The present article discloses a new advanced oxidation process (AOP) to control organic dye pollutants in running wastewater by H₂O₂/MnO₄^-1 [1]. The AOP is claimed as a Magneton reaction because of the presence of three oxidizing species, namely, permanganate, nascent oxygen and Urea - H₂O₂ complex. The new AOP (Magneton reaction) was found to be more effective and eco-friendly, with less beneficial sludge and filtrate. The experiment was conducted in a room with all dye additives, including urea, used in textile dye fabrication. H₂O₂ employed for the conversion of urea (the main additive of dye fixing) into eco-friendly Urea - H₂O₂ complex proves to be the best urea hazardous controller in dye wastewater with the degradation of dye; as the lowest chemical oxygen demand (COD) was recorded with no sludge. Oxidation kinetics is monitored at several parameters, keeping all constant and one varied. The most significant advantage of this advanced oxidation process (AOP) is its optimal performance when potassium permanganate (KMnO₄) is added at various pH levels in the last enduring H₂O₂ in this innovation with urea, and KMnO₄ (5e^-) can synergistically act better with the traditional Fenton process to accomplish the resourceful speedy and septicity free degradation method. This synergistic action achieves rapid and sterile degradation, effectively reducing both the biological oxygen demand (BOD) and chemical oxygen demand (COD) of dye wastewater. Additionally, filtrate and sludge produced were found to be eco-friendly, and neutral pH supports the regular growth of plants and fish.

Equilibrium constants are essential for understanding and predicting the behavior of chemical systems across various scientific disciplines [1]. Traditionally, these constants are computed via nonlinear regression of reaction isotherms, which show the dependence of the unreacted fraction of one reactant on the total concentration of another reactant [2]. However, while these equilibrium constants can be precise (with small random errors), they may also be grossly inaccurate (with large systematic errors), leading to potential misinterpretations and loss of R&D effectiveness in various areas including development of drugs and diagnostics [3, 4]. Although some statistical methods exist for assessing the accuracy of nonlinear regression [5, 6], their limited practicality for molecular scientists has resulted in their neglect by this research community. The objective of this work is to develop a practical method for quantitatively assessing the accuracy of equilibrium constants, which could be easily understood and immediately adopted by researchers routinely determining these constants. Our approach integrates error-propagation and regression-stability analyses to establish the accuracy confidence interval (ACI) — a range within which the true value of the computed parameter lies with a defined probability. In a proof-of-principle study, we applied this approach to develop a workflow for determining the ACI of the equilibrium dissociation constant of affinity complexes from a single binding isotherm. We clearly explained how the input parameters for this workflow can be determined, and finally, we have implemented this workflow in a user-friendly web application (https://aci.sci.yorku.ca) to facilitate its immediate adoption by molecular scientists, regardless of their mathematical and computer proficiency. We further conducted three case studies exemplifying the use of the ACI in the context of simultaneous assessment of precision and accuracy of determined K_d values. By understanding the ACI of equilibrium constants and other parameters computed through nonlinear regression, researchers can avoid misconceptions that arise from relying solely on precision.

The inclusion of small guest molecules into porous crystalline materials promises several exciting innovations in a wide range of areas, including separation and storage of gases or vapors, chemical sensing, and catalysis. Using now well-established principles of crystal engineering we can aspire to design porous materials with tailored structural and physical properties. However, there is still much need to develop new approaches to understanding the sometimes-complicated relationships between molecular-level structure and physico-chemical properties. In this regard, devising a range of complementary experiments to characI{Sterize materials under controlled environments such as gas pressure can be particularly challenging. This presentation will describe the development and application of a suite of new approaches to structural analysis by means of in situ X-ray diffraction,¹ complemented by physico-chemical characterization using a combination of gas sorption analysis and a unique system for pressure-gradient differential scanning calorimetry.^2,3 A number of examples from the recent literature will be presented.

The AISI 420A (SUS420J2) stainless steel is commonly subjected to quenching and tempering heat treatments when intended for various high-value applications. However, the proper selection of the austenitizing temperature, a step preceding the fast cooling in quenching, remains challenging. Numerous reports in the literature, as well as in industry, make it clear that slight alterations in this parameter strongly modify the mechanical properties of tempered products, even when using the same cooling rate. In this context, the present study aimed to evaluate the effect of the austenitizing temperature on the carbide dissolution and the martensitic transformation in this steel. For this purpose, resources such as computer thermodynamic simulation and dilatometry were used concomitantly with structural characterization techniques. It was concluded that with the increase in temperature in association with the continuous carbide dissolution, there was a significant austenite enrichment in C and Cr, which strongly contributed to the decrease in martensitic transformation critical temperatures. In this scenario, the increase in austenitizing temperature led to a significant hardening of the martensitic microstructure, reaching up to a 59% increase in Vickers hardness with a 275°C increase in this heat treatment parameter.

In R-Ni-In system for R=Tb-Tm, the compounds with the stoichiometry near to 2:2:1 crystallize in two different crystal structures:

1. tetragonal one of the Mo₂BFe₂-type (space group P4/mbm for nonstoichiometric   composition R₂Ni_1.78In and
2. an orthorhombic one of the Mn₂AlBe₂-type (space group Cmmm) for stoichiometric R₂Ni₂In.

The both structures consists of the different types of atomic planes perpendicular to the c-axis. One containing only the rare earth atoms and other composed by the Ni and In atoms. The rare earth atoms are located at C₂ point symmetry positions, which have different orientation in the two structures. The C₂ axes in the tetragonal structure are perpendicular to each other, while in orthorhombic one are parallel to each other.

Magnetic and neutron diffraction data indicate that these compounds are antiferromagnet with the different magnetic structures. The  dependence of the Néel temperature on the de Gennes function is fulfilled for nonstoichiometric and not fulfilled for stoichiometric one. The magnetic moments are localized only on the R elements. For nonstoichiometric compounds the magnetic orders are described by the propagation vector k=[k_x,k_x,1/2] for k_x equal ¼ for Tb, Er and Tm and 0.3074 for R=Ho [1]. For stoichiometric magnetic order is described by k=[1/2,1//2,1/2] for R=Tb [2], k=[1/2,0,1/2] for R=[Er and Tm [3] and k=[0.24,1,0.52] for R=Ho [2].  Direction of the magnetic moments are parallel to the c-axis for R=Tb and Ho in both systems and lie in ab plane in nonstoichiometric one and is parallel to the b-axis for stoichiometric one for R=Er and Tm. The change of the direction of the magnetic moments are connected with the change of the sign of the Stevens operator α_J from negative For R=Tb and Ho to positive for Er and Tm. Those confirm influence of the crystal electric field (CEF) in stabilizing of the magnetic structure. In both systems the antiferromagnetic coupling along the short c-axis is observed.

The difference in the magnetic structures observed in (001) plane results from the difference in the distribution in plane the two structural elements: square TbIn ( CsCl- type) and triangle TbNi₂ (AlB₂- type).

For R₂Ni_1.78In the distribution of these elements form the chain along the [110] direction, while for R₂Ni₂In form chain along a-axis and alternating chain from triangles and squares  along b- axis. Competition of two interactions: RKKY and crystal electric field (CEF) lead to complicated magnetic structures [4].

The current period is the era of Nanoscience (Nanomaterial and Nanotechnology), where revolutions in practically all subjects of Science and Technologies relax life that reflects an extensive investigation area which encompasses Nanodevices, their unique structures, and systems with innovative possessions and novel roles linked to the prearrangement of their atoms or molecules on the 1–100 nm scale. To understand the function and activity of NPs, it is essential to expose how NPs work in almost all fields of Science and Technology, such as engineering, materials and pharmaceutical sciences, physics, chemistry, biology, and computer science. The activity or action of NPs at the microsize level, including atoms, molecules, tubes or fiber based to inhabit the electronic system, move around in orbit; this orbit may be considered a surface for the electron where the electron interacts as energy to the surrounding molecules and determine the effectiveness of the Nanoparticle. The activity of NPs may be linked with the dual nature of the particle, where size (matter) and energy are adequate. The high activity of the small size of the NPs is based on energy, which in turn is related to the surface electron as NP showed an increased surface-to-volume ratio that must be intact with outer orbit. This report demonstrates the actions of NPs in the advancement of key ethics of Nanoscience and technology in the contemporary timeline period of findings and indicators related to every field of Science.

Metallic glasses (MGs) have attracted significant interest in materials science and engineering field due to their excellent mechanical properties such as high strength, elastic modulus and hardness due to their random atomic configuration. After 1990s, numerous MGs with high glass-forming ability have been developed, which enable us to them with a bulky shape and to be applied as many kinds of mechanical parts. However, a brittle nature in bulk metallic glass (BMG) has been recognized, which appears obviously by structural relaxation through low temperature annealing and/or mechanical processing. The authors have been studying a novel method of relaxation controlling, that is, a recovery of a less relaxed state (so-called as rejuvenation), using a conventional annealing treatment [1-3]. Recently, we have succeeded to control the relaxation state preciously through a rejuvenation process, which leads to improve mechanical ductility [4,5]. In this presentation, the recent results on controlling a relaxation state and an excellent ductility in Zr-based BMGs will be reported. Our results provide insights for the effect of relaxation state and bring a novel evolution in BMG and a beneficial progress for their application.

If we use lithium batteries, non-stoichiometry of bonding lithium is clearly evident ((inclusion, or intercalation). Single crystals of silicon, the basis of modern electronics, receive their desired characteristics after successful doping by respective additives, again in non-stoichiometric proportions. Zeolites are the next example and the ‘organic’ option is among the precious, in terms of possible applications, materials known in the chemical literature since 1970ths  

Porous molecules are not a rarity, biological chemistry may serve as the valuable source of this sort of matter, like starch component, amylose, and the products of its enzymatic degradation – cyclodextrins. And in recent decades numerous synthetic molecules possessing internal pores have been reported: calixarenes, cucurbiturils, cavitands, crowns, to mention just a few examples.

The paper will concentrate on physico-chemical characteristic of porous materials, including flexibility of their crystal structures which allows ‘engineering’ of sorption/desorption procedures aimed at optimization of solid materials towards a given practical use. Structural and thermochemical experimental data will be discussed jointly with the examples of practical application: separation of organic mixtures in extraction and chromatographic systems, storage of selected species and stabilization of unstable or reactive species.

The illustration will be selected from two major classes of porous materials: solvates of coordination compounds in the form of inclusion compounds and selected molecular hosts (cyclodextrins) presenting infinite number of possible chemical modifications thus enabling design and control of structure/properties relationships.

Studies of fine structural effects accompanying sorption/desorption processes will be discussed from the above mentioned point of view and as aimed at engineering of materials of desired properties.

Supramolecular hydrates will be mentioned as a special class of porous materials.

Titanium is not rare, being the ninth most abundant chemical element in the earth's crust, behind metals such as aluminum, iron and magnesium [1]. Nickel and titanium alloys (Ni-Ti) are part of a group of metallic alloys whose main feature is the shape memory effect (EMF), known as shape memory alloys (SLM), or smart alloys. This alloy was characterized by having excellent electrical and mechanical properties, high resistance to corrosion and fatigue, with values equal to or greater than those of stainless steel ABNT 316L and titanium alloy ASTM F 136 [2]. The intermetallic formed are very difficult. to be removed by subsequent heat treatments, being thermodynamically more stable than Ni-Ti. The emergence of these intermediate phases is related to the manufacturing process of the alloy and the subsequent thermal or thermomechanical treatments [3]. Biocompatibility is understood as the affinity that must exist between a certain material and the biological environment in which it needs to remain. The material implanted in the body may or may not produce reactions [4]. Compared to conventional metallurgy, the Powder Metallurgy technique has become competitive both for technological and economic reasons: in the production of large quantities of parts, in complex shapes or with base material with a high melting point. It is a technique in constant evolution, with the development of new alloys [5]. After obtaining the metallic powders, the compaction step takes place, called Cold Pressing, which occurs at room temperature. In this process, the powder is placed in die cavities mounted on compression presses, being compressed to determined pressures, according to the type of powder used and the final characteristics desired in the sintered products [6].

This is quite a paradox that more than a century after introduction of the spherical Independent Atom Model (IAM, 1914 [1]), 99.7% of all ca. 1.5mln known crystal structures have still been refined using IAM which suffers from severe methodological deficiencies. Far better results can be obtained when new approaches of Quantum Crystallography(QCr) utilising aspherical atomic scattering factors are applied. In short, QCr is crystallography beyond IAM. 

In this contribution, I will present details of aspherical Hansen-Coppens [2] pseudoatom refinement of electron density and the main ideas of Hirshfeld Atom refinement.  My lecture will be complemented by several  examples of our  QCr [3-9] studies including: (1) multipole refinement  of electron density in crystals of minerals including minerals under pressure, (2) Hirshfeld Atom Refinement (HAR) of ice structures against X-ray, electron diffraction and neutron diffraction data, (3) HAR refinement of H-atom positions in small molecule organic compounds and hydrides, and, if I still have some time, I will present: (4) Experimental HAR studies of relativistic effects and electron correlation in gold derivatives. 

A century after the Braggs, it is possible to obtain H-atom positions from X-ray diffraction studies which are equally reliable as those from neutron diffraction. It is also possible to get reliable positions of H-atoms in the closest neighborhood  of very heavy atoms, to study tiny redistribution of electron density in minerals under pressure,  or to estimate consequences of relativistic effects using X-ray diffraction data. So users of X-ray crystallography can do far better than just routinely refining poor IAM model against  precise, accurate and very often very dear  diffractometer/synchrotron/ XFEL X-ray data. QCr approaches can also improve quality of macromolecular studies, powder -S-ray diffraction results, PDF, XANES, EXAFS, CryoEM, electron diffraction etc.  In consequence, one can improve scientific results and stimulate progress in all fields of science/technology/medicine which utilize structural and electronic results.

There is a full consensus that structure of nano-crystals differs from bulk crystals because the atoms on the surface have fewer bonds than in the volume and, consequently, the interatomic bond lengths on the surface are different from those inside the grain. Despite this common knowledge when it comes to characterize experimentally real nanomaterials it is common to make "tacit assumption" of a periodic atomic network representing the structure of a single nanocrystal ignoring lack of information about its actual structure and poor knowledge of tools which may serve for identification of their internal atomic structure.

Practical application of any material is not determined by in-depth knowledge of its atomic structure. However, it is certain that the lack of this knowledge is a significant limitation in predicting and exploiting the properties of nano-materials that may come from their unique but not well recognized atomic structure.  To open new perspectives for exploring unique nano-properties one needs to create novel tools serving specifically structural studies of nanomaterials: identification of their shape, determination of surface strains, and learning about their internal atomic structure.  Therefore it is worth considering creation of a sub-branch of crystallography dedicated specifically to structural studies of nanomaterials and to name it nano-crystallography.

A review of various crystallographic methods and programs existing for reciprocal and real space analysis of diffraction data to study the atomic structure of nanocrystals will be presented with a focus on accuracy and resolution of diffraction measurements and limitations of numerical methods used to elaborate the experimental diffraction data [1]. 

Application of DFT and molecular dynamics simulations which were used to model the real structure of nanocrystals, to conduct virtual diffraction experiments, and identify the shape and surface structure of a few nm size grains of CdSe, diamond, and SiC [2-4] will be discussed.  Preliminary results of application of Machine Learning to identify the shape and surface structure of nanograins will be presented.

The electrodeposition of Zn-Ni is classified by Brenner [1], as anomalous codeposition, because zinc, the less noble metal, is preferentially deposited to nickel the more noble metal. The inhibition of H⁺ reduction occurs with increasing Zn ions concentration in solution [2]. Anomalous codeposition is favored in chloride medium and inhibited in boric acid [3].

The reaction kinetic of Zn-Ni codéposition was investigated in acid solutions. The effects of solution composition and pH were analyzed. The inhibition of H+ reduction occurs with increasing Zn ions concentration in solution. Increasing pH values causes Zn deposition during Ni-Zn codeposition. Anomalous codeposition is favored in chloride medium and inhibited in boric acid. When alloy deposition becomes the main process, the interfacial pH is governed by the individual metal deposition that controls the kinetic behavior. The interfacial pH increases during separate Ni deposition, meaning that it occurs with simultaneous consumption of H+. Anomalous codeposition process is not due to a saturation of species at the electrode surface.

The interest of the present work is focused in the study of the simultaneous electrodeposition of Ni and Zn. In the first part we studied the effect of the composition of the solution on the composition of the electrodeposited alloys. The second part is focused on the effect of boric acid on the codeposition of nickel and zinc.

The detection of carbon monoxide (CO) gas is of significant importance in various industrial and environmental contexts due to its toxicity and prevalence. Zinc oxide (ZnO) has emerged as a promising material for gas sensing applications, particularly due to its unique electronic properties and surface reactivity. However, the performance of ZnO-based sensors is highly dependent on the nature of its surface, especially in the presence of defects, which can significantly alter the material's gas-sensing capabilities. This study employs Density Functional Theory (DFT) to systematically investigate the influence of various types of surface defects in ZnO on its interaction with CO molecules. By understanding the role of these defects, we aim to elucidate the mechanisms that govern the sensitivity and selectivity of ZnO-based sensors toward CO gas.

This study investigates the crystal lattice parameters and adsorption characteristics of carbon monoxide (CO) on a zinc oxide (ZnO) (100) surface using density functional theory (DFT) calculations. The ZnO (100) surface's structural parameters were evaluated, revealing lattice constants of a = 3.263 Å and c = 5.235 Å, with a volume of 48.30 ų, slightly deviating from Mohamed Achehboune et al. (2022) values. The adsorption energy for CO on the ZnO surface was -0.84 eV, indicating a favorable interaction [1]. The bond length between carbon (C) and zinc (Zn) increased from 2.02 Å to 2.1434 Å, while the bond length between oxygen (O) in CO and carbon decreased from 1.3 Å to 1.14 Å, with a bond order of one post-relaxation.

The study's findings align with experimental results by Quanzi Yuan et al. (2009), especially regarding bond length, angle adjustments, and the band gap energy increase upon CO adsorption [2]. The band gap modification was quantified using the sensitivity factor S = 10.18. This work provides critical insights into the adsorption mechanism of CO on ZnO surfaces, impacting the design and optimization of ZnO-based gas sensors. The analysis of adsorption energy, bond length alterations, and structural parameters offers a comprehensive understanding of interaction dynamics at the molecular level, crucial for advancing sensor technology in monitoring air quality and detecting hazardous gases.

This research has been funded by the Science Committee of the Ministry of Science and Higher Education of the Republic of Kazakhstan (Grant No. AP22785922).