Geometric Optimization Research Articles

Numerical Modeling of Vortex-Based Superconducting Memory Cells: Dynamics and Geometrical Optimization.

The lack of dense random-access memory is one of the main obstacles to the development of digital superconducting computers. It has been suggested that AVRAM cells, based on the storage of a single Abrikosov vortex-the smallest quantized object in superconductors-can enable drastic miniaturization to the nanometer scale. In this work, we present the numerical modeling of such cells using time-dependent Ginzburg-Landau equations. The cell represents a fluxonic quantum dot containing a small superconducting island, an asymmetric notch for the vortex entrance, a guiding track, and a vortex trap. We determine the optimal geometrical parameters for operation at zero magnetic field and the conditions for controllable vortex manipulation by short current pulses. We report ultrafast vortex motion with velocities more than an order of magnitude faster than those expected for macroscopic superconductors. This phenomenon is attributed to strong interactions with the edges of a mesoscopic island, combined with the nonlinear reduction of flux-flow viscosity due to the nonequilibrium effects in the track. Our results show that such cells can be scaled down to sizes comparable to the London penetration depth, ∼100 nm, and can enable ultrafast switching on the picosecond scale with ultralow energy per operation, ∼10-19 J.

Metal–Polymer Joining by Additive Manufacturing: Effect of Printing Parameters and Interlocking Design

Additive manufacturing has a strong potential to produce sound metal–polymer joints using controlled polymer deposition on a metallic substrate. In this way, this study aimed to explore the morphological and mechanical properties of metal–polymer joints produced through material-extrusion-based AM using a pin-based macro-mechanical interlocking mechanism. Joints were fabricated with polylactic acid deposited onto a heated aluminium alloy substrate to form the connection. The optimisation process was focused on improving the printing parameters and pin geometries to reduce voids and enhance joint integrity. The results indicate that optimised samples exhibit superior mechanical resistance, achieving a maximum load improvement with an overall strength increase of 368.97% compared to non-optimised joints. A combined pin geometry (50% cylindrical, 50% conical) was found to be the most effective. Morphological analysis confirmed uniform polymer deposition, ensuring reliable joint performance. These findings underscore the critical role of geometric optimisation in enhancing the strength and durability of metal–polymer joints in AM applications.

Experimental and numerical investigation of the thermal - hydraulic performance of flow inside helical coil elliptic tubes

Helical coil tubes are essential in a variety of engineering applications due to their improved heat transfer and compact shape. The current study presents an experimental and numerical investigation of geometrical optimization for helical coil elliptic tubes. Four distinct coil pitch values are examined with a constant perimeter for all geometries and three aspect ratio values (1, 0.75, 0.5) utilizing water as the working fluid across varying the volume flow rates. The helical coil has the same surface area as the tube for each coil. The numerical simulation is conducted using the ANSYS FLUENT CFD software (Version 19.2). The experimental and numerical results indicate that the increase in heat transfer due to an increase in mass flow rate is significantly greater than the improvement gained by changing the aspect ratios. Increasing the volume flow rate to 3 L/min significantly improves the average heat transfer coefficient, with a 66.6 % increase found at a maximum coil pitch of 0.08 m and an aspect ratio of 0.5. Furthermore, a helical coil with an aspect ratio of one (circular cross-section) exhibits the best compromise between pressure drop penalty and heat transfer enhancement, resulting in the greatest hydraulic thermal performance parameter.

Analysis of Factors Affecting the Seismic Performance of Widened Flange Connections in Mid-Flange H-Beams and Box Columns

Following the Northridge and Kobe earthquakes, research has increasingly focused on achieving high ductility in beam-to-column connections. This study investigates the seismic performance of connections featuring widened beam-end flanges in mid-flange H-beams and box columns, an area with limited prior research compared to I-section columns and narrow-flange H-beams. Detailed finite element modeling using ABAQUS 6.1.4 demonstrates that widened beam-end flanges significantly improve bending capacity and ductility by relocating the plastic hinge away from the connection, thereby enhancing seismic resilience. Key findings include the identification of optimal design parameters: flange length ranging from 0.55 to 0.75 times the beam flange width, beam flange cutting length between 0.36 and 0.39 times the beam depth, and flange cutting depth from 0.19 to 0.23 times the beam flange width. These parameters ensure effective plastic hinge development and improved structural performance. This study introduces a novel approach that emphasizes geometric optimization over material-based enhancements, offering a cost-effective and practical solution for improving seismic performance and extending previous research insights.

(G4-SEOPTIM): A GEANT4 application for shielded enclosure, designing and shielding optimizing: The case of a new Moroccan shielded enclosure

PurposeThis study aims to develop and validate a Geant4 simulation application using the latest G4RadioactiveDecayPhysics v5.1 library to optimize the shielding design of a Moroccan shielded enclosure. The goal is to ensure effective radiation protection by comparing simulation results with initial geometric calculations based on the attenuation law (Beer-Lambert Law) and implementing design optimizations to enhance safety and reduce costs. MethodsThe study began with a prototype design based on linear attenuation calculations, which were costly and offered limited patient safety. Using the Geant4 Monte Carlo toolkit, we simulated the decay of a Fluorine-18 source within the shielded enclosure to evaluate dose rate distributions. The simulation's accuracy was validated through comparison with experimental measurements, and the results informed the geometric optimization of the shielding enclosure. ResultsThe Geant4 simulations demonstrated that the current shielding design effectively reduces radiation doses to acceptable levels. However, the simulations also identified opportunities for further optimization of the enclosure's geometry, allowing for more precise and efficient use of shielding materials while maintaining safety standards. ConclusionThe study confirms the utility of Geant4 for optimizing radiation shielding designs. While the initial dimensions provided adequate protection, the simulation enabled more precise geometric optimization. This approach not only enhances radiation protection but also informs the design and construction of more efficient and cost-effective shielding enclosures. The adjustments made to the enclosure's faces significantly improved radiation protection, reducing the dose rate surrounding the shielded enclosure to acceptable levels.

Geometric optimization for localized attenuation of subsonic slit-based open acoustic barriers

In recent years, many solutions have been developed to reduce noise from different sources. One of these solutions is acoustic barriers. An acoustic barrier is a structure designed to reduce noise transmission between areas by blocking the direct path of sound. Open acoustic barriers are a valuable solution for technical and industrial plants. They allow airflow and visibility. Given the need for localized attenuation in these environments, it is possible to use numerical models to improve effectiveness and thus increase insertion loss in a region of interest. This study has used numerical simulation tools to provide degrees of freedom in placing the different elements of a subsonic slit-based open barrier. It has been shown that by rotating some of the elements and determining an area of interest, it is possible to improve the effectiveness of the barrier. These results allow using all the elements with the same topology to individually attack noise pollution problems in their location and frequency range.

Modelling-assisted geometrical optimization of colloidal quantum color convertor based pixels fabricated by dielectrophoretic directed assembly

Hypothesis: Building competitive color conversion pixels for microdisplays made of semiconductor nanocrystals requires reaching a deposition thickness high enough to absorb all the blue light from the backlight unit. In the case of dielectrophoretic directed assembly of such nanocrystals, modeling and simulations may help understand what the intrinsic limitations of the process are, and may be used to propose new assembly routes.Experiments: A theoretical model of dielectrophoretic interactions between polarizable nano-spheres and an electrostatically patterned substrate has been developed. Monte Carlo simulations have been run using this model to rationalize the effects of parameters driving the dielectrophoretic directed assembly and to find optimal deposition conditions for reaching a maximal thickness of nanocrystal pixels. Experiments with CdSe quantum plates and with alumina spheres embedding quantum plates (micro-pearls) have been carried out and compared to the model.Findings: Modeling and simulations reveal that the directed assembly of semiconductor nanocrystals is limited essentially by the small object size, which sets the maximum dielectrophoretic force they can undergo. They indicate that using larger objects should allow reaching unprecedented assembly heights, but will induce lateral extension of the assembly. This trade-off has been illustrated with diagrams in the parameter space and confirmed experimentally with micro-pearls.

Multifaceted insights into Cu(II) complexes with bis(benzimidazole) ligands: Structural investigation, theoretical studies, cytotoxicity evaluation, and antioxidant summarizing

In this study, the synthesized two new ligands, namely bis(1H-benzo[d]imidazole-1-yl) methane [L1] and 1,2-bis(1H-benzo[d]imidazole-1-yl) ethane [L2], from benzimidazole. They chose 1,2-dibromomethane and 1,2-dibromoethane as they are widely used in environmental catalysis and as ligands in conjugated configurations. The researchers were able to synthesize the Cu(II) complexes, [Cu(L1)2]Cl2 or [1] and [Cu(L2)2]Cl2 or [2], at room temperature. They used several analytical techniques, including elemental analysis, magnetic moment measurement, UV–visible spectroscopy, FT-IR spectroscopy, FT-Raman spectroscopy, NMR spectroscopy (including 1H, 13C, DEPT-135, HSQC, and HMBC techniques), ESI-MS analysis, thermogravimetric analysis, and ESR spectroscopy, to characterize the synthesized compounds. They found that the ESR spectra of complexes [1] and [2] suggest that both metal complexes have square planar coordination spheres. In the DFT study of the geometrical optimization of both complexes, the central plane consists of the Cu metal atom connected to four nitrogen atoms. The Cu–N bond lengths are measured at 2.194 Å for [1] and 2.176 Å for [2] whereas the FMO theory's slight reduction in the HOMO-LUMO gap for [2] suggests that it is more reactive and less stable compared to [1]. In addition, the researchers tested the effect of these compounds on human cervical cancer cell lines (HeLa) which showed significant cytotoxic effects under laboratory conditions. Complex [2] had a significant inhibitory impact on the growth of cancer cells. The researchers also assessed the antioxidant effects of the ligands and metal complexes using DPPH, OH, and NO assays and found that [2] had the most potent inhibitory effect on the radicals, with IC50 values of 36.11 μM (DPPH), 28.18 μM (OH), and 26.20 μM (NO).

Optimisation of Beam Member Loading

Introduction. The I-beams are deemed to have the highest load-bearing capacity. However, in practice, due to wide spreading and affordability of pipe-rolling products, the tubular beams are being used quite often. The load-bearing capacity of these beams should be compared under the condition of their equal mass per running meter. An I-beam according to the GOST R 57837-2017 with the mass of running meter equal to 194 kg and a pipe according to the GOST 33228-2015 with the mass of 194 kg/m have been compared. The load-bearing capacity of an I-beam was almost twice as high as that of a tubular beam. The data about the concrete filled steel tubular (CFST) beams, including the ones with the prestressed concrete core at the bottom, is also provided. In such beams, a steel pipe works as an external reinforcement — exo-reinforcement. The load-bearing capacity of the CFST beams is quite considerable taking into account their low cost and good processability. The present research aims at increasing the load-bearing capacity of the tubular beams, which will expand the range of the construction products.Materials and Methods. The geometric optimisation and mental experiment methods have been used. The idea of using the fluid filling material for a tubular beam is based on the well-known property of fluid — its almost complete incompressibility. The maximum volume of a geometric long body with the rectilinear generatrix of lateral surface (for a given lateral surface) is reached if its cross-section has the shape of a circle, which corresponds to a round pipe.Results. A tubular beam with the fluid filling material (a hydraulic beam) is a round pipe blanked off at both ends, completely filled with fluid (without air pockets). When a hydraulic beam is loaded, its lateral surface tends to deform. Consequently, the internal volume of the pipe tends to decrease. However, since fluid is incompressible, its volume doesn’t decrease, which, in turn, prevents the pipe from deformation.Discussion and Conclusion. In a hydraulic beam, due to fluid, the entire load is distributed relatively evenly over the whole internal surface of a beam. The load-bearing capacity of a hydraulic beam has been estimated, which is five times higher than that of an I-beam and ten times higher than that of a tubular beam.

Strategic allocation of landmarks to reduce uncertainty in indoor navigation

Indoor navigation systems often rely on verbal, turn-based route instructions. These can, at times, be ambiguous at complex decision points with multiple paths intersecting under angles that are not well distinguished by the turn grammar used. Landmarks can be included into turn instructions to reduce this ambiguity. Here, we propose an approach to optimize landmark allocation to improve the clarity of route instructions. This study assumes that landmark locations are constrained to a pre-determined set of slots. We select a minimum-size subset of the set of all slots and allocate it with landmarks, such that the navigation ambiguity is resolved. Our methodology leverages computational geometric analysis, graph algorithms, and optimization formulations to strategically incorporate landmarks into indoor route instructions. We propose a method to optimize landmark allocation in indoor navigation guidance systems, improving the clarity of route instructions at complex decision points that are inadequately served by turn-based instructions alone.

Adsorption Effects of Isoniazid Drug Over Carbon Nanotube (C56H16) and Ab‐Initio Molecular Dynamics Simulation (ADMP) – A Computational Quantum Chemical Approach

AbstractTuberculosis (TB) is a deadly disease of global concern. The previous work studies the geometric optimization, vibrational analysis, TDDFT, and electronic properties of the TB pathogen drug isoniazid (ISO). This communication will discuss the changes in geometry, electronic properties, and shielding parameters of ISO‐absorbed carbon nanotube (CNT) (CNT‐ISO, C56H16). This study has used the DFT/B3LYP/6–311G (d, p) method for the first time to report ISO's electronic structure and interaction parameters on the CNT surface. The same level theory is used to discuss the thermodynamic stability of CNT‐ISO. The calculated UV spectra of CNT are compared with UV spectra of CNT‐ISO by using the same level theory in a water solvent, which provides a better comprehension of CNT as a drug delivery system after absorption of the ISO in the human body. The nature and strength of interactions have been discussed with the help of NBO and AIM analysis, and the frontier orbital highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO‐LUMO) gap, chemical softness, and chemical hardness have been calculated to understand its complete chemical properties. The characters of the frontier molecular orbitals are discussed and analyzed by comparing the DOS spectra of CNT with CNT‐ISO. It has also examined the scan plot of interaction with time using ab‐initio dynamics simulation (ADMP) calculations.

Molecular dynamics approach to efficient hydrogen generation process of Co-B catalysts decorating lanthanides (La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from NaBH4 hydrolysis: Insights from non-self-consistent GFN1-xTB method

In this study, the promoter role on highly efficient hydrogen generation productivity and H2 formation mechanisms of Co-B-X catalysts modified by rare earths (X = La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from sodium borohydride (NaBH4) hydrolysis was investigated using molecular dynamics (MD) method based on non-self-consistent tight binding GFN1-xTB Method. The twisted ThMoB4-type graphene layer was constructed by adsorbing of ethylene carbonate (EC) molecule on armchair site of graphene surface with applying of geometric optimization process. The addition of Nd to CoB exhibited to higher H2 release compared to other CoB containing lanthanides (La, Ce and Pr) both flat-sheet and twisted ThMoB4-type graphene. While the number of H2 for Co-B-Nd is 14, the H2 amount is only 8 for Co-B-Ce supported flat-sheet graphene at the end of simulation time. Also, the placing of twisted graphene instead of flat-sheet in the catalytic complex led to about 36 % increase in H2 number for Co-B-Nd. The computational results revealed that the availability of the active sites, such as basicity of catalytic environment related to OH and H species and the mobility of Co atom, played an important role for catalytic activity and performance for H2 production. This work can provide new insight for experimental studies of Co-B-X (X = La, Ce, Pr, Nd) catalysts for hydrogen production in atomic-level and the creation of new hydrogen energy applications and facilitates for H2 generation efficiency.

Energy redistribution in railway transition zones by geometric optimisation of a novel transition structure

Railway transition zones are critical regions in railway infrastructure that are subjected to excessive operation-driven degradation due to energy concentration within these zones. This work presents a heuristic approach to optimise the geometry of the transition structure and investigate its influence on the strain energy distribution in the railway transition zones (RTZs), with a specific focus on embankment-bridge transitions equipped with a newly proposed ’Safe Hull-Inspired Energy Limiting Design (SHIELD)’ transition structure. For this purpose, a number of three-dimensional finite element models are used to analyze different geometric profiles of SHIELD in a systematic manner. By altering SHIELD’s geometry across longitudinal, transversal, and vertical directions, the influence of the different geometric profiles on the total strain energy distribution across the trackbed layers (ballast, embankment, and subgrade) is studied in terms of spatial and temporal variations. The results establish the contribution of geometry to energy redistribution in all three directions and present an optimum geometry for the type of transition under study. It is found that among all the profiles, the longitudinal geometric profile of SHIELD has the most significant impact on the strain energy distribution, while the transversal profile primarily influences the ballast layer, and the alteration of vertical profiles enhance the local redistribution of strain energy in the vicinity of the transition interface. The preliminary optimisation (heuristic approach) presented in this work provides the starting point for full-scale optimisation to obtain tailored shapes of transition structures such that there is neither a concentration of energy nor an obstruction in the flow of energy in RTZs.

Optical properties of transition metals complex films derived from hydrazone oxime for optoelectronic devices

Hydrazone incorporating oxime nucleus and its Ni2+, Mn2+, Zn2+ and UO22+ metallic chelates have been prepared and completely characterized by different spectral, theoretical, and analytical techniques including NMR, FT-IR, mass, and EAS spectroscopy. The finding denoted that the Hydrazone ligand bonded as a dibasic tridentate chelator via deprotonated oximato nitrogen, enol carbonyl oxygen and hydrazono azomethine nitrogen atoms resultant in octahedral geometry for Ni2+, Mn2+, Zn2+ and UO22+. Theoretical studies by DFT/B3LYP/LANLDZ together with dipole moment, geometrical optimization, energetic parameters, and energy gap (HOMO–LUMO) were employed to support the geometrical structure of the synthetics. Additionally, these complexes were prepared in the form of thin film onto cleaned glass substrate by spin-coating technique. The values of the optical band gap (Eg) and film index of refraction (n) have been determined by many different methods. It was found that the hydrazone-oxime (OBBH2) film has the highest value of Eg (eV) where the UOBB complex film has the smallest value of Eg (2.56 eV). The latter is very close to the Eg value of ZnSe (2.58 eV). The refractive index changes with wavelengths show normal dispersion which is well discussed in terms of Sellmeier's dispersion model. Also, the nonlinear optical parameters viz. the first (χ(1)) and third (χ(3)) orders of nonlinear optical susceptibilities and the non-linear index of refraction (n2) have been studied. The complex dielectric constant (ε⌣=εr+iεi)), conductivity (σ⌣=σr+iσi), sheet resistance (Rs), and thermal have been investigated over the whole spectral range. According to the results of χ(1), χ(3) and n2 the complex films under study are candidates to be used in optical switching gadgets, optical modulators, and optical signal processing.

First-principles study of BC3 monolayer for sensing halomethanes: a computer aided investigation

This research used a method called DFT to study how CH3Br, CH3Cl, and CH3F halomethanes stick to boron carbide (BC3) nanosheets, with and without gallium and aluminum doping. Geometric optimisation was conducted for all structures using the B3LYP/6-311 + G (d) method. Furthermore, three different methods were employed to calculate the energy: M06-2X, ωB97X-D3, and CAM-B3LYP/6-311 + G(d). NBO and the QTAIM analysis was conducted to evaluate the WBI, partial natural charge, and donor–acceptor interactions within the molecules. The adsorption energy results showed that adding gallium to BC3 made it best at adsorbing stuff, while BC3 without any additives absorbed the least. However, CH3Cl stuck best to the aluminum-doped BC3 and least to the plain BC3 because it had less energy holding onto it. Also, CH3Br stuck to the nanosheet surfaces the most, while CH3Cl stuck the least. BC3(Ga)NS was discovered to be better at detecting halomethanes than BC3(Al)NS and BC3NS. Also, when the halomethanes were absorbed, the doped nanosheets experienced big changes in their electronic behaviour. The energy gaps for BC3NS, BC3(Al)NS, and BC3(Ga)NS were found to be 3.5%, 15.2%, and 13.6%, respectively. Gallium and aluminum mixed with BC3 seem good for making new sensors to detect halomethanes.

A review of polymeric heart valves leaflet geometric configuration and structural optimization

Valvular heart disease (VHD) is a major cause of loss of physical function, quality of life and longevity, and its prevalence is growing worldwide due to increased survival rates and an aging population. The most common treatment for VHD is surgical heart valve replacement with mechanical heart valves (MHVs) and bioprosthetic heart valves (BHVs), but with different limitations. Polymeric heart valves (PHVs) exhibit promising material properties, valve dynamics and biocompatibility, representing the most feasible alternative to existing artificial heart valves. However, inadequate fatigue performance remains a critical obstacle to their clinical translation. In this case, geometry and material design are essential to obtain the best mechanical properties of the PHV. In this study, we summarized the effects of optimal design of PHVs from geometrical configuration optimization (valve height, thickness and design curve) and structural material optimization (anisotropy, fiber reinforcement, variable thickness, microstructure and asymmetric optimization), and selected the parameters including Effective Orifice Area (EOA), Regurgitant fraction (RF), and Stress Distribution to compare the performance of valves. It would provide the theoretical support for the optimal design of PHVs.

Geometric Parameter Optimization for Axial Modification in Helical Gear Form Grinding

During the axial modification in helical gear form grinding, the contact line between the grinding wheel and the gear constantly changes, and the additional radial motion can cause a “tooth surface twist” phenomenon. An optimization method for tooth surface twist error was proposed to address this. Based on the gear meshing principles, a mathematical model for axial modification in form grinding was established to solve for the instantaneous contact lines at various positions on the actual modified tooth surface. By analyzing the influence of the grinding wheel installation angle on the axial modification contact line, an optimization model was constructed to reduce the twist of the transverse profile, reduce the twist of the flank profile, reduce the helix deviation, and improve the form grinding efficiency. The practical implications of this research are significant, as the Particle Swarm Optimization (PSO) algorithm was employed to optimize the form grinding parameters, leading to a method that effectively reduced tooth surface twist error and improved the form grinding accuracy of the modified tooth surface.

Geometric optimization of Kenics-type static mixers: numerical analysis of thermal and dynamic performance

Static mixers play an important role in industry by facilitating mixing and heat transfer processes. This study investigates the effect of geometry on the thermal and dynamic performance of a Kenics-type static mixer by examining four different configurations. Numerical simulations using Fluent.20 software were used to analyze parameters such as Reynolds number (ranging from 0.1 to 80), pressure drop, shear rate, fluid temperature, and Nusselt number. The results highlight the critical importance of geometry in fluid dynamics, which affects thermal performance. Among the configurations studied, the third case, characterized by three cavities occupying the entire length of the helix, proved to be the most efficient. This research thus provides valuable insights into the dynamic and thermal characteristics of kinetic static mixers, underscoring the critical importance of geometry in optimizing overall performance. What's more, this performance improvement can be observed at different Reynolds numbers, resulting in improved mixing efficiency and reduced pressure losses. This study shows that the third geometric configuration outperforms the other proposed mixers, with a performance improvement of 99%.

Geometric optimisation and structural properties of organic−inorganic halide perovskites from van der Waals density functional theory calculations

Organic–inorganic hybrid perovskites have attracted extensive attention in the photovoltaic field due to their unique photoelectric properties and low production costs. Using the density functional theory-based first-principles calculations, we reported the geometric optimisation and structural properties of halide perovskites using van der Waals density functional theory calculations. The strongly constrained and appropriately normed (SCAN) meta-GGA with the revised Vydrov-van Voorhis no-local correlation functional (SCAN + rVV10) are promising van der Waals density functional for solving van der Waals (vdW) interaction problems that many non-empirical semilocal functionals fail to include. We found the optimised structure parameters of halide perovskites based on the SCAN + rVV10 functionals are much closer to the experimental results than other functional including PBE and PBE + vdW-TS functionals, which provides the fundamental aspect for the theoretical calculations of surfaces, interfaces, optical properties, and structure-properties relationship.

Synthesis, crystal structure, spectroscopic, electronic and vibrational properties of N′-[(E)-3-pyridinylmethylene]nicotinohydrazide trihydrate: Experimental and computational study

N′-[(E)-3-pyridinylmethylene]nicotinohydrazide trihydrate (C12H10N4O·3(H2O)) was synthesized and its structure was determined by single crystal X-ray diffraction method. X-ray analysis showed that the compound crystalized in the triclinic system P-1 with a = 7.1134 (3) Å, b = 10.0208 (4) Å, c = 10.3601 (4) Å, α = 96.386 (3)°, β = 96.995 (3)°, γ = 101.219 (4)°, V = 712.05 (5) Å3 and Z = 2 and exhibits that the title compound (I) consists of N′-[(E)-3-pyridinylmethylene]nicotinohydrazide (II) (C12H10N4O), and three water molecules of crystallization. The two water molecules are attached to the third water molecule through intermolecular two OH…O hydrogen bonds. At the same time, this water molecule is linked to the NH amide group of the hydrazone by an intermolecular NH…O hydrogen bond. Hirshfeld surface (HS) analyses were carried out are to visualise the intermolecular interactions in the crystals of Compound I. The geometric optimization of the titled compound has been carried out by different computational methods such as by Hatree Fock (HF) and Density Functional Theory (DFT) methods with the 6–311++G (d,p) basis set. The vibrational frequency, dipole moment (μ), polarizability (α), hyperpolarizability (β), and electronic properties including the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO–LUMO) of the compound have been calculated at the level of both theories. In the results of crystal analysis and geometry calculations of the compound I, it was observed that intermolecular hydrogen bonds, N2H2A…O3, O3H31…O2 and O3H32…O4, were formed. The energy band gap (Eg = ELUMO-EHOMO) values were also obtained by using ELUMO and EHOMO at the level of both theories. The value of equilibrium (ground state) dipole moment of the studied molecule was calculated to be 8.31 Debye in B3LYP and 7.55 Debye in HF. The calculated hyperpolarizability values at the B3LYP/6–311++G(d,p) of the compound are 2.53 × 10−30 esu and this value corresponds to 6.79 times the hyperpolarizability value of urea.