Mechanical Simulation Research Articles

Atomistic simulations of tensile properties and deformation mechanisms in a gradient nanostructured Al0.3CrFeCoNi high-entropy alloy

Atomistic simulations of tensile properties and deformation mechanisms in a gradient nanostructured Al0.3CrFeCoNi high-entropy alloy

An improved sequential importance sampling method for structural reliability analysis of high dimensional problems

Reliability analysis for rare events has proven to be a significant challenge, particularly in non-linear and complex scenarios. Despite the effectiveness of Sequential Importance Sampling (SIS) and Subset Simulation (SUS) in addressing high-dimensional small failure probability problems, the computational burden associated with mechanical simulations for complex structures remains substantial. To address this issue, this paper introduces a novel approach referred to as SIS and Kriging Metamodel Integration (SISAK), designed for computing small failure probabilities in high dimensions. This method involves generating a small number of samples from the original distribution to construct an adaptive metamodel, which is then iteratively optimized using a series of intermediate distributions introduced by SIS. By substituting the function for intermediate distributions with a continuously optimized metamodel, the enhanced approach significantly reduces the computational load associated with mechanical model evaluations compared to the direct use of SIS. This approach does not depend on determining the most probable failure point and does not require consideration of the failure domain shape. Additionally, it inherits the advantages of SIS in addressing high-dimensional small failure probabilities, making it well-suited for structural reliability analysis of nonlinear systems, discontinuous failure domains, cascading functions, and high-dimensional problems.

In vivo video microscopy of the rupturing process of thin blood vessels to clarify the mechanism of bruising caused by blunt impact: an animal study

BackgroundThe thresholds of mechanical inputs for bruising caused by blunt impact are important in the fields of machine safety and forensics. However, reliable data on these thresholds remain inadequate owing to a lack of in vivo experiments, which are crucial for investigating the occurrence of bruising. Since experiments involving live human participants are limited owing to ethical concerns, finite-element method (FEM) simulations of the bruising mechanism should be used to compensate for the lack of experimental data by estimating the thresholds under various conditions, which requires clarifying the mechanism of formation of actual bruises. Therefore, this study aimed to visualize the mechanism underlying the formation of bruises caused by blunt impact to enable FEM simulations to estimate the thresholds of mechanical inputs for bruising.MethodsIn vivo microscopy of a transparent glass catfish subjected to blunt contact with an indenter was performed. The fish were anesthetized by immersing them in buffered MS-222 (75–100 mg/L) and then fixed on a subject tray. The indenter, made of transparent acrylic and having a rectangular contact area with dimensions of 1.0 mm × 1.5 mm, was loaded onto the lateral side of the caudal region of the fish. Blood vessels and surrounding tissues were examined through the transparent indenter using a microscope equipped with a video camera. The contact force was measured using a force-sensing table.ResultsOne of the processes of rupturing thin blood vessels, which are an essential component of the bruising mechanism, was observed and recorded as a movie. The soft tissue surrounding the thin blood vessel extended in a plane perpendicular to the compressive contact force. Subsequently, the thin blood vessel was pulled into a straight configuration. Next, it was stretched in the axial direction and finally ruptured.ConclusionThe results obtained indicate that the extension of the surrounding tissue in the direction perpendicular to the contact force as well as the extension of the thin blood vessels are important factors in the bruising mechanism, which must be reproduced by FEM simulation to estimate the thresholds.

Numerical simulation of melting heat transport mechanism of Cross nanofluid with multiple features of infinite shear rate over a Falkner‐Skan wedge surface

Numerical simulation of melting heat transport mechanism of Cross nanofluid with multiple features of infinite shear rate over a Falkner‐Skan wedge surface

Design and implementation of tilting‐plate drainage equipment for paddy field

AbstractDrainage equipment is an important part of paddy field drainage and irrigation system, and its performance research and application are conducive to the promotion and implementation of high‐standard farmland construction. Aiming at the different water demand of rice in different growing stages, low water level control precision, large manual operation and extensive management of existing drainage machinery, a tilting‐plate drainage equipment using upper overflow mode was proposed in this paper. Based on the Geneva mechanism principle, a unique linkage mechanism is designed, which can realize water retaining operation and silt discharge operation through a single motor drive, and the relationship between the motor angle and the water retaining height is established. Through mechanical analysis and dynamic simulation of the mechanism, the motion characteristics of the water baffle, silt plate and the change of the motor torque are studied. A remote control system based on a 4G module is designed to control the drainage equipment easily through the user layer. The performance test of the prototype shows that the precision error of the optimized water retaining height control is less than 3.75%. The maximum height of water retaining operation is 180 mm, and the maximum load of silt discharge operation is 10 kg, which can meet the actual operation requirements. The design is beneficial to improve the precision and intelligence level of paddy field drainage management, and the research process can provide some help for the development and application of this kind of equipment.

Multi-scale analysis of ultimate bearing capacity in composite hull joints: failure mechanism and numerical simulation

ABSTRACT Progressive failure analysis method is the main method to analyse the ultimate bearing capacity and failure mode of composite structures. Multi-scale method can effectively reduce the dependence of damage mode and stiffness degradation analysis on material parameters. Based on the multi-scale method, from micro-scale to mesoscale and then to macro-scale, the equivalent modulus and equivalent strength of fibre bundles, single-layer laminates and multi-directional laminates were predicted respectively, and the prediction method of ultimate bearing capacity of large-scale composite structures from material level to structure level was constructed. The mechanical properties of standard composite materials and the ultimate bearing capacity of full-scale composite joints were tested respectively, and the ultimate bearing capacity and failure mode of L-joints were predicted by numerical method. The results show that the numerical simulation method based on multi-scale can accurately predict the ultimate bearing capacity and failure mode of large-scale joints of the hull.

Numerical detection of shaft misalignments using a sensor‐integrating jaw coupling

AbstractShaft misalignments are one of the main causes of damage to couplings in machines. If they are not detected in time, they can lead to machine downtimes. When assembling a machine, however, it is not always possible to align the shafts perfectly. Elastic couplings are able to compensate for such misalignments up to a certain degree. To detect the present radial misalignment, the concept of a sensor‐integrating jaw coupling, developed to determine the transmitted torque, is used. In the teeth of the gear rim, boreholes are drilled and dielectric elastomer sensors (DES) are inserted. If the teeth deform during use of the coupling the DES will deform as well, leading to a change in capacitance, which can be detected. If the two shafts, which the coupling connects, are perfectly aligned to each other, each of the loaded teeth will deform uniformly. However, if there is a radial or angular misalignment, the deformation is different for each tooth, which can be determined with the help of the DES. To demonstrate this effect, a finite element model of the sensor‐integrating jaw coupling with misalignments is created, and numerical simulations are conducted. In this model, the hyper‐viscoelastic material behavior of (i) the gear rim of the jaw coupling and (ii) the DES is taken into account. From the mechanical simulation, the deformed state of the DES is obtained, which is used to compute the capacitance of the sensor. With the results of the numerical simulations, a symbolic regression is performed. The result is an analytical formula that makes the accurate detection of the present radial misalignment possible. The developed framework can later be easily programmed on a microcontroller which is integrated in the sensor‐integrating jaw coupling.

An investigation of CO generation path upon loading coal from perspective of macromolecular simulation.

CO is a hazardous and pollutant gas that can be produced in many scenarios of coal-related operations. The study mainly investigated CO production process and mechanism when coal is subject to external forces. The effects of coal type, particle size, temperature, and inlet atmosphere on CO production from coal body fragmentation were investigated through coal loading experiments. Materials Studio software was used to carry out coal macromolecular mechanics simulation and molecular dynamics simulation, and the gas production mechanism of coal under loading was explored at the molecular level. It was found that under air atmosphere, the low degree of deterioration, small particle size, and elevated temperature are all more likely to cause coal samples to fragment and decompose to produce CO. The carbonyl group in the molecular structure of coal is shed or broken free radical fragments react with oxygen which may lead to CO formation.

Molecular dynamics simulation of interfacial interaction mechanisms between ground tire rubber and styrene-butadiene rubber enhanced by nanomaterial incorporation

The recycling of ground tire rubber (GTR) is an effective method for addressing black pollution. In this study, we investigated and compared the effects of acidic oxidation treatments and different nanomaterial contents on the interfacial properties of styrene-butadiene rubber (SBR) and GTR. Molecular models of GTR modified by acidic oxidation and nanomaterials, as well as SBR, were established. The interfacial interaction mechanisms between SBR and GTR were studied through tensile and shear behaviors. The results indicated that the properties of SBR-GTR interface were enhanced through acidic oxidation and nanomaterial modification, with the latter demonstrating superior advantages in augmenting the interfacial strength. Specifically, the addition of a carbon nanotube and graphene increased the interfacial cohesion strength by 55.12 % and 82.93 %, and the interfacial shear strength by 29.87 % and 43.05 %, respectively. Moreover, graphene exhibited superior performance in enhancing interfacial interactions compared to carbon nanotubes and increasing the nanomaterial content did not positively impact the improvement of interfacial properties. The interfacial properties of SBR and GTR were quantitatively analyzed using molecular dynamic (MD) simulations. This study provides a theoretical foundation for enhancing the mechanical properties of recycled rubber by using nanomaterials, thereby guiding the experimental preparation of recycled rubber.

Numerical Simulation and Microstructure Analysis of 30CrMnMoRe High-Strength Steel Welding.

Welding experiments were conducted under different currents for single-pass butt welding of high-strength steel flat plates. The microstructure of welded joints was characterized using OM, SEM, and EBSD, and the welding process was numerically simulated using a finite element method. According to the grain size obtained by electron microscope characterization and the temperature data obtained by simulation, the microstructure and mechanical properties of coarse grain and fine grain areas of the heat-affected zone were predicted by using the material microstructure and property simulation software. Finally, the results of mechanical properties simulation were verified through mechanical property testing.

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations

AbstractWe investigate the inhibition mechanism between pomotrelvir and the SARS‐CoV‐2 main protease using molecular mechanics and quantum mechanics/molecular mechanics simulations. Alchemical transformations where each Pi group of pomotrelvir was transformed into its counterpart in nirmatrelvir were performed to unravel the individual contribution of each group to the binding and reaction processes. We have shown that while a γ‐lactam ring is preferred at position P1, a δ‐lactam ring is a good alternative for the design of inhibitors for variants presenting mutations at position 166. For the P2 position, tertiary amines are preferred with respect to secondary amines. Flexible side chains at the P2 position can disrupt the preorganization of the active site, favouring the exploration of non‐reactive conformations. The substitution of the P2 group of pomotrelvir by that of nirmatrelvir resulted in a compound, named as C2, that presents a better binding free energy and a higher population of reactive conformations in the Michaelis complex. Analysis of the chemical reaction to form the covalent complex has shown a similar reaction mechanism and activation free energies for pomotrelvir, nirmatrelvir and C2. We hope that these findings could be useful to design better inhibitors to fight present and future variants of the SARS‐CoV‐2 virus.

Electron Attachment to the Nucleobase Uracil in Diethylene Glycol: The Signature of a Doorway.

The cellular environment plays a significant role in low energy electron-mediated radiation damage to genetic materials. In this study, we have modeled the effect of the bulk medium on electron attachment to nucleobases in diethylene glycol (DEG) using uracil as a test case, in accordance with recent experimental work on the observation of dissociative quasi-free electron attachment to nucleoside via excited anion radical in solution (in DEG). Our EOM-CCSD-based quantum mechanical/molecular mechanical (QM/MM) simulations indicate that the electron scavenging by uracil in DEG is much slower than that observed in the aqueous medium due to its viscosity. This work also establishes that a doorway mechanism exists in uracil microsolvated and bulk solvated with DEG, with the dipole-bound state and solvent-bound state acting as doorway states, respectively.

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations.

We investigate the inhibition mechanism between pomotrelvir and the SARS-CoV-2 main protease using molecular mechanics and quantum mechanics/molecular mechanics simulations. Alchemical transformations where each Pi group of pomotrelvir was transformed into its counterpart in nirmatrelvir were performed to unravel the individual contribution of each group to the binding and reaction processes. We have shown that while a γ-lactam ring is preferred at position P1, a δ-lactam ring is a good alternative for the design of inhibitors for variants presenting mutations at position 166. For the P2 position, tertiary amines are preferred with respect to secondary amines. Flexible side chains at the P2 position can disrupt the preorganization of the active site, favouring the exploration of non-reactive conformations. The substitution of the P2 group of pomotrelvir by that of nirmatrelvir resulted in a compound, named as C2, that presents a better binding free energy and a higher population of reactive conformations in the Michaelis complex. Analysis of the chemical reaction to form the covalent complex has shown a similar reaction mechanism and activation free energies for pomotrelvir, nirmatrelvir and C2. We hope that these findings could be useful to design better inhibitors to fight present and future variants of the SARS-CoV-2 virus.

Ammonia pyrolysis oxidation excited by nanosecond pulsed discharge: Global/fluid models hybrid solution

The kinetic characteristics of plasma-assisted oxidative pyrolysis of ammonia are studied by using the global/fluid models hybrid solution method. Firstly, the stable products of plasma-assisted oxidative pyrolysis of ammonia are measured. The results show that the consumption of NH3/O2 and the production of N2/H2 change linearly with the increase of voltage, which indicates the decoupling of non-equilibrium molecular excitation and oxidative pyrolysis of ammonia at low temperatures. Secondly, the detailed reaction kinetics mechanism of ammonia oxidative pyrolysis stimulated by a nanosecond pulse voltage at low pressure and room temperature is established. Based on the reaction path analysis, the simplified mechanism is obtained. The detailed and simplified mechanism simulation results are compared with experimental data to verify the accuracy of the simplified mechanism. Finally, based on the simplified mechanism, the fluid model of ammonia oxidative pyrolysis stimulated by the nanosecond pulse plasma is established to study the pre-sheath/sheath behavior and the resultant consumption and formation of key species. The results show that the generation, development, and propagation of the pre-sheath have a great influence on the formation and consumption of species. The consumption of NH3 by the cathode pre-sheath is greater than that by the anode pre-sheath, but the opposite is true for OH and O(1S). However, within the sheath, almost all reactions do not occur. Further, by changing the parameters of nanosecond pulse power supply voltage, it is found that the electron number density, electron current density, and applied peak voltages are not the direct reasons for the structural changes of the sheath and pre-sheath. Furthermore, the discharge interval has little effect on the sheath structure and gas mixture breakdown. The research results of this paper not only help to understand the kinetic promotion of non-equilibrium excitation in the process of oxidative pyrolysis but also help to explore the influence of transport and chemical reaction kinetics on the oxidative pyrolysis of ammonia.

Physical Simulations of the Tool Degradation in Friction Stir Welding

Abstract The present investigation is part of a comprehensive failure study of friction stir welding (FSW) tools, where experimental non-destructive and destructive evaluations are combined with analytical- and physical- simulations of tool wear mechanisms. This paper focuses on the research methodology and the primary results of Gleeble simulations of thermal- and mechanical-cycle effects on an H13 steel material widely used for FSW tools for welding aluminum and magnesium alloys.

Reinforced concrete structures under hard projectile impact: penetration and perforation resistance

AbstractReinforced concrete (RC) structures are mainly designed to withstand both static and dynamic loads. However, due to the highly nonlinear behavior of RC structures subjected to extreme dynamic loads, these structures have a very complex damage behavior under dynamic impact loading. In fact, current existing methods for damage‐simulation and prediction are generally based on either empirical data, simplified mechanical approaches or complex numerical simulations mainly using the finite element method. In this regard, empirical and semi‐empirical models can be considered to calculate the load‐bearing capacity in a simplified way with only a few input parameters. Hence, using current experimental test data, this paper aims to analyze and assess existing empirical and semi‐analytical approaches that are established in standards and guidelines. Accordingly, a functional relationship in terms of an impact factor is found. Based on the obtained results, different approaches are also developed to describe the resistance to projectile penetration of RC structures as well as the force interaction between projectile and RC structures.

An Efficient Progressive Grid Generation Method Considering Internal Quality and Boundary Grid Adjustment

Due to its elegant appearance and high structural efficiency, free-form grid structures are increasingly adopted in architectural design. However, it is a challenging task for engineers to generate a uniform and well-shaped grid on a free-form surface while considering the processing of both interior and boundary of grid, especially for composite surfaces. To generate well-shaped grids with uniform rods, regular cells and smooth visual effects over free-form surfaces, this paper develops an innovative triangular grid generation method capable of automatically managing grid boundary with extending initial surface. In the method, nodes of grid structure are considered to be zero mass particles and are progressively added to the extended surface from geometric center to the boundary of surface. A boundary-processing algorithm is then established to evenly distribute nodes on initial boundary curve, while ensuring that grid cells at the boundary do not exhibit elongation. A mechanical simulation system based on spring-mass model is improved to optimize spatial grid structure, rods of grid are regarded as linear springs, a surface attraction force and an anchoring force are performed on grid nodes. Moreover, the proposed method allows architects change grid direction and rods length easily, which can greatly improve the efficiency of design. Several case studies show that the method can effectively avoid distortion of grids and generate well-shaped grids that can meet aesthetic requirements.

Contact between leaked cement and adjacent vertebral endplate induces a greater risk of adjacent vertebral fracture with vertebral bone cement augmentation biomechanically

BACKGROUND CONTEXTAdjacent vertebral fracture (AVF) is a frequently observed complication after percutaneous vertebroplasty in patients with osteoporotic vertebral compressive fracture (OVCF). Studies have demonstrated that intervertebral cement leakage (ICL) can increase the incidence of AVF, but others have reached opposite conclusions. The stress concentration initially increases the risk of AVF, and dispersive concentrated stress is the main biomechanical function of the intervertebral disc (IVD). PURPOSEThis study was designed to validate the hypothesis that direct contact between the leaked cement and adjacent bony endplate (BEP) can inhibit this biomechanical function, trigger adjacent vertebral stress concentration and increase the risk of AVF. STUDY DESIGNA retrospective study and corresponding numerical mechanical simulations. PATIENT SAMPLEClinical data from 97 OVCF patients treated by bone cement augmentation operations were reviewed in this study. OUTCOME MEASURESClinical assessments involved measuring ICL and cement-BEP contact status in patients with and without AVF. Numerical simulations were conducted to compute stress values in adjacent vertebral body's BEP and cancellous bone under various body positions. MATERIALS AND METHODSRadiographic and demographic data of 97 OVCF patients (with an average follow-up period of 11.5 months) treated using bone cement augmentation operation were reviewed in the present study. The patients were divided into 2 groups: those with AVF and those without AVF. Bone cement leakage status was judged via 2 different methods: with or without IVD cement leakage and with and without adjacent vertebral endplate contact. The data from patients with and without AVF were compared, and the independent risk factors were identified through regression analysis. Patients without IVD cement leakage, with IVD cement leakage but without adjacent vertebral endplate cement contact, and with direct adjacent vertebral endplate cement contact were simulated using a previously constructed and validated lumbar finite element model, and the biomechanical indicators related to the AVF were computed and recorded in these surgical models. RESULTSRadiographic analysis revealed that the incidence of AVF was numerically higher, but was not significantly higher in patients with IVD cement leakage. In contrast, patients with direct adjacent vertebral endplate cement contact had a significantly greater incidence of AVF, which has also been proven to be an independent risk factor for AVF. In addition, numerical mechanical simulations revealed an obvious stress concentration tendency (the higher maximum equivalent stress value) in the adjacent vertebral body in the model with endplate cement contact. CONCLUSIONDirect adjacent vertebral endplate cement contact induces a greater risk of AVF through deterioration of the local biomechanical environment. Cement injection, therefore, should be terminated when IVD cement leakage occurs to reduce adjacent vertebral endplate cement contact and reduce the resulting risk of AVF biomechanics.

Dynamic mechanical properties and uni-axial constitutive model of S30408 stainless steel

This paper investigates its mechanical properties at different strain rates and the uni-axial constitutive model of S30408 (S30408 known as 1.4301 in EN10088:1, 304 in ASTM standard) stainless steel. Firstly, the tensile and compressive mechanical properties of S30408 stainless steel were tested at four strain rates (0.001 s−1, 1000 s−1, 3000 s−1, 5000 s−1) by performing quasi-static tests as well as split Hopkinson tension bar (SHTB) and split Hopkinson pressure bar (SHPB) tests. Based on the tests, the stress-strain curves of S30408 stainless steel under tensile and compressive conditions at different strain rates were obtained. The results show that S30408 stainless steel revealed a significant strain rate strengthening effect, and there were some differences in the mechanical properties of S30408 stainless steel in tension and compression under different strain rates. Then based on these test results, a modified Johnson–Cook model was established under tensile and compression conditions. The accuracy of the proposed modified Johnson-Cook model was verified by the finite element software LS-DYNA. The modified model can provide a reference for the study of mechanical properties and computational simulation of S30408 stainless steel under high strain rate conditions such as impact and blast load.

Optimizing Flexible Microelectrode Designs for Enhanced Efficacy in Electrical Stimulation Therapy.

To investigate the impact of electrode structure on Electrical Stimulation Therapy (EST) for chronic wound healing, this study designed three variants of flexible microelectrodes (FMs) with Ag-Cu coverings (ACCs), each exhibiting distinct geometrical configurations: hexagonal, cross-shaped, and serpentine. These were integrated with PPY/PDA/PANI (3/6) (full name: polypyrrole/polydopamine/polyaniline 3/6). Hydrogel dressing comprehensive animal studies, coupled with detailed electrical and mechanical modeling and simulations, were conducted to assess their performance. Results indicated that the serpentine-shaped FM outperformed its counterparts in terms of flexibility and safety, exhibiting minimal thermal effects and a reduced risk of burns. Notably, FMs with metal coverings under 3% demonstrated promising potential for optoelectronic self-powering capabilities. Additionally, simulation data highlighted the significant influence of hydrogel non-uniformity on the distribution of electrical properties across the skin surface, providing critical insights for optimizing EST protocols when employing hydrogel dressings.