Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO43-). However, there are still open questions about the origin of this specific element and on the transformation which allowed it to be incorporated in biological systems. The most probable source of prebiotic phosphorus is the intense meteoritic bombardment during the Archean era, few million years after the solar system formation, which brought tons of iron-phosphide materials (schreibersite) on the early Earth crust. It was recently demonstrated that by simple wetting/corrosion processes from this material various oxygenated phosphorus compounds are produced. In the present work, the wetting process of schreibersite (Fe2NiP) was studied by computer simulations using density functional theory, with the PBE functional supplemented with dispersive interactions through a posteriori empirical correction. To start disentangling the complexity of the system, only the most stable (110) surface of Fe2NiP was used simulating different water coverages, from which structures, water binding energies and vibrational spectra have been predicted. The computed (ana-)harmonic infrared spectra have been compared with the experimental ones, thus confirming the validity of the adopted methodology and models.

Investigation on Compressibility and Microstructure Evolution of Intact Loess During Wetting Process

Loess is widely deposited in arid and semi-arid areas and is characterized by low dry density, developed pore space, and loose structure, which is not commensurate with that high structural strength and shear strength in the dry state. Many natural phenomena and experimental studies show that intact loess is very sensitive to the change of water content, with slight increases in water content causing a rapid reduction in strength. Abundant information is available in the literature for collapsibility of loess; however, the research on the evolution of loess compressibility during wetting is still minimal, which is very helpful to understand the loess collapsible deformation caused by long-term irrigation. In this paper, the evolution of compressibility of intact loess during wetting are studied by oedometer test, and the microstructure and pore size distribution (PSD) is characterized on intact loess specimens with different water content before and after oedometer tests by scanning electron microscopy (SEM) and mercury intrusion porosimetry (MIP) methods. The results show that the compression index (Cc) and secondary compression index (Cα) of intact loess depend on water content and vertical stress and change abruptly after the vertical stress exceeds the yield stress. The Cα/Cc values of the intact loess are not constant, which increased with the vertical stress to peak and then gradually decreased and tend to 0.025. Both wetting and loading can cause microstructural damage to the intact loess, in which loading leads to the collapse of the overhead structure and transformation from a bimodal PSD into a single PSD, and wetting intensifies the collapse of microstructure to form a compacted interlocking structure and promotes the transformation of medium pores into small pores.

Studies on water transport in quasi two-dimensional porous systems using neutron radiography

The spontaneous wetting and drying of flat porous samples of linen, cotton and synthetic textiles were studied using dynamic neutron radiography (DNR). The progress of the wetting process of the media was delineated from the obtained neutron dynamical radiography images. The results of the investigation reveal a non-classical behaviour of kinetics of wicking of these materials. The character of the wetting kinetics is discussed in terms of the fractal character of the tortuosity of fabric capillaries.

Investigation of the Wetting Process of Glass Fiber with Oligophenylene Sulfide Sulfone

The wettability of reinforcing fillers such as glass and carbon fibers is a significant factor influencing the mechanical properties of the composite. This study focuses on the effect of finishing glass fiber surfaces with different concentrations of oligophenylene sulfide sulfone solution on fiber wettability, which is determined by contact angle and wetting time. The Adam-Schütte method was chosen as a method for determining the contact angle. According to the study results a 1.5% solution of oligophenylene sulfide sulfone in N, N'-dimethylacetamide gives a contact angle of 45°, forming over time a thin film on the fiber surface, which indicates a sufficiently high sizing ability.

Wetting characteristics of polymer adhesives with different chain bending stiffness

Polymer adhesives are widely used in daily applications and in industry owing to their flexibility and overall non-toxicity, particularly in interfacial adhesion. The spreading of polymer adhesives on adherend is one of the essential considerations for the interfacial adhesion of polymer adhesives, which is strongly related to their wetting behaviors. While relationships between polymer microstructure and adhesion have been investigated in previous studies, it remains challenging to unveil the effect of polymer microstructure on wettability. To address this issue, here we utilize coarse-grained molecular dynamics (CGMD) simulations to systematically elucidate how the wettability of a polymer adhesive droplet on a surface depends on bending stiffness. The wetting dynamics and the contact angle are studied to show the evolution of morphology of droplets during the wetting process. The results indicate the wettability is weakened by the increase of bending stiffness of polymer chain. Detailed thermodynamic property analysis is further conducted, revealing that the adhesion between the polymer droplet and substrate deteriorates due to the decline of wettability. Interestingly, we observe such deterioration becomes more significant by both increasing the temperature and decreasing the bending stiffness. Our study sheds light on the dependence of chain bending stiffness and temperature on the wetting behavior of polymer adhesive droplets, and offers insights, which, upon experimental validation can then be used for the design of adhesives or hydrogels.

Method and device for the control of surface properties of porous solids at the boundary of their contact with liquids and gases

The article indicates the relevance of the problem of controlling the surface properties of solids, analyzes the features of interaction between porous solids in direct contact with liquids. The process of adhesive interaction of the system “liquid – porous solid” at the interface of these phases is analyzed and the dependence of the degree of wetting by a liquid of the surface of a solid on the structure of the porous body and the surface properties of the liquid is established. The dependence of the contact angle hysteresis of the solid with liquid on the porosity and roughness of the sample of the controlled body is substantiated. A method of complex express control of the wetting process, which consists in determining the hysteresis of fluid flowing in and out from the surface of a solid body, has been proposed. The method consists in determining the rate of liquid outflow from a tilted sample of a solid. At the same time, the liquid is applied with the same speed to the surface of a porous body sample. The design of device for realization of the method has been developed.

Mathematical Simulation of the Wettability of Al2O3 Substrate through Different Aluminum Alloys

The wetting process of a ceramic substrate (Al2O3) with and without carbon coating by means of aluminum-based alloys has been investigated. A mathematical simulation that predicts wettability in the systems under study is proposed, taking into account the diffusional effects of the used constituents. The prediction of the mathematical simulation is compared with the experimental results obtained for the same systems in question. From the results obtained, it was found that the wettability of a liquid droplet of aluminum and aluminum alloys on an alumina (Al2O3) substrate with and without carbon coating can be well represented by the proposed mathematical diffusion simulation. On the other hand, the control mechanism of the contact angle in relation to the deposition of a thin layer of carbon on the ceramic substrate (Al2O3) and the presence of metals such as La and Y in the aluminum alloy, give way to the formation of Al4C3, La2O3 and Y2O3 and these types of reaction help in the decrease of the contact angle.