Experimental Work Research Articles

Evaluation of fendiline treatment in VP40 system with nucleation-elongation process: a computational model of Ebola virus matrix protein assembly.

Ebola virus (EBOV) infection can cause deadly hemorrhagic fever, which has a mortality rate of ~50%-90% without treatment. The recent outbreaks in Uganda and the Democratic Republic of the Congo illustrate its threat to human health. Though two antibody-based treatments were approved, mortality rates in the last outbreak were still higher than 30%. This can partly be due to the requirement of advanced medical facilities for current treatments. As a result, it is very important to develop and evaluate new therapies for EBOV infection, especially those that can be easily applied in the developing world. The significance of our research is that we evaluate the potential of lipid-targeted treatments in reducing EBOV assembly and egress. We achieved this goal using the VP40 system combined with a computational approach, which both saves time and lowers cost compared to traditional experimental studies and provides innovative new tools to study viral protein dynamics.

A computational fluid dynamics study on TPMS-based spacers in direct contact membrane distillation modules

Feed spacers are incorporated in membrane modules to enhance fluid mixing, thereby enhancing membrane flux. Previous experimental work showed that triply periodic minimal surfaces (TPMS)-based spacers induce significant improvements in membrane distillation (MD) performance, which was attributed to the suppression of membrane boundary layer, reducing heat and mass transfer resistance. To corroborate those findings, in this study, we assess the performance of TPMS spacers in direct contact MD (DCMD) modules using computational fluid dynamics (CFD). Results showed that the Fischer-Koch S TPMS spacer topology achieved twice the flux of the empty channel case and exhibited a 13 % increment in flux compared to the net-type spacer, but this improvement was accompanied by a higher pressure drop in the feed channel. Therefore, a normalized power ratio (NPR) was used to evaluate the overall performance of spacers. For Reynold number (Re) ranging between 200 and 1200, Fischer-Koch S spacer had a 12 % improvement in NPR compared to the net-type spacer and resulted in higher shear stress near the membrane surface, indicating a promising mean for mitigating fouling in membrane distillation. This research highlights the importance of utilizing novel spacers in membrane distillation and showcases the power of CFD tools in optimizing the process.

NUMERICAL STUDY FOR A THREE DIMENSIONAL LAMINAR NATURAL CONVECTION HEAT TRANSFER FROM AN ISOTHERMAL HEATED HORIZONTAL AND INCLINED SQUARE PLATE AND WITH A CIRCULAR HOLE

A theoretical study for a three-dimensional natural convection heat transfer from an isothermal horizontal , vertical and inclined heated square flat plates (with and without circular hole) has been done in the present work. The study involved the numerical solution of the transient Navier-Stokes and energy equations by using finite deference method (F.D.M.). The complete Navier-Stokes equation are transformed and expressed in terms of vorticity-vector potential. The Energy and Vorticity equations were solved by using an Alternating Direction Implicit (ADI) method because they are transient equations of parabolic portion, and the Vector potential is solved by using an equations Successive Over-Relaxation (S.O.R) method because it is from elliptic portion. The numerical solution is capable of calculating the Vector potential, three components of Vorticity and temperature field of the calculation domain. The numerical results were obtained in rang of Grashof number (103≤Gr≤5x104 ) with Prandtl number of (0.72) for square flat plate and the other consist a circle hole with ratio 0.6 and 0.8 diameter of the hole to main square side length. The numerical results showed that the main process of heat transfer is conduction for Grashof number less than 103 and convection for Grashof number larger than 103 and the results of local Nusselt number show fairly large dependence on inclination angle. For horizontal plate facing upward and downward, average Nusselt number is proportional to one-fifth power of Rayleigh number, and there is a significant difference in heat transfer rates between the upward and downward cases. For horizontal plate with circle hole facing upward for Grashof number 104 , the effect of core portion caused a limited increment in the heat transfer rate, where as for the facing downward case, the effect was larger and the maximum value of heat transfer rates is be for square flat plate with circle hole by ratio 0.6 for all inclination angles. With the increase of Grashof number to 5x104 heat transfer rates decrease except the square horizontal flat plate with circle hole by ratio 0.6 . The average Nusselt number increases with the increase of inclination of plates facing upward to reach to the higher average Nusselt number at vertical position then decrease with increase of inclination of plates. And the maximum value of average Nusselt number is depended on the ratio of diameter of the hole to main square side length, showed that the maximum temperature gradient occurs at the external edge of the horizontal plate (with and without circle hole) facing upward and at the lower external edge in inclined case. The numerical results was made through comparison with a previous numerical and experimental work, the agreement was good.

Unveiling structural and optical properties of Sn-doped β-Ga2O3: A correlation of experimental and theoretical observations

This work presents the experimental and theoretical insights into the structural and optical properties of tin (Sn)-doped β-Ga2O3. Sn-doped β-Ga2O3 films were fabricated using the low-pressure chemical vapor deposition (LPCVD) method onto the c-plane sapphire substrate. Further, deposited thin films were characterized for their structural and optical properties. XRD pattern depicts the crystalline nature of β-Ga2O3. The energy band gap (Eg) obtained from UV–Vis spectra has been decreased from 4.82 eV to 4.77 eV for as-deposited β-Ga2O3 to Sn-doped β-Ga2O3, respectively. However, an increase in absorbance has been observed in Sn-doped β-Ga2O3 films. Further, the first principle study based on density functional theory (DFT) has been used to comprehend the effect of Sn doping in β-Ga2O3 films. DFT result reveals the expansion of the lattice parameter of intrinsic β-Ga2O3 on the introduction of the Sn atom. Furthermore, a reduction in Eg has been observed upon Sn doping into the β-Ga2O3 structure similar to the experimental results. The reason behind the reduction in the Eg may be due to the Sn-5s energy level at the bottom of the conduction band as revealed in density of state (DOS) investigations. Also, the DOS results of Sn-doped β-Ga2O3 suggest that the atom has tended to form the ionic bond characteristics with the introduction of Sn into the β-Ga2O3, where the free electrons of the Sn-5s orbital state will fill the conduction band and may improve the conductivity. Additionally, optical properties such as reflectance and dielectric loss of function have been investigated. The reflectance and dielectric loss of function result proposed that more energy was absorbed when Sn was introduced to β-Ga2O3. Therefore, our observation suggests that upon Sn doping into β-Ga2O3, optical as well as structural properties were improved and these improved properties may be useful for optoelectronic devices.Novelty statementβ-Ga2O3 is an emerging material for optoelectronic device applications due to its excellent wide energy band gap, high critical electric field strength, high melting point, high Baliga figure of merits (BFOM), and exceptional physical and chemical stability. However, intrinsic β-Ga2O3 suffers from poor mobility and surface defects. Therefore, β-Ga2O3 needs a dopant material to enhance its' structural and optical properties. In this case, Sn doping may improve the optoelectronic properties of β-Ga2O3. Therefore, detailed theoretical and experimental investigations on Sn-doped β-Ga2O3 become necessary to understand inside phenomena. However, lots of experimental and theoretical works have been performed on Sn-doped β-Ga2O3. But, to date, there is no available report related to the correlation of theoretical and experimental data-based studies on Sn-doped β-Ga2O3. In this work, we have explored the structural and optical properties of Sn-doped β-Ga2O3 thin films deposited by the LPCVD method on the c-plane sapphire substrate. Further, the experimental results obtained were correlated with the first principal based DFT results. Our observation suggests that upon Sn doping into β-Ga2O3, optical as well as structural properties were improved and these improved properties may be useful for optoelectronic devices.

Continuous reproduction of planktonic foraminifera in laboratory culture.

Planktonic foraminifera were long considered obligate sexual outbreeders but recent observations have shown that nonspinose species can reproduce by multiple fission. The frequency of multiple fission appears low but the survival rate of the offspring is high and specimens approaching fission can be distinguished. We made use of this observation and established a culturing protocol aimed at enhancing the detection and frequency of fission. Using this protocol, we selectively cultured specimens of Neogloboquadrina pachyderma and raised the frequency of reproduction by fission in culture from 3% in randomly selected specimens to almost 60%. By feeding the resulting offspring different strains of live diatoms, we obtained a thriving offspring population and during the subsequent 6 months of culturing, we observed two more successive generations produced by fission. This provides evidence that in nonspinose species of planktonic foraminifera, reproduction by multiple fission is likely clonal and corresponds to the schizont phase known from benthic foraminifera. We subsequently tested if a similar culturing strategy could be applied to Globigerinita glutinata, representing a different clade of planktonic foraminifera, and we were indeed able to obtain offspring via multiple fission in this species. This work opens new avenues for laboratory-based experimental work with planktonic foraminifera.

Wind Effect on External Fire Spread through Openings under the Protection of Horizontal Projections or Vertical Spandrels—A Numerical Study

A numerical investigation has been conducted to analyse the effect of wind on the vertical spread of fire through a front opening in a building’s external walls. The study utilises a building geometry established from previous experimental work conducted by the National Research Council of Canada (NRCC). A horizontal projection or a vertical spandrel is introduced above the opening of the compartment of fire origin. The purpose of the projection or spandrel is to inhibit the vertical spread of the fire, following the relevant requirements in the Australian National Construction Code (NCC). A computational fluid dynamics (CFD) package for fire-driven fluid flow, namely the Fire Dynamics Simulator (FDS), is employed to simulate the fire behaviour. The FDS model is validated against the NRCC’s experimental results, and a good agreement is achieved. Winds from three horizontal directions (front wind is normal to the opening, side wind is parallel to the opening, and back wind is from behind the building) have been investigated, with speeds ranging up to 10 m/s for each wind direction. Front wind speeds below 1 m/s are found to slightly enhance the vertical spread of the fire, while speeds exceeding 1 m/s are inclined to promote horizontal spread. The impact of side wind on the vertical fire spread was also found to vary with wind speed. The increase in the speed of back wind influences flame buoyancy, resulting in an augmented vertical fire spread. Furthermore, the numerical results reveal that a vertical spandrel of 1100 mm height is less effective in preventing vertical fire spread through openings, compared to a 1100 mm deep horizontal projection. The study suggests that the fire safety design in reducing the hazard of vertical fire spread through openings in buildings’ external walls could be further improved if the effect of wind is considered.

Investigation of the Influence of Data Collection and Analysis Procedures on Aerosol Filtration Model Development

Fibrous air filters are common devices used to remove airborne particles. Their performance is typically measured through their resistance to airflow and captured particle mass. Models describing the evolution of filter performance have been heavily researched; however, the need for improvement remains. Experimental work is irreplaceable in the development of high-fidelity models, yet the estimation of necessary variables is not trivial and may be influenced by selected measurement instruments and analysis methodologies. Therefore, the purpose of this work is to propose a framework to investigate the response of common aerosol measurement instruments, their corresponding analysis methodologies, and the application of their data. A Scanning Mobility Particle Sizer (SMPS) and Laser Aerosol Spectrometer (LAS) were selected for consideration, and their recorded data were compared against baseline measurements. The results of the experiments indicated that the SMPS and LAS yielded a ratio of estimated mass concentrations to the baseline mass concentrations of approximately 1.175 and 0.749, respectively. Regarding the SMPS, it was suggested that the measurable size range, application of a coverage factor, dynamic shape factor, and association between the curve fits and histograms were influential in the final estimates. For the LAS, the application of a curve fit, its association to the histograms, and the selection of the sampling periods were influential. Considering the results, the impact of these factors may not be considered negligible and may skew reproducibility between studies and fossilize confounding factors. Therefore, the proposed methodologies are useful in addressing potential errors in data collection and analysis.

Theoretical study on the ESIPT and photophysical properties for molecules with different extension π conjugation

In a recent study, Jincheng Si and coworkers designed four candidate linker units with different extension π conjugation sizes and directions. These molecules were used for the synthesis of metal–organic framework (MOF) structures known as Olympic rings, which can detect the Cr2O72- in the aqueous phase. However, the experimental work did not provide a qualitative understanding of the excited-state dynamic mechanism. Therefore, this research focused on investigating the excited state intramolecular proton transfer (ESIPT) process and the photophysical properties of these molecules. Density functional theory (DFT) and time-dependent DFT (TDDFT) methods were employed to conduct an in-depth analysis. The molecule structure properties were investigated by analyzing the hydrogen bond parameters and the infrared (IR) vibrational spectra. The calculated absorption and emission spectra were in good agreement with the experimental values, it was proved that the correctness of the optimized structure and the rationality of our calculation method, and we can judge their detection sensitivity by the sizes of the Stokes shift. The Hirshfeld method was used to study the enhancement mechanism of hydrogen bond interaction. Furthermore, the reaction mechanism and ESIPT reactivity of molecules with different extension π conjugation sizes and directions were explained by calculating and plotting the relaxed potential energy curve, electrostatic potentials (ESPs) and frontier molecular orbitals (FMOs). Our research found that extension π conjugation in different sizes and directions can either promote or inhibit the occurrence of the ESIPT reactions and the characteristic of intramolecular charge transfer (ICT), thereby altering the fluorescence performance. Based on our findings, we concluded that the ESIPT activity and photophysical properties of the H4BIHQC were higher than the other three molecules. This discovery enhances the potential application value of MOF as a fluorescence detection tool.

Parametric study of an empty diffuser geometric parameters and shape for a wind turbine using CFD analysis

This research examines the optimal 3D geometric parameters and shape of empty diffusers to enhance the mass flow rate of the HAWT rotor plane using a detailed parametric study. Previous works have investigated the use of diffusers to augment turbine power output; however, different curvature surfaces and the effects of all associated angles have not been considered for a thorough evaluation. This work mainly focuses on analyzing the effect of opening angles (2° to 22°), inlet shroud angles (8° to 24°), flange height ratios, flange angles (0° and 15°), and shape of the diffuser as well as flanges on velocity, pressure at the diffuser entry, and through the diffuser section at a wind speed of 4.5 m/s. At an inlet-shroud angle of 24° and an opening angle of 8°, with a diffuser flange height-throat diameter ratio of 0.3, the system achieved an 82.9% increase in flowrate. The diffuser with an inlet shroud-side lower stepped flange showed an optimum velocity of 9.12 m/s (maximum) and 8.2 m/s (average), resulting in a 102.66% and 82.2% increase in velocity, respectively. The percentage increase in velocity of the present study is 92.61%, compared with the previous maximum increase in rate of 53.8%, and then an increase in velocity of 38.81% was obtained. The optimum speed occurred at 0.175 m from the inlet section of the diffuser, indicating where the turbine should best be located. The CFD results from this work were validated with experimental data from the literature, showing a good agreement between the two. Integrated diffuser-turbine system simulation and experimental work with field tests are recommended as a way forward.

Experimental investigations on water sorptivity in mortars with the use of X-ray micro-CT system

The phenomenon of water sorptivity in prismatic mortar specimens was investigated in this experimental work. This phenomenon is closely linked to material durability. Sorptivity evaluated during a steady stage, combined with exposure conditions can be used for performing service life predictions. Water's initial and secondary sorptivity in unsaturated mortar specimens were measured in laboratory tests following the standard ASTM C 1585–04. The impact of initial porosity on sorptivity was investigated by varying the cement-to-sand ratio (c/s) and the water-to-cement ratio (w/c). In addition, the surface area of water intake was changed which was either vertical or horizontal in orientation. The water distribution in the test specimens was visualized using the 3D X-ray micro-CT system SkyScan 1173 which was a novelty. The mortar sorptivity was found to be highly responsive to the c/s ratio, varying by up to 100%, and to be moderately impacted by the w/c ratio, varying by up to 25% and the surface inflow direction, varying by up to 45%. The sorptivity increased with a decline in the c/s (in agreement with the existing literature data) and w/c ratio (in contrast with the existing literature data). According to micro-CT images, the water distribution in the specimens was found to be non-uniform and larger porosity contributed to the rise in water level but not to the total volume of absorbed water (in contrast to the literature data). The snap-off events were detected ahead of the waterfront.

Hybrid Joining of Dissimilar Thin Metallic Sheets—Mechanical Joining and Adhesive Bonding

This paper deals with joining dissimilar materials using thermal drilling technology as well as the combination of thermal drilling and adhesive bonding. The base materials for the experimental work were deep-drawn low-carbon steel DC04, HSLA steel TL 1550-220 + Z, and structural aluminum alloy EN AW-6082 T6 (AlSi1MgMn). The geometry of the formed joints was tested metallographically as the load-bearing shear capacity under the tensile shear test of single-lapped joints and the resistance of the joints against corrosion-induced disbonding in a climate chamber. The energy dissipated by the joints up to fracture was calculated from the load–displacement curves. The hybrid joints were compared with the bonded joints with the same overlap area in terms of the load-bearing capacity and energy dissipated at joint failure. The hybrid joints formed by thermal drilling and adhesive bonding with a rubber-based adhesive confirmed the synergistic effect—the adhesive provides the high load-bearing capacity of the joint, and the bushing formed by thermal drilling increases the dissipated energy of the joint at failure. The exposure of the joints in the climatic chamber did not cause a relevant reduction in the characteristics of the joints.

IMPROVEMENT OF SOIL USING GEOGRIDS TO RESIST ECCENTRIC LOADS.

IMPROVEMENT OF SOIL USING GEOGRIDS TO RESIST ECCENTRIC LOADS.

Comparative analysis over microstructural, mechanical properties and cutting performance of TiN, TiVN coatings deposited by magnetron sputtering on SiAlON ceramic tool insert

In this work, TiN and TiVN hard coatings were deposited by magnetron sputtering process on SiAlON cutting tools. FESEM and XRD were used to analyze the coating's microstructure and phase composition. The hardness of the coatings was measured through nanoindentation test and the adhesion of the coatings was determined using the scratch test. Turning tests were carried out on uncoated, TiN and TiVN coated cutting tools in D3 hardened steel turning under dry environment. Tool life, wear progression, and cutting force were investigated under different cutting parameters. Meanwhile, the wear patterns and mechanisms were studied. Surface roughness after machining and cutting temperature during machining were also recorded and analyzed during the experimentation work. Chips after every set of experiments were collected and their morphology study was done using FESEM. For cutting tools coated in TiN and TiVN, abrasion with grooves on the worn faces was the main wear mechanism. The results indicate a significant optimization in performance, with cutting forces minimized by up to 30 %, cutting temperatures reduced by 20 %, and machined surface roughness improved by 45 % when compared to the TiN coated cutting tool. The experimental findings showed that the TiVN-coated SiAlON cutting tool outperformed the uncoated cutting tool and the TiN coated SiAlON cutting tool in terms of cutting performance. This research additionally offers a comparative experimental behavior of coated cutting tools, along with an investigation into cutting performance, which is essential for advancing research and enhancing our understanding of machining hardened steels.

Hydrogenation driven ultra-low lattice thermal conductivity in β 12 borophene

Borophene gathered large interest owing to its polymorphism and intriguing properties such as Dirac point, inherent metallicity, etc but oxidation limits its capabilities. Hydrogenated borophene was recently synthesised experimentally to harness its applications. Motivated by experimental work, in this paper, using first-principles calculations and Boltzmann transport theory, we study the freestanding β 12 borophene nanosheet doped and functionalised with hydrogen (H), lithium (Li), beryllium (Be), and carbon (C) atoms at different β 12 lattice sites. Among all possible configurations, we screen two stable candidates, pristine and hydrogenated β 12 borophene nanosheets. Both nanosheets possess dynamic and mechanical stability while the hydrogenated sheet has different anisotropic metallicity compared to pristine sheet leading to enhancement in brittle behaviour. Electronic structure calculations reveal that both nanosheets host Dirac cones (DCs), while hydrogenation leads to shift and enhancement in tilt of the DCs. Further hydrogenation leads to the appearance of additional Fermi pockets in the Fermi surface. Transport calculations reveals that the lattice thermal conductivity changes from 12.51 to 0.22 W m−1 K−1 (along armchair direction) and from 4.42 to 0.07 W m−1 K−1 (along zigzag direction) upon hydrogenation at room temperature (300 K), demonstrating a large reduction by two orders of magnitude. Such reduction is mainly attributed to decreased phonon mean free path and relaxation time along with the enhanced phonon scattering rates stemming from high frequency phonon flat modes in hydrogenated nanosheet. Comparatively larger weighted phase space leads to increased anharmonic scattering in hydrogenated nanosheet contributing to ultra-low lattice thermal conductivity. Consequently, hydrogenated β 12 nanosheet exhibits a comparatively higher thermoelectric figure of merit (∼0.75) at room temperature along armchair direction. Our study demonstrates the effects of functionalisation on transport properties of freestanding β 12 borophene nanosheets which can be utilised to enhance the thermoelectric performance in two-dimensional (2D) systems and expand the applications of boron-based 2D materials.

Anisotropy Parameters for Two-Color Photoionization Phases in Randomly Oriented Molecules: Theory and Experiment in Methane and Deuteromethane.

We present combined theoretical and experimental work investigating the angle-resolved phases of the photoionization process driven by a two-color field consisting of an attosecond pulse train and an infrared pulse in an ensemble of randomly oriented molecules. We derive a general form for the two-color photoelectron (and time-delay) angular distribution valid also in the case of chiral molecules and when relative polarizations of the photons contributing to the attosecond photoelectron interferometer differ. We show a comparison between the experimental data and theoretical predictions in an ensemble of methane and deuteromethane molecules, discussing the effect of nuclear dynamics on the photoionization phases. Finally, we demonstrate that the oscillating component and the phase of the two-color signal can be fitted by using complex asymmetry parameters, in perfect analogy to the atomic case.

Make digitalized places for experimentation work: unravelling and governing transformative dynamics of FabLabs and Makerspaces

ABSTRACT While maker platforms, such as FabLabs and Makerspaces, are commonly perceived as drivers for transformative trajectories, little is known about how the dynamics of experimental collective agency are mobilizing transformative capacities that foster change on the local level. This paper contributes to the understanding of collective innovation dynamics of maker platforms that aim to support collective experimentation and translate novel practices to incumbent institutions on the local level. By drawing on the strategic niche management literature, a comparative case study of six maker platforms in Germany is conducted. Findings indicate three relevant modes of translation that could be identified: Firstly, translation by active shielding and institutionalized adaption emphasizes the role of harbouring universities in fencing off market pressures and offering events as well as workshops to regime actors. Secondly, translation by enabling learning mechanisms highlights the effect of implementing proper formats for assessment and learning on mutual translation. Thirdly, translation by sustained cooperation and coordination between maker platforms and local institutions stresses capacities for cooperation and a demand-oriented coordination between maker platforms and incumbent institutions.

Investigation of the dose-response linearity of guar gum for gamma-ray dosimetry at radiation processing levels using Raman spectroscopy

Abstract In this experimental work, guar gum powder was exposed to gamma radiation from a 60Co source at absorbed doses of 0, 10, 30, 50, 80, 100, 150 kGy at dose rate of 1.62 Gy/s. Raman spectroscopy was applied to measure the intensity of the samples ranging from of 500–4600 cm−1. The intensity versus Raman shift was evaluated at 3800–4000 cm−1. Then the curve was fitted linearly. The slope of the lines was determined in each absorbed dose. Results indicated that the absolute values of the slope of each line were enhanced with increasing the absorbed dose. This trend was linear within the absorbed dose ranging from of 0–50 kGy, in which was saturated after 80 kGy. Results showed that guar gum can be applied as a passive dosimeter at radiation processing level.

Flexural behavior of RC beams externally reinforced with CFRP composites using various strategies

Abstract The external composite material bonding is an effective and practical method for flexural strengthening of reinforced concrete (RC) beams, providing a large opportunity to develop high-performance and cost-effective structures. Numerous uses exist for carbon fiber-reinforced polymer (CFRP) materials as RC-member strengthening methods. However, issues with bonding and de-bonding continue to be a barrier to this technique's accomplishment. In this research, the CFRP sheets were integrated as an external strengthening material to evaluate their contribution to the flexural performance and so determine how well the CFRP sheets are being used. The experimental work includes one control beam and ten RC beams with CFRP sheets as external strengthening. All beams have the same dimensions: a length of 1.7 m and a sectional area of 20 cm × 25 cm. Experimental tests were carried out with varying CFRP types, lengths, numbers, and arrangements. Each beam’s performance was evaluated in terms of failure mode, ultimate load capacity, ultimate deflection, and a load–deflection curve. The findings demonstrate the effectiveness of CFRP strengthening by demonstrating a considerable improvement in the majority of the study variables. Furthermore, the CFRP strengthening offered an exterior crack-arresting mechanism.

Microstructural evolution in laser-based directed energy deposition of 316 L stainless steel with interlayer deformation

There has been a significant industrial interest in additive manufacturing (AM) technologies such as directed energy deposition (DED) due to their ability to produce complex geometries with controlled microstructures. More recently, AM processes have been hybridized with plastic deformation technologies to achieve further benefits. In this experimental work, we systematically investigate the microstructural evolution in a DED process, selectively coupled with interlayer deformation using 316 L stainless steel. Our results revealed that the region below the interlayer deformed surface comprised of a recrystallized zone and a retained deformation zone with increased hardness in both zones. The region above the interlayer deformed surface experienced a refined solidification at both the grain and the sub-grain levels, which was attributed to the change in nucleation conditions due to the interlayer deformation. Moreover, microstructural evolution was found to vary significantly under different deformation levels and DED parameters. The extent of the recrystallized zone increased with increasing interlayer deformation level and decreased with faster scan speed. The findings provide comprehensive insights into the microstructural evolution in AM processes coupled with interlayer deformation and could pave the way for quick and cost-effective methods to engineer microstructures for different applications.

Theoretical study of N2 adsorption and dissociation on Ir/Cu loaded Ir(100) catalyst

Electrocatalytic nitrogen reduction (NRR) is a promising method for NH3 synthesis. However, the design of catalysts with high activity for N2 dissociation remains a key challenge. Herein, we have designed several catalysts based on Ir, including pure Ir(100), and Ir(100) with Ir (Cu) atom loaded on it (denoted as Ir(a)@Ir(100) and Cu(a)@Ir(100)), to study the reactivity of N2 dissociation. The results showed that Ir(a)@Ir(100) and Cu(a)@Ir(100) can effectively activate NN bond with ultralow dissociation barriers of 0.31 eV and 0.61 eV. However, the adsorption strength of N2 is significantly poor on Ir(a)@Ir(100) (−0.24 eV) compared to that on Cu(a)@Ir(100) (−0.62 eV). This can be interpreted from the electronic properties: The Ir-5d states can hybridize with N-2π* states significantly near the Fermi level, which is absence for Cu-3d states. Therefore, the loaded Cu atom on Cu@Ir(100) can effectively decrease the occupation of N2 antibonding orbitals (ICOHP = −7.68) compared to the situation on Ir@Ir(100) (ICOHP = −7.35). Therefore, Cu(a)@Ir(100) can be screened as the favorable candidate although a little higher dissociation barrier of N2 (0.61 eV), compared to the situation on Ir(a)@Ir(100) (0.31 eV). However, a barrier of 0.61 eV can also be easily overcome at room temperature as 0.31 eV on Ir(a)@Ir(100). We firmly believe that this work can not only open a novel way for the design of Ir-based catalysts, but also provide a promising strategy of N2 dissociation for experimental works.