local water density and the absence of transitions to another layer, which typically occurs in systems with double-layer water structures within relatively large radius nanotubes.

Probing Isolated Water Molecules in Aqueous Acetonitrile Solutions Using Oxygen K-Edge X-ray Absorption Spectroscopy.

Oxygen K-edge X-ray absorption spectroscopy (XAS) of an aqueous acetonitrile solution exhibited a sharp peak at approximately 537 eV, which was similar to that of water vapor and was not observed in liquid water. The inner-shell spectra of isolated water molecules and water clusters of different sizes surrounded by acetonitrile molecules were obtained by extracting these water structures from the liquid structures of aqueous acetonitrile solutions, as calculated using molecular dynamics simulations. The sharp peak profiles of the O K-edge XAS spectra were derived not from water clusters but from isolated water molecules surrounded by acetonitrile molecules. The present study proposes that isolated water molecules are easily formed in aqueous acetonitrile solutions and that the electronic structures of the isolated water molecules can be analyzed using O K-edge XAS spectra, which separates the contributions of small water clusters.

Piezocatalytic Performances of Conjugated Microporous Polymers with Donor–Acceptor Structures for Overall Water Splitting

Piezocatalytic Performances of Conjugated Microporous Polymers with Donor–Acceptor Structures for Overall Water Splitting

Anthropogenic soil as an environmental material, as exemplified with improved growth of rice seedlings

Herein, the feasibility of artificial black soil (ABS) derived from hydrothermal humification-hydrothermal carbonization (HTH-HTC) for restructuration of weak soil was verified. This study breaks through the long history of soil formation and evolution, and obtains reconstructed anthropogenic soil (AS) system which only takes one month, for the further application of rice seedlings. HTH-HTC derived by-products are slightly acidic, which facilitates the effective nutrient uptake and prevention of wilt diseases for acid-loving rice seedlings. AS mainly consists of the inherent components retained from weak soil such as SiO2 and minerals, and exogenous components such as artificial humic substances and hydrochar, as introduced by hydrothermal humification processes. Results exhibit that AS has high contents of ammonium nitrogen, organic matter, organic carbon, and abundant porous structure for nutrient transport and water holding, especially, the community diversity and richness of microbial system gets the expected recovery and new beneficial bacteria (such as Caballeronia calidae) or fungi (such as Humicola) appear. Positive effects of AS on agronomic traits in rice seedlings are quantified. As a general result, this study supports the application of AS in sustainable agriculture, and provides a novel strategy to tackle the already-omnipresent land degradation by anthropogenic misuse and larger scale accidents.

Solvatochromism in Mixtures of Hydrogen Bond Acceptor (HBA) Solvents with Water.

The UV/Vis absorption energies νmax of Reichardt's dye B30 with respect to ET(30) and 4-nitroaniline (NA) are investigated as a function of the solvent composition Nav,z. in co-solvent/water mixtures. Nav,z. is the average molar concentration of the solvent mixture at a given solvent fraction z. The z can be the mole, the volume or the mass fraction. The co-solvents considered were acetonitrile, acetone, tetrahydrofuran, pyridine, piperidine and 2-(diethylamino)-ethanol. Acetone and acetonitrile can be expected to slightly enhance the water structure at low co-solvent concentrations. This interpretation is supported by the analysis of the refractive index as a function of the solvent composition. In general, it can be stated that the structural complexity of the binary solvent mixtures is mainly responsible for the evolution of the absorption energies ET(30) or νmax(NA) as a function of the mixture composition. In particular, the endothermic solvation of NA in co-solvent/water mixtures and its effect on the νmax(NA) is highlighted.

Pre-failure operational anomalies of the Kakhovka Dam revealed by satellite data

On June 6, 2023, the Kakhovka Dam in Ukraine experienced a catastrophic breach that led to the loss of life and substantial economic values. Prior to the breach, the supporting structures downstream of the spillway had shown signs of being compromised. Here, we use multi-source satellite data, meteorological reanalysis, and dam design criteria to document the dam’s pre-failure condition. We find that anomalous operation of the Kakhovka Dam began in November 2022, following the destruction of a bridge segment, which led to persistent overtopping from late April 2023 up to the breach, contributing to the erosion of the spillway foundation. Moreover, our findings also highlight safety and risk-reduction measures pivotal in avoiding such scenarios. To help prevent future disasters, we advocate for greater transparency in the design parameters of key water structures to enable risk management, and conclude that remote sensing technology can help ensuring water infrastructure safety.

On the properties of water in betaine – Based Deep eutectic solvents

Deep eutectic solvents have gained attention as environmentally friendly alternatives in various technological applications. Likewise, it is known the relevant effect of water on the physicochemical properties of Deep Eutectics, especially for hydrophilic ones. In this study, Betaine – based type III Deep Eutectic solvents (with ethylene glycol, fructose, malic acid or citric acid as Hydrogen Bond Donors) are considered and the properties and structuring of water in Deep Eutectic solutions (content lower than 20 %) were investigated considering volumetric properties, optical properties (refraction index), dynamic properties (viscosity, thermal conductivity, and electrical conductivity) as well as relevant characteristics for liquid phase nature such as polarizability and molecular packing. Viscosity measurements demonstrated a wide variation in viscosities, with water content playing a significant role, thus probing how water content largely affect dynamic properties of Deep Eutectics. Additionally, high water content led to improved thermal and electrical conductivity, particularly in mixtures containing citric acid and malic acid as Hydrogen Bond Donors. The polarizability decreased with increasing water content, and packing calculations indicated that the most voluminous molecules occupied interstitial voids. Our findings contribute to the understanding of water in Deep Eutectics solution, aiding their optimization for sustainable applications.

Cholesterol Changes Interfacial Water Alignment in Model Cell Membranes.

The nanoscopic layer of water that directly hydrates biological membranes plays a critical role in maintaining the cell structure, regulating biochemical processes, and managing intermolecular interactions at the membrane interface. Therefore, comprehending the membrane structure, including its hydration, is essential for understanding the chemistry of life. While cholesterol is a fundamental lipid molecule in mammalian cells, influencing both the structure and dynamics of cell membranes, its impact on the structure of interfacial water has remained unknown. We used surface-specific vibrational sum-frequency generation spectroscopy to study the effect of cholesterol on the structure and hydration of monolayers of the lipids 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and egg sphingomyelin (SM). We found that for the unsaturated lipid DOPC, cholesterol intercalates in the membrane without significantly changing the orientation of the lipid tails and the orientation of the water molecules hydrating the headgroups of DOPC. In contrast, for the saturated lipids DPPC and SM, the addition of cholesterol leads to clearly enhanced packing and ordering of the hydrophobic tails. It is also observed that the orientation of the water hydrating the lipid headgroups is enhanced upon the addition of cholesterol. These results are important because the orientation of interfacial water molecules influences the cell membranes' dipole potential and the strength and specificity of interactions between cell membranes and peripheral proteins and other biomolecules. The lipid nature-dependent role of cholesterol in altering the arrangement of interfacial water molecules offers a fresh perspective on domain-selective cellular processes, such as protein binding.

Exploring Subsite Selectivity within Plasmodium vivax N-Myristoyltransferase Using Pyrazole-Derived Inhibitors.

N-myristoyltransferase (NMT) is a promising antimalarial drug target. Despite biochemical similarities between Plasmodium vivax and human NMTs, our recent research demonstrated that high selectivity is achievable. Herein, we report PvNMT-inhibiting compounds aimed at identifying novel mechanisms of selectivity. Various functional groups are appended to a pyrazole moiety in the inhibitor to target a pocket formed beneath the peptide binding cleft. The inhibitor core group polarity, lipophilicity, and size are also varied to probe the water structure near a channel. Selectivity index values range from 0.8 to 125.3. Cocrystal structures of two selective compounds, determined at 1.97 and 2.43 Å, show that extensions bind the targeted pocket but with different stabilities. A bulky naphthalene moiety introduced into the core binds next to instead of displacing protein-bound waters, causing a shift in the inhibitor position and expanding the binding site. Our structure-activity data provide a conceptual foundation for guiding future inhibitor optimizations.

RAINFALL PREDICTION USING MACHINE LEARNING

- India is an agricultural country and its economy is largely based upon crop productivity and rainfall. For analyzing the crop productivity, rainfall prediction is require and necessary to all farmers. Rainfall Prediction is the application of science and technology to predict the state of the atmosphere. It is important to exactly determine the rainfall for effective use of water resources, crop productivity and pre planning of water structures. Using different data mining techniques it can predict rainfall. Data mining techniques are used to estimate the rainfall numerically. This paper focuses some of the popular data mining algorithms for rainfall prediction. Random Forest, K-Nearest Neighbor algorithm, Logistic regression, Decision Tree are some of the algorithms have been used. From that comparison, it can analyze which method gives better accuracy for rainfall prediction. Key Words: Rain fall, Agricultural, Economy , Farmers, Water resources.

Probing the Role of Acid Site Distribution on the Water Structure in Aluminosilicate Zeolites: Insights from Molecular Dynamics

Probing the Role of Acid Site Distribution on the Water Structure in Aluminosilicate Zeolites: Insights from Molecular Dynamics

Structure of Molecular Water and the 3D Pythagoras Theorem

Water ice crystals inherently embed in their shape complex hexagonal structures, emerging mostly due to the O-H bond angle 104.5 degrees being close to the 120 degrees found in hexagons. This article explores the possible integration of water molecules into a recently published mathematical architecture called the Universal Gear model. Already published in a mathematics peer-reviewed journal, the Universal Gear is an orthogonally-intertwined construct of Pythagoras theorem driven planes, that all together provide a perfect balance in terms of the three main equations governing three-dimensional existence: zero net sum of lengths, zero net sum of areas and zero net sum of volumes. Computer-aided Design shows how a group of (simplified and realistic) water molecules successfully integrate into the (regular and irregular) version of the Universal Gear. Interestingly the geometric pattern that emerges from the projected field of water molecules integrated into the Universal Gear is a structure already observed in monuments of ancient civilizations. The ambient conditions, in terms of pressure and temperature, where such a structure could appear is not yet known, requiring further research preferably using computational molecular dynamics.

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

X-ray absorption (XA) spectroscopy is an essential experimental tool to investigate the local structure of liquid water. Interpretation of the experiment poses a significant challenge and requires a quantitative theoretical description. High-quality theoretical XA spectra require reliable molecular dynamics simulations and accurate electronic structure calculations. Here, we present the first successful application of coupled cluster theory to model the XA spectrum of liquid water. We overcome the computational limitations on system size by employing a multilevel coupled cluster framework for large molecular systems. Excellent agreement with the experimental spectrum is achieved by including triple excitations in the wave function and using molecular structures from state-of-the-art path-integral molecular dynamics. We demonstrate that an accurate description of the electronic structure within the first solvation shell is sufficient to successfully model the XA spectrum of liquid water within the multilevel framework. Furthermore, we present a rigorous charge transfer analysis of the XA spectrum, which is reliable due to the accuracy and robustness of the electronic structure methodology. This analysis aligns with previous studies regarding the character of the prominent features of the XA spectrum of liquid water.

Interfacial water on collagen nanoribbons by 3D AFM.

Collagen is the most abundant structural protein in mammals. Type I collagen in its fibril form has a characteristic pattern structure that alternates two regions called gap and overlap. The structure and properties of collagens are highly dependent on the water and mineral content of the environment. Here, we apply 3D AFM to characterize at angstrom-scale resolution the interfacial water structure of collagen nanoribbons. For a neutral tip, the interfacial water structure is characterized by the oscillation of the water particle density distribution with a value of 0.3nm (hydration layers). The interfacial structure does not depend on the collagen region. For a negatively charged tip, the interfacial structure might depend on the collagen region. Hydration layers are observed in overlap regions, while in gap regions, the interfacial solvent structure is dominated by electrostatic interactions. These interactions generate interlayer distances of 0.2nm.

Why does urea not alter the vibrational spectroscopic signatures of water?

Usually, external solutes alter the local structural arrangement of the water hydrogen bond (H-bond) network. However, urea has a negligible effect on the local structure of water, irrespective of its concentration. In this work, we aim to find the microscopic origin of the inertness of urea toward water’s local structure by using theoretical isotope dilute IR spectroscopy. To get a microscopic resolution of different local environments, we investigate frequency distributions, population of structurally different ensembles, H-bond configurations, and H-bond strength. We find that urea has a negligible effect on the vibrational spectroscopic signatures of water. The solvation shell-wise decomposition of frequency distribution further reveals that the urea has almost zero perturbation to the local structure of any of its solvation shells. However, the frequency distribution of waters near the C=O group and NH2 group reveals a non-negligible impact by urea on water. The frequency distribution of the CO-region is red-shifted and narrower than the bulk water response, indicating a stronger H-bond and enhanced structural ordering of the waters in the CO-region; however, an opposite response is observed for the NH-region. The H-bond strength outcome further supplements this finding. We infer that the O-H oscillators in the CO-region and NH-region have non-negligible counteracting perturbation from the urea molecule. Yet, the overall response is free from any such effects. The insignificant populations and counteracting responses of these two ensembles play a major role.