Field Calculations Research Articles

Study the optical properties of Cs3CeI6: First-principles calculations

The band structure, density of states, and optical properties of a novel material, Cs3CeI6 are calculated for the first time using the density functional theory method in first-principles calculations. It is found that Cs3CeI6 possesses a direct bandgap with an energy value of 3.05 eV. Examination of the density of states indicates that the conduction band minimum is primarily composed of Ce-5d and Ce-4f orbitals, while the valence band maximum is mainly contributed by Ce-4f orbitals. Photoluminescence (P.L.) spectroscopy reveals distinctive bimodal emission peaks at 432 and 468 nm, which serve as characteristic signatures of Ce3+ ions. This bimodal emission arises from spontaneous radiative transitions between excited 5d orbitals and the 2F7/2 and 2F5/2 states within the 4f orbital, as confirmed by crystal field calculations. The difference between these two emission peaks corresponds to variations in energy levels associated with Ce3+ ions due to crystal field disturbances. Moreover, Cs3CeI6 exhibits an exciton binding energy of 225 meV due to strong localization effects in Ce-4f orbitals and binding properties inherent in its zero-dimensional structure, promoting exciton formation. Such a substantial exciton binding energy offers significant advantages for potential electroluminescence applications. Based on these findings, we anticipate promising prospects for the use of Cs3CeI6 in electroluminescent devices.

Integrated modeling method of the internal and external flow of helicopter/inlet

The internal and external integrated flow field modeling method of the helicopter/inlet system was studied. The boundary of internal flow field modeling was proposed. The internal and external integrated calculation model, including the helicopter fuselage, rotor, tail rotor, and other rotating components, as well as the internal flow field of the inlet, was established. On this basis, numerical calculation is carried out according to typical working conditions to analyze the flow field characteristics in the forward flight state and the influence of inlet back pressure on performance parameters. The results show that the integrated numerical calculation model established in this paper considers the internal and external interference of the actual rotor movement in the outflow field. The integrated flow field calculation in typical working conditions shows that the occlusion of the rotor blade and the fuselage will cause interference with the inlet flow field. The parameters of the left and right inlet ports will be different. With the decrease of inlet back pressure, the total pressure recovery decreases with the increase of flow rate and is obviously lower than that without rotor interference.

Heat Price Field Calculation Based on the Extreme Problem of Searching the Optimal Load Flow in Heat-Supply Systems

Heat Price Field Calculation Based on the Extreme Problem of Searching the Optimal Load Flow in Heat-Supply Systems

Исследование аэрогазодинамических процессов переноса радона из горных массивов

Introduction. Drying tailings are a source of gaseous chemicals, in particular radon222, which is carried by air currents along the slopes of the gorge. These processes need constant monitoring. Purpose of research. Establishment of climatic conditions most influencing the measurements of mountain radon and its dispersion in the atmosphere. Research methods and materials. The data of weather stations located in the Alagir mountain gorge and the data of the mathematical model of this gorge were used to establish the characteristic wind roses at the points of the gorge selected for field measurements of mountain radon. Research results. It has been established that at the nearby points of the mountain gorge, the prevailing direction and strength of the wind can differ significantly. The differences depend on the landscape features of the surface of the slopes of the mountain gorge. This factor determines the direction of migration of chemical elements and decay products of mountain radon. This conclusion is confirmed by direct measurement of wind speed at two points in the gorge, as well as by the results of mathematical modeling. Discussion of research results. A preliminary calculation of the passive impurity concentration field within the mountain gorge shows the most characteristic places on the slopes of the gorge from the point of view of measurements. Preliminary algorithm for choosing the location of measurements. Determination of 210Pb content in natural «traps» or sediments can determine the migration paths of «mountain» radon and estimate the magnitude of its interaction with the nature of the gorge, subject to the following assumptions: 1) certain sampling sites are not subject to significant seasonal disturbances; 2) natural and climatic conditions, especially the amount of precipitation, in the studied gorge should not have abnormal changes before sampling; 3) sampling should preferably be carried out in autumn on fallen leaves in hollows, where post-sedimentary migration is limited. Approbation of the proposed measurement technique is discussed. Conclusion. The prevailing winds in the side arms of mountain gorges can differ significantly from the wind rose observed in the main part of the gorge and are determined mainly by landscape features near the observation point. This must be taken into account when measuring and analyzing the direction of migration of chemicals in mountain gorges. Mathematical modeling of aerodynamic processes in mountainous regions is a proven method for studying physical processes in mountain gorges, as well as the processes of dispersion of volatile geochemical elements emitted by sources in mountain gorges. It is shown that at the nearby points of the mountain gorge, the wind roses can differ significantly, which is confirmed by both measurements and mathematical modeling. This dictates the need for observations and taking into account the local wind rose at each measurement point. The results of radon measurements are presented, confirming the effectiveness of the proposed technique. Resume. 1. The article presents the results of mathematical modeling of aerodynamic processes in mountain gorges and the spread of gaseous impurities in the air. 2. It has been established that wind roses at nearby points on the slopes of a mountain gorge can differ significantly, both in the results of the mathematical model and in the results of measurements from weather stations. It is shown that the agreement between the modeling and measurement results is satisfactory. 3. The research results can be useful in planning measurements of radon concentrations as a predictive map of the distribution of mountain radon concentrations.

Determination of the thermal state of a block gravel filter during its transportation along the borehole

Purpose. Development of a methodology for determining the thermal state of block inverse gravel filters manufactured using low-temperature technology during their transportation in a well based on computer and mathematical modeling. Methods. The study of hydrodynamic processes occurring during the transportation of the filter in the borehole, as well as the calculation of thermal fields in the filter body, was performed using the Ansys Fluent software package. To determine the effective thermophysical characteristics of the filter, the approaches of the heat transfer theory in porous media were applied. To investigate the thermal conditions of the filter at heat exchange with well fluid, the use of analytical solution of the heat conduction problem in a cylindrical shell, taking into account the properties of porous dispersed water-saturated medium, is proposed. Findings. The methodology for calculating the thermal state of a gravel filter during its operation in a well has been developed. For estimation of the filter surface temperature, the expression obtained on the basis of the analytical solution of the heat conduction equation, taking into account the characteristics of the porous filter medium, is proposed. Hydrodynamic and thermal fields in the borehole and the filter body during the filter transportation process in the borehole have been obtained. Originality. For the first time, the problem of heat exchange of a gravel inversion filter, manufactured by low-temperature technology in a well is considered. The influence of hydrothermal conditions in the well on the process of filter heating during its transportation in the well is shown. The hydrodynamic fields during the flow of the drilling mud around the inverse gravel filter are determined. Practical implications. The proposed approaches and results of the study allow to determine and can be used in the development of technological regulations for the use of block gravel filters produced by low-temperature technology for the equipment of hydrogeological wells. The methodology for modelling the process of two-phase inversion transition of aggregate state of the binding agent during transportation of inverted block-type gravel filter during well construction has been developed.

An Improved Preisach Model for Magnetic Hysteresis of Grain-Oriented Silicon Steel under PWM Excitation

In this paper, the Preisach model for magnetic hysteresis of grain-oriented silicon steel under PWM excitation is improved. First, an improved Preisach model for the magnetic hysteresis of grain-oriented silicon steel under PWM excitation is proposed. Second, the experimental platform for grain-oriented silicon steel sheets under PWM excitation is established. Finally, by comparative analysis, it is concluded that the error of the improved model is far less than that of the classical model (the error here refers to the discrepancy between experimental results and theoretical model predictions). The improved model is 1.4% to 9% more accurate than the classical model. A more accurate model can provide more accurate material parameters for the calculation of the magnetic field in the transformer core, which is of great significance to the production and design of the transformer.

A 3D finite element spectral integral (FESI) method for acoustics

We present a novel hybrid method that integrates the spectral integral method (SIM) with finite element for pressure acoustics in an inhomogeneous medium surrounded by spherical or incomplete spherical surfaces. Our approach, called the finite element spectral integral (FESI) method, enables efficient calculations of the pressure field in near-field and far-field zones. It is more efficient than the conventional finite element method hybridized with the boundary element method (i.e., the FEBI method). Furthermore, we construct a symmetric coefficient matrix using the proposed symmetric coupling to speed up the FESI method. We demonstrate through several examples that our FESI method offers significantly improved efficiency and lower memory consumption compared to the FEM combined with the perfect matching layer method while achieving higher accuracy.

Computer 3D Modeling of the Process of Wastewater Treatment in a Settling Tank

Purpose. Settling tanks are widely used in technological schemes of wastewater treatment. As a rule, horizontal settling tanks are used in practice. However, to increase the efficiency of water treatment in a horizontal settling tank, additional elements can be used, which are placed in different places in the structure. When reconstructing such structures or designing them for new facilities, it is necessary to assess the efficiency of the settling tanks under different operating conditions. To solve this problem, mathematical models play an important role, including conducting physical experiments, which requires considerable time to obtain results. In the case of mathematical modeling of the water treatment process in a sedimentation tank, two problems need to be solved: the hydrodynamic problem and the mass transfer problem. The main purpose of this paper is to develop a 3DCFD model for calculating the impurity concentration field in a sedimentation tank. Methodology. A dynamic multifactorial numerical model was developed for computer calculation of the wastewater treatment process in a settling tank. The hydrodynamics of the wastewater flow in the settling tank was calculated on the basis of a three-dimensional equation for the velocity potential (potential motion model). The calculation of the impurity concentration field in the settling tank was determined by numerical integration of the three-dimensional mass transfer equation. This equation takes into account the non-uniformity of the flow velocity field in the settling tank, the diffusion process, and the gravitational deposition of the impurity in the structure. The numerical integration of the modeled equations was carried out by using finite-difference splitting schemes. Findings. The software implementation of the constructed mathematical model was carried out. The results of a computational experiment to study the process of wastewater treatment in a settling tank with visualization of the calculation results are presented. Originality. A multifactorial three-dimensional CFD model has been developed that allows to quickly assess the efficiency of the settling tank. Practical value. The proposed CFD model can be used in calculations in the design of wastewater treatment systems or to determine the efficiency of wastewater treatment under new operating conditions.

Comparative analysis of computational schemes for FEM modeling of 3D time-domain geoelectromagnetic fields excited by a horizontal grounded-wire source

Two mathematical formulations are considered for calculating the time-domain electromagnetic fields excited by a horizontal grounded-wire source in a 3D geological medium. The first of them is formulated for a vector potential (A-formulation), the second one is formulated for the electric field strength (E-formulation). Both formulations are also considered when using the primary-secondary field approach (PSFA), where the primary field is calculated in a horizontally layered medium. The calculation of 3D non-stationary fields is performed using the vector finite element method (FEM). For time discretization, both two-point and three-point implicit schemes are considered. As the initial field, we used the stationary field of the direct current, the corresponding mathematical formulations are also presented using the PSFA. To verify computational schemes, a comparison with the results of other authors is given. For the problems of marine electrical exploration, we present a comparison of two formulations, analyze the effectiveness of PSFA and the use of a three-point implicit scheme instead of a two-point one. The results of computational experiments have shown that when using both formulations, the use of PSFA and the three-point implicit scheme “with backward overstepping” (instead of the two-point implicit scheme) can reduce computational costs by more than an order. In this case, both formulations give solutions that are close to each other in accuracy and computational costs. However, the implementation of the E-formulation using the PSFA requires certain thoroughness and in some cases can lead to a sharp deterioration in the numerical solution accuracy at late times. This is due to the fact that when using the vector FEM, the numerical solution can lead to a nonzero constant field, which is the gradient of some scalar function.

Prediction of crystal nucleation and growth behavior of Fe/Ni-based multi-materials deposited by laser directed energy deposition using a multi-area, multi-layer, and multi-scale phase field calculation (M3-PFC)

Laser directed energy deposition (LDED), based on the powder feeding technology, possesses the capability to fabricate complex structures within hollow structures. The arbitrary Lagrangian-Eulerian (ALE) method was innovatively applied to derive temporal interpolation functions for the free surface contour F (x, y, t) and the temperature distribution T (x, y, t) of the melt pool from a mesoscopic computational fluid dynamics (CFD) thermal model. These interpolation functions were not simply integrated but specifically designed to impart a quantified impetus for the growth of crystalline solidification within the microstructural phase field, effecting real-time adjustments to the computational domain of the phase field model. The multi-area, multi-layer and multi-scale phase field calculation (M3-PFC), which takes into account the bi-directional coupling of Marangoni flow and the phase field, was established to incorporate the transportation of elements within the multi-layer deposition and previously solidified material. Thermodynamics of multi-layer deposition was integrated into M3-PFC, enabling the prediction of multi-layer dendritic evolution using LDED process. Influence of Marangoni flow on microstructure evolution of multi-layer C276 deposited on 316 L-substrate utilizing M3-PFC was investigated during LDED process. It was observed that the nucleation of equiaxed and columnar crystals occurred at the top and bottom-middle of the melt pool. Both columnar and equiaxed crystals were preferentially produced along the opposite direction of Marangoni flow, impeding the apparent dendrite-growth in the counter direction. Partial remelting of the (N + 1)th layer was induced by the thermodynamics generated in the (N + 2)th deposition layer, promoting re-solidification of the liquid phase in the (N + 1)th layer. However, no liquid-solid transformation occurred in the Nth layer subjected to periodic heating. The partially remelted tissue in the (N + 1)th layer was shown in wider columnar crystals generated through the competitive growth, which were transformed into planar crystals and identified as the initial solidification conditions for the nucleation of the (N + 2)th layer. The columnar crystal growth, nucleated at the planar crystals of the (N + 1)th layer, was dominated in the (N + 2)th layer. Micropillar compression tests revealed that the columnar crystal had a compressive strength of 1102.78 MPa, while the equiaxed crystals displayed a higher compressive strength of 1464.34 MPa.

Research on the nonuniform contact characteristics and thermal behavior of friction pairs involving the radial conical buckling deformation in hydro-viscous drive

An equivalent model and a finite element method was established and used for simulating the change of contact state and pressure distribution of friction pairs under the axial pressure to obtain the radial nonuniform contact characteristics and temperature field of conical friction pairs during the soft-start condition. A two-dimensional temperature field calculation model was established based on the results of contact characteristics and convective heat transfer conditions, and the transient temperature field of friction pairs during soft-start was calculated by the finite difference method. Finally, the effects of the soft-start time, deformation degree, and thickness of the steel disk were studied. The results show that the temperature and contact pressure distribution of conical deformation friction pairs exhibit local high-temperature and high-pressure areas during the soft-start process. In the early stage of soft-start, the conical friction element locally contacts in its radial central area. The contact area spreads from the center to both sides as the soft start time increases, and two contact pressure peak areas are formed near the inner and outer diameters with the increase in axial pressure. The degree of axial deformation of conical steel disk has a significant impact on contact pressure. The larger the axial deformation, the pressure distribution would be more uneven. The distribution of temperature field is significantly affected by the contact pressure. It spreads from the middle to both sides, forming high-temperature regions in the pressure peak areas. Meanwhile, the temperature on the outer side of the friction element is higher than that of the inner side due to the influence of convective heat transfer. The duration of soft start also has a significant impact on the maximum temperature and maximum temperature difference. The results could provide a theoretical basis for exploring the correlation between the thermal buckling deformation and torque instability.

Linear generator for power supply to on-board consumers of high-speed magnetically levitated carriages

Background: Maglev transport is a promising mode of transport that can provide passenger and freight transportation at speeds of up to 400-500 km/h, and in the longer term – up to 1000 km/h. Active research in this area is being conducted in China, Japan, and the USA. Currently, in China and Japan, speeds of 450-500 km/h have been achieved for commercial transportation, and promising programs have been adopted for the construction of high-speed maglev tracks and the creation of rolling stock. At such speeds, one of the pressing problems is the problem of contactless energy transfer for on-board consumers located on the carriage, because it is very difficult to ensure reliable contact current collection at speeds of 450-500 km/h and above.
 Aim: development of the design, calculation and analysis of the characteristics of a linear generator of electrical energy for contactless power transfer to the moving crew of high-speed magnetically levitated transport.
 Materials and methods: to calculate the external magnetic field of the linear generator inductor and the EMF induced in the receiving coil of the crew, methods of electromagnetic field theory and electrical circuit theory were used; calculation algorithms are implemented in the Visual Basic for Applications software environment.
 Results: a design was proposed and the calculation of the external magnetic field of an inductor with transposition of conductors was performed; to increase the EMF induced in the receiving coil of the crew, it is proposed to give the receiving coil a double 8-shape; the most rational inter-circuit distance of the linear generator inductor has been established; the nature of the change in the magnetic flux penetrating the receiving coil when the vehicle moves, and the magnitude of the emf induced in the receiving coil are determined.
 Conclusion: the results can be used in the development of rolling stock for promising high-speed maglev transport systems.

Innovative Imaging and Analysis Techniques for Quantifying Spalling Repair Materials in Concrete Pavements

Traditional spalling repair on concrete pavement roads is labor-intensive. It involves traffic blockages and the manual calculation of repair areas, leading to time-consuming processes with potential discrepancies. This study used a line scan camera to photograph road surface conditions to analyze spalling without causing traffic blockage in an indoor setting. By using deep learning algorithms, specifically a region-based convolutional neural network (R-CNN) in the form of the Mask R-CNN algorithm, the system detects spalling and calculates its area. The program processes data based on the Federal Highway Administration (FHWA) spalling repair standards. Accuracy was assessed using root mean square error (RMSE) and Pearson correlation coefficient (PCC) via comparisons with actual field calculations. The RMSE values were 0.0137 and 0.0167 for the minimum and maximum repair areas, respectively, showing high accuracy. The PCC values were 0.987 and 0.992, indicating a strong correlation between the actual and calculated repair areas, confirming the high calculation accuracy of the method.

Analysis on Effects of Material Parameters on Thermoelastic Instability of Separate Plate in Wet Clutch

Abstract The working characteristics of wet clutches have an important impact on the safety performance of vehicles. In order to obtain the thermoelastic instability characteristics of wet clutch separate plate, a finite element modeling method is proposed. The temperature field calculation model of separate plate and its thermo-hydro-mechanical coupling relationship are constructed. The distribution law of high-temperature hot spots on the surface of separate plate is obtained and the thermoelastic instability mechanism is revealed. Effectiveness of the simulation model is verified by road test, and surface topography of separate plate is observed by scanning electron microscope. A thermoelastic instability calculation model considering different material parameters is established. The temperature field distribution law is reviewed under different elastic moduli, specific heat capacities, thermal conductivities, and thermal expansion coefficients. Results show that increasing the specific heat capacity and thermal conductivity of the separate plate, decreasing the elastic modulus and thermal expansion coefficient can improve the stability of the system. The thermal conductivity and thermal expansion coefficient have important effects on the thermoelastic instability. The specific heat capacity has a certain effect, and the elastic modulus’ effect is the least. The research results of this paper can provide theoretical support for optimizing the structure of wet clutch and improving the stability of the system.

The High-Efficiency Calculation and Analysis of Different Quadrupole Fields Based on the Method of Fundamental Solution.

The calculation and analysis of electric fields are indispensable steps in the design of mass spectrometry. In this work, an approach for this calculation was established based on the method of fundamental solution (MFS). It was proved to be much faster and more accurate than the other popular methods, and its optimum parameters were found for the calculation of different quadrupole fields. After this, quadrupole fields with round rods and different shielding covers were computed to investigate the impact of shielding covers, and a strategy of nonequilibrium allocation in the MFS was proposed to further improve the calculational efficiency. Moreover, through field calculation and mass analysis, the performances of the quadrupole fields with rectangular rods and different electrode cross section lengths were demonstrated, and their optimum sizes were also found. The proposed method and results of analysis in this work provided a highly efficient calculational approach and useful instruction for the design of a quadrupole mass filter.

Structural, spectroscopic and second harmonic generation evaluation of 1,2,4-triazolinium tartrate - tartaric acid as a promising nonlinear optical material

Crystallization of 1,2,4-triazole with (2R,3R)-(+)-tartaric acid (l (+)-tartaric acid) in a 1:2 ratio yields the ionic co-crystals of 1,2,4-triazolium tartrate – tartaric acid (1:1), (C2H4N3) (C4H5O6)‧C4H6O6 – (abbreviated as TATT). TATT crystallizes in the tetragonal system with a non-centrosymmetric P41212 space group of eight molecules per unit cell. Apart from ionic interaction by the building ions and N–H‧‧‧O, the 1,2,4-triazolinium cation and the tartrate anion interact through hydrogen bonds and O–H‧‧‧O with tartaric acid to form a supramolecular complex (C2H4N3) (C4H5O6)‧C4H6O6 (TATT). Hydrogen bonds further organise these supramolecular complexes into a three-dimensional network. The interactions between the building blocks of the co-crystal were analyzed using Hirshfeld surface and 2D fingerprint plots. Normal coordinate force field calculations based on density functional theory (DFT) and structure optimizations were utilized to interpret the molecular structure and fundamental vibrational frequencies. The wave numbers' complete vibrational assignments were determined through potential energy distribution (PED). The HOMO and LUMO energy gap calculations explained the charge transfer interactions within the supramolecular unit. For the TATT co-crystal, the efficiency of the second harmonic generation (SHG) process was investigated under 800 nm irradiation using the Kurtz–Perry powder technique. The ionic co-crystal demonstrated a low SHG efficiency on the order of 10−1 compared to that of KDP.

Pile field numerical analysis at the stage of long-term impacts

The authors propose a combined approach for definition of the shear rigidity of the multilayered soil which is cut through by a pile. The solution for the vertical direction is presented in the view of an axisymmetric problem. As to the horizontal direction, the solution is presented in view of a beam on elastic subsoil with genetically non-linear transition to equivalent horizontal rigidity of the wide pile field in condition of dynamic forces action. The axisymmetric solution provides visual clarity in the analysis of the stress-strain state of the pile and near-pile soil in comparison with the approved analytical methods. To speed up calculations at the stage of the main combination of constant and long-term impacts, the vertical rigidity of the base under the foot of the pile can be calculated analytically as for a stamp on an elastic-plastic base. The horizontal rigidity is considered as for a discrete single bent pile in the medium of an elastic layered half-space at the stage of formation of the stress-strain state of the system under the main combination of static loads. These methods of numerical modeling of deformations of a single pile make it possible to expand the algorithm of analytical calculation of a large pile field, which in turn is modified by the authors by excluding deformations of the pile body due to its natural consideration in the finite element formulation, as well as by introducing the parameter of the limiting radius of the influence of a single pile on the settlement of neighboring piles. The considered numerical approaches to the calculation of the pile field are applicable in a complex calculation taking into account the history of loading at the stage of the main combination of permanent and long-term impacts. At the stages of short-term or special dynamic impacts an integral rigidity of pile cells is proposed, which will be considered in the next publication of the authors.

Pile field numerical analysis at the stage of dynamic impacts

The authors propose a combined approach for definition of the shear rigidity of the multilayered soil which is cut through by a pile. The static solution for the vertical direction is presented in the view of an axisymmetric problem. As to the horizontal direction, the solution is presented in view of a beam on elastic subsoil with genetically non-linear transition to equivalent horizontal dynamic rigidity of the wide pile field. At the stage of formation of the stress-strain state of the system under the main combination of static loads еhe axisymmetric solution provides visual clarity in the analysis of the stress-strain state of the pile and near-pile soil in comparison with the approved analytical methods. The horizontal rigidity is considered as for a discrete single bent pile in the medium of an elastic layered half-space. These methods of numerical modeling of deformations of a single pile make it possible to expand the algorithm of analytical calculation of a large pile field, which in turn is modified by the authors by excluding deformations of the pile body due to its natural consideration in the finite element formulation, as well as by the parameter of the limiting radius of the influence of a single pile on the settlement of neighboring piles. In this publication, the authors describe a methodological approach to constructing a model of a large-size pile field at the second stage of short-term or special dynamic impacts. A transition to the integral rigidity of pile groups is proposed, taking into account the spatial dynamic model of a large-size pile foundation. The numerical problems of modeling a spatial soil array, a wave method for determining the discreteness of the model, methods for replacing the underlying half-space with a contact model are considered.

How delocalized are the polyacenes?

In an attempt to quantify electron delocalization in polyacenes with up to 50 carbon atoms, we have performed self-consistent field calculations in which the electrons are constrained to occupy highly localized molecular orbitals (HILOs) centered on a maximum of two, six or ten adjacent carbon atoms. We have also performed similar calculations on simple polyacene analogs consisting only of hydrogen atoms and exhibiting electron delocalization in the framework. We find that the energetic cost of localizing the electrons in the polyacenes is roughly 60, 5 or 0.1 kJ/mol per ring atom for the two-, six- and ten-atom HILOs, respectively, and the use of these localized models overestimates the predicted hydrogenation energies of the acenes by roughly 50%, 4% and 0.1%, respectively. We conclude that the chemistry of polyacenes can be modeled well using highly localized descriptions of the electrons.

A magnetic Ni-based metal-organic framework with interesting transformation dynamics

Herein, a flexible system composed of two Ni(II)-based coordination compounds: a 3D framework of {[Ni(μ-3isoani)2]·DMF}n (1) formula and a 0D monomeric [Ni(3isoani)2(H2O)4] (2) complex (where 3isoani = 3-aminoisonicotinato and DMF = dimethylformamide) which show mutual solvent-induced reversible transformations into each other is reported. The system shows reversible 1 ↔ 2 transformations upon the exposure of one compound to the solvent present in the other, that is, the MOF (1) in water and the monomer (2) in DMF. The process is easily followed by the naked eye because it involves a colour change from green (1)-to-brownish green (2), making the process traceable as previously observed for the Co(II)-based system. Moreover, these compounds present very different magnetic properties since 1 shows field-induced single-molecule magnet (SMM) behaviour, which corresponds to one of the few Ni(II)-based compounds showing single-ion behaviour (being Ni(II) the unique spin carrier), whereas 2 behaves as a regular paramagnet, all of which is explained according to a careful study of the magnetic properties by means of experimental direct-current (dc) and alternating-current (ac) measurements. Obtained experimental results are well supported by active space self-consistent field (CASSCF) calculations that allow understanding the slow relaxation occurring in the Ni(II) ion.