Search Results (32)

The Multi-Mode Model (MMM) is a physics-based anomalous transport model integrated into TRANSP for predicting electron and ion thermal transport, electron and impurity particle transport, and toroidal and poloidal momentum transport. While MMM provides valuable predictive capabilities, its computational cost, although manageable for standard simulations, is too high for real-time control applications. MMMnet, a neural network-based surrogate model, is developed to address this challenge by significantly reducing computation time while maintaining high accuracy. Trained on TRANSP simulations of DIII-D discharges, MMMnet incorporates an updated version of MMM (9.0.10) with enhanced physics, including isotopic effects, plasma shaping via effective magnetic shear, unified correlation lengths for ion-scale modes, and a new physics-based model for the electromagnetic electron temperature gradient mode. A key advancement is MMMnet’s ability to predict all six transport coefficients, providing a comprehensive representation of plasma transport dynamics. MMMnet achieves a two-order-of-magnitude speed improvement while maintaining strong correlation with MMM diffusivities, making it well-suited for real-time tokamak control and scenario optimization. Full article

Modeling of impurity diffusion processes in a multiphase randomly inhomogeneous body is performed using the Feynman diagram technique. The impurity diffusion equations are formulated for each of the phases separately. Their random boundaries are subject to non-ideal contact conditions for concentration. The contact mass transfer problem is reduced to a partial differential equation describing diffusion in the body as a whole, which accounts for jump discontinuities in the searched function as well as in its derivative at the stochastic interfaces. The obtained problem is transformed into an integro-differential equation involving a random kernel, whose solution is constructed as a Neumann series. Averaging over the ensemble of phase configurations is performed. The Feynman diagram technique is developed to investigate the processes described by parabolic partial differential equations. The mass operator kernel is constructed as a sum of strongly connected diagrams. An integro-differential Dyson equation is obtained for the concentration field. In the Bourret approximation, the Dyson equation is specified for a multiphase randomly inhomogeneous medium with uniform phase distribution. The problem solution, obtained using Feynman diagrams, is compared with the solutions of diffusion problems for a homogeneous layer, one having the coefficients of the base phase and the other having the characteristics averaged over the body volume. Full article

The full description of the mechanisms for the diffusion of substitutional impurities requires an account of the correlation of the atomic jumps. This study investigated the diffusion of phosphorus (P) and sulfur (S) in the fcc copper (Cu) single crystal using density functional theory (DFT). Vacancy formation energies and impurity–vacancy interactions were calculated, revealing attractive interactions of P and S with the vacancies. The attractive interactions between S and a vacancy were roughly twice as strong as those between P and a vacancy. The 5-frequency—or 5-jump—model was employed to describe the correlation effects during diffusion. The potential energy profiles and activation energies were determined for the different jump paths necessary for the model and to account for all the correlation effects in substitutional impurity diffusion in the single crystal. The results indicated that S diffuses significantly faster than P in Cu, primarily due to lower activation energies for certain jump paths and a more favorable vacancy–impurity interaction. This occurs because when bonding with the crystal, S tends to prefer atomic sites with larger volumes and more asymmetric geometric arrangements when compared to P. This favors the interactions between S and the vacancies, and reduces friction with the matrix during the diffusion of S. The effective diffusion coefficients were calculated and compared with experimental data. The findings provide insights into the diffusion mechanisms of P and S in Cu and how these can be affected by the presence of extended defects such as grain boundaries. Full article

A new design for absorbing vapour-phase impurities from gases is presented. It consists of small channels packed in a rotating vertical cylinder. Gas flows through the channels adjacent to a thin film of absorber liquid. The liquid film is pressed to the radially outward side of each channel by the centrifugal force and flows downwards by gravity. Formulae are presented which describe the concentration distributions of gaseous impurities subject to absorption in gas and liquid. Results include expressions for laminar and turbulent diffusion coefficients to be used in mass balance equations. The role of rotation is quantified including the effect on wavy motion and enhanced diffusion in the liquid layer. Application in design is indicated for the case of separation of the greenhouse gas $C{O}_2$ from flue gases of fossil fuel combustion processes. At other equal dimensions, the height of the Rotational Absorber Device is calculated to be 25 times shorter than the enormous heights of conventional tray and packed columns. Full article

The goal of strict fuel quality regulations is to decrease the levels of sulfur, nitrogen, and aromatic chemicals in gasoline, thereby enhancing environmental safety. Due to the high costs of hydrodenitrification and hydrodesulfurization, many studies are looking for alternative fuel-purifying processes. The straightforward extraction approach using deep eutectic solvents (DESs) has proven to result in the removal of impurities and the enhancement of gasoline quality. Seven DESs were employed in a batch extraction process to purify the model fuel. The TbabFa-0 solvent was chosen for extraction in millireactors with different lengths, volume flows, and solvent ratios. In the millireactor, a slug regime and a laminar flow pattern were established for every process condition. For the chosen process conditions, the diffusion coefficient, volumetric mass transfer coefficient, and distribution ratio were determined. Better separation of all three key components was achieved during extraction in a millireactor using TbabFa-0. The efficiency of extraction with regenerated solvent was lowered by a maximum of 8%, showing the possibility of performing extraction in a millireactor with solvent recirculation. Full article

Solid–liquid two-phase flowmeters are widely used in critical sectors, such as petrochemicals, energy, manufacturing, the environment, and various other fields. They are indispensable devices for measuring flow. Currently, research has primarily focused on gas–liquid two-phase flow within the flowmeter, giving limited attention to the impact of solid phases. In practical applications, crude oil frequently contains solid particles and other impurities, leading to equipment deformation and a subsequent reduction in measuring accuracy. This paper investigates how particle dynamic parameters affect the erosion evolution characteristics of flowmeters operating in solid–liquid two-phase conditions, employing the dynamic boundary erosion prediction method. The results indicate that the erosion range and peak erosion position on the overcurrent wall of the solid–liquid two-phase flowmeter vary with different particle dynamic parameters. Erosion mainly occurs at the contraction section of the solid–liquid two-phase flowmeter. When the particle inflow velocity increases, the erosion range shows no significant change, but the peak erosion position shifts to the right, primarily due to the evolution of the erosion process. With an increase in particle diameter, the erosion range expands along the inlet direction due to turbulent diffusion, as particles with lower kinetic energy exhibit better followability. There is no significant change in the erosion range and peak erosion position with an increase in particle volume fraction and particle sphericity. With a particle inflow velocity of 8.4 m/s, the maximum erosion depth reaches 750 μm. In contrast, at a particle sphericity of 0.58, the minimum erosion depth is 251 μm. Furthermore, a particle volume fraction of 0.5 results in a maximum flow coefficient increase of 1.99 × 10⁻³. Full article

Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere. The Molecular Dynamics (MD) simulations of PEG200, a commercial mixture of low molecular weight polyethyelene glycol oligomers, as well as di-, tetra-, and hexaethylene glycol are presented to study the effect of added water impurities up to a weight fraction of 0.020, which covers the typical range of water impurities due to water absorption from the atmosphere. Each system was simulated a total of four times using different combinations of two force fields for the water (SPC/E and TIP4P/2005) and two force fields for the PEG and oligomer (OPLS-AA and modified OPLS-AA). The observed trends in the effects of water addition were qualitatively quite robust with respect to these force field combinations and showed that the water does not aggregate but forms hydrogen bonds at most between two water molecules. In general, the added water causes overall either no or very small and nuanced effects in the simulation results. Specifically, the obtained water RDFs are mostly identical regardless of the water content. The added water reduces oligomer hydrogen bonding interactions overall as it competes and forms hydrogen bonds with the oligomers. The loss of intramolecular oligomer hydrogen bonding is in part compensated by oligomers switching from inter- to intramolecular hydrogen bonding. The interplay of the competing hydrogen bonding interactions leads to the presence of shallow extrema with respect to the water weight fraction dependencies for densities, viscosities, and self-diffusion coefficients, in contrast to experimental measurements, which show monotonous dependencies. However, these trends are very small in magnitude and thus confirm the experimentally observed insensitivity of these physical properties to the presence of water impurities. Full article

In this research, the diffusion behaviors within the Ti-Fe-Cr ternary system were examined at the temperatures of 1273 K and 1373 K through the diffusion couple technique. This study led to the determination of both ternary inter-diffusion and impurity diffusion coefficients in the body-centered cubic (bcc) phase for the Ti-Fe-Cr alloy, utilizing the Whittle–Green and Hall methods. The statistics show that the average diffusion coefficients ${\tilde{D}}_{FeFe}^{Ti}$ and ${\tilde{D}}_{CrCr}^{Ti}$ measured at 1273 K were 1.34 × 10⁻¹² and 3.66 × 10⁻¹³, respectively. At 1373 K, the average values of ${\tilde{D}}_{FeFe}^{Ti}$ and ${\tilde{D}}_{CrCr}^{Ti}$ were 4.89 × 10⁻¹² and 1.43 × 10⁻¹². By adopting the CALPHAD method, a self-consistent database for atomic mobility in the bcc phase of the Ti-Fe-Cr system was established. This database underwent refinement by comparing the newly acquired diffusion coefficients with data from the existing literature. Diffusion simulations for the diffusion couples were performed, drawing on the established database. The error between the simulated diffusion coefficient and the experimental measurement data is within 15%, and the simulated data of the component distance distribution and diffusion path are in good agreement with the experimental data. The simulations generated results that aligned well with the observed experimental diffusion characteristics, thereby affirming the reliability and accuracy of the database. Full article

Li₃V₂(PO₄)₃ cathodes for Li-ion batteries (LIBs) were synthesized using a hydrothermal method with the subsequent annealing in an argon atmosphere to achieve optimal properties. The X-ray diffraction analysis confirmed the material’s single-phase nature, while the scanning electron microscopy revealed a granular structure, indicating a uniform particle size distribution, beneficial for electrochemical performance. Magnetometry and electron spin resonance studies were conducted to investigate the magnetic properties, confirming the presence of the relatively low concentration and highly uniform distribution of tetravalent vanadium ions (V⁴⁺), which indicated low lithium deficiency values in the original structure and a high degree of magnetic homogeneity in the sample, an essential factor for consistent electrochemical behavior. For this pure phase Li₃V₂(PO₄)₃ sample, devoid of any impurities such as carbon or salts, extensive electrochemical property testing was performed. These tests resulted in the experimental discovery of a remarkably high lithium diffusion coefficient D = 1.07 × 10⁻¹⁰ cm²/s, indicating excellent ionic conductivity, and demonstrated impressive stability of the material with sustained performance over 1000 charge–discharge cycles. Additionally, relithiated Li₃V₂(PO₄)₃ (after multiple electrochemical cycling) samples were investigated using scanning electron microscopy, magnetometry and electron spin resonance methods to determine the extent of degradation. The combination of high lithium diffusion coefficients, a low degradation rate and remarkable cycling stability positions this Li₃V₂(PO₄)₃ material as a promising candidate for advanced energy storage applications. Full article

Hybrid perovskite materials with high light absorption coefficients, long diffusion lengths, and high mobility have attracted much attention, but their commercial development has been seriously hindered by two major problems: instability and lead toxicity. This has led to lead-free halide double perovskite becoming a prominent competitor in the photovoltaic field. For lead-free double perovskites, Pb²⁺ can be heterovalent, substituted by non-toxic metal cations as a double perovskite structure, which promotes the flexibility of the composition. However, the four component elements and low solubility in the solvent result in synthesis difficulties and phase impurity problems. And material phase purity and film quality are closely related to the number of defects, which can limit the photoelectric performance of solar cells. Therefore, based on this point, we summarize the synthesis methods of Cs₂B′B″X6 double perovskite crystals and thin films. Moreover, in the application of solar cells, the existing research mainly focuses on the formation process of thin films, band gap adjustment, and surface engineering to improve the quality of films and optimize the performance of devices. Finally, we propose that Cs₂B′B″X₆ lead-free perovskites offer a promising pathway toward developing highly efficient and stable perovskite solar cells. Full article

Mechanochemistry is one of the ten great discoveries of green chemistry methods for synthesizing new substances. A drug substance from the fluoroquinolone group was exposed to high-intensity mechanical impacts using a laboratory knife mill for 21 min and constantly monitored by analyzing samples extracted every 3 min with DLS, SLS, LALLS, 2D-LS, optical and digital microscopy, FTIR, and Spirotox methods. A dispersity phenomenon was detected in an area where catastrophic dislocations formed and multiplied via laser methods. The positive correlation between the temperature of deformation and stress was demonstrated, similar to a typical stress–strain curve of a Bochvar–Oding curve and Young’s modulus: the angular coefficient of the straight section to OX was tgα = 10 min⁻¹. Z-Average, ζ-potential, and polydispersity index dependences were represented as discontinuous periodic oscillations analogous to the defect and impurity transitions near the dislocation core. Deformation r from the high-intensity mechanical impact resulted in covalent bonds showing hyper- and hypochromic effects under FTIR spectra, a bathochromic shift of the maximum, and an oscillation emission at 3240 cm⁻¹. A 2D-LS fingerprint diagram obtained via the topological convolution of the light scattering matrix made it possible to distinguish the off-loading samples from the native substance. The investigation of the dissolution kinetics in water via laser diffraction led to conclusions about the limiting diffusion stage and the acceleration of the mechanoactivation of the solid body’s dissolution under both linear and plastic deformation. The acceleration of ^obsE_a of the cell death process in the temperature range from 296 to 302 K indicated a significant (2.5-fold) decrease in the toxicity of the aqueous 9 mM (1:3) sample solution at 21 min compared to that of the native levofloxacin. Adherence to the mechanochemistry laws provides an opportunity for drug repositioning to change their brand status by identifying new physicochemical and biological properties. Full article

A series of 5%Ni/Ce_1-xTi_xO₂ catalysts was prepared with nickel impregnation of mixed Ce–Ti oxides obtained via synthesis in supercritical isopropanol. All oxides have a cubic fluorite phase structure. Ti is incorporated into the fluorite structure. Small amounts of impurities of TiO₂ or mixed Ce–Ti oxides appear with Ti introduction. Supported Ni is presented as the NiO or NiTiO₃ perovskite phase. Ti introduction increases total samples reducibility and results in stronger interaction of supported Ni with the oxide support. The fraction of rapidly replaced oxygen and the average tracer diffusion coefficient also increase. The number of metallic nickel sites decreased with increasing Ti content. All catalysts except Ni-CeTi0.45 demonstrate close activity in tests of dry reforming of methane. The lower activity of Ni-CeTi0.45 can be connected to Ni decoration with species of the oxide support. The incorporation of Ti prevents detachment of Ni particles from the surface and their sintering during dry reforming of methane. Full article

Phase-homogeneous LiFePO₄ powders have been synthesized. The content of impurity crystalline phases was less than 0.1%, according to synchrotron diffractometry (SXRD) data. Anisotropic crystallite sizes ${\overline{L}}_{V\left[hkl\right]}$ were determined by XRD. A low resistance covering layer of mechanically strong ferric-graphite-graphene composite with impregnated ferric (Fe³⁺) particles < 10 nm in size increases the cycleability compared to industrial cathodes. In accordance with the corrosion model, the destruction of the Fe³⁺-containing protective layer of crystallites predominates at the first stage, and at the second stage Fe escapes into the electrolyte and to the anode. The crystallite size decreases due to amorphization that starts from the surface. The rate capability, Q(t), has been studied as a function of ${\overline{L}}_{V\left[hkl\right]}$, of the correlation coefficients $r_{ik}$ between crystallite sizes, of the Li diffusion coefficient, D, and of the electrical relaxation time, τ_el. For the test cathode with a thickness of 8 μm, the values of D = 0.12 nm²/s, τ_el = 8 s were obtained. To predict the dependence Q(t), it is theoretically studied in ranges closest to experimental values: D = 0.5 ÷ 0.03 nm²/s, τ_el = 8/1 s, average sizes along [010] ${\overline{L}}_1$ = 90/30 nm, averaged $\overline{r}$ = 0/1. Full article

Laser thermochemical processes of metal surface oxidation are promising for creating new advanced technologies to meet the growing needs of opto- and micro-electronics, photonics, catalysis, sensorics and other high-tech industries. The features of thermochemical processes of laser-matter interaction occurring in matter under exposure to intense light flows and optical systems for controlling the irradiance and wavefront spatial distribution were reviewed. The laser beam offers the possibility of good focusing, which allows us to conduct chemical reactions, including the heterogeneous oxidation of metals, locally, with high spatial resolution. In this case, the absorption mechanisms of the laser beam vary for metals and for oxides, resulting from a thermochemical reaction and represent semiconductors. For semiconductors, the intrinsic, intraband, impurity, or lattice absorption takes place. The morphology of a metal surface also influences its optical absorption capacity. The improvement of beam shaping systems with elements of computer optics, namely diffractive freeform optics, provides an opportunity for an efficient control of chemical processes by achieving the desired redistribution of the laser beam power density. Laser thermochemical processes of the formation of quasi-one-dimensional nanostructured metal oxides are of great interest for advanced research and for a wide range of applications. A special feature of these processes is that, in the case of a frequency-modulated laser beam the synergy between the heat associated effects of the laser pulses and the laser-induced vibrations allows for a significant increase in the diffusion coefficient, which is stimulated by the non-stationary stress-strain state of the material. Ensuring the means of control over the thermochemical reaction in local sections of the laser exposure zone is an issue that can be solved by adapting the shape of the laser beam by the diffractive freeform optics. The gained knowledge contributes as a foundation for new photonic technologies oriented on the formation of nanostructured metal oxides, involving control over the morphology of the synthesized structures. Full article

Lithium compounds are of high interest to many industries. The presence of undesirable impurities in Li precursors leads to uncontrolled change in the functional properties of final compounds. Therefore, the development of reliable methods for lithium salt purification is considered a key factor for their application in various industries. This work focuses on the application of a titanium phosphate ion exchanger (Li-TiOP) toward Cu²⁺, Co²⁺, Mn²⁺, Ni²⁺, and Cr³⁺ ions in the purification of a saturated LiNO₃ solution. The sorption kinetics of the selected ions, considering external and internal mass transfer, as well as chemical interaction, were deeply studied. The kinetic study showed that the values of intraparticle diffusion rate and effective diffusion coefficients for the studied ions decreased in the following order: Cr(III) ˃ Cu(II) Mn(II) ˃ Co(II) ˃ Ni(II). For all the selected ions, chemical interaction was described with a pseudo-second-order reaction model. The sorption kinetics were controlled by the size of the solvated metal ion, its effective charge, the electronic structure of the adsorbed ion, and the interaction with the functional groups of the sorbent. Due to fast kinetics, the high degree of removal of trace quantities of the impurities this material gives it consideration as a promising sorbent for the deep purification of lithium salts. Full article