Computer Simulation Research Articles

Numerical simulation and experimental study on forming of pentaprism directional MEFP

Explosively formed projectile (EFP) has the advantages of high flight speed, high burst height, insensitivity to initial velocity, etc. To study the forming performance of multiple explosively formed projectile (MEFP) and to analyze the factors influencing the forming results. A directional pentagonal prism MEFP with five liners is proposed in this paper. Experiments were conducted to validate the performance of this MEFP. The experimental results show that the generated EFPs have high flight speeds. However, the EFP hit position on the target plate was offset, causing multiple positional penetrations. To analyze the causes of the phenomenon, a numerical simulation model of directional MEFP is established and the forming process of MEFP is numerically simulated. The simulation results indicate that the EFP fracture occurs during the forming process due to the asymmetric detonation wave, and its tail cannot be fully closed. Combined with the numerical simulation and experimental results, the forming performance of the liners used in the MEFP has been further developed. Further analysis was carried out on the effect of liner thickness and height on forming performance. It can be seen that as the thickness of the liners increases, the length of the head of EFP increase, the incidence of EFP tail fracture decreased, the aspect ratio increases and the EFP velocity decrease. As the height of the MEFP increases, the velocity of the EFP increases, the head ratio increases, the shape of the detonation wave tends to be symmetrical, and the tendency of the EFP to appear as an unclosed tail decreases.

New numerical models of atomic diffusion in the atmospheres of cool Ap stars, including ambipolar diffusion of hydrogen

New numerical models of atomic diffusion in the atmospheres of cool Ap stars, including ambipolar diffusion of hydrogen

Antibacterial Agents and Adjuvants against Pseudomonas Aeruginosa Infections.

The development of narrow-spectrum antimicrobial agents is paramount for swiftly eradicating pathogenic bacteria, mitigating the onset of drug resistance, and preserving the homeostasis of bacterial microbiota in tissues. Owing to the limited affinity between the hydrophobic lipid bilayer interior of bacterial cells and most hydrophilic, polar peptides, the construction of a distinctive class of four-armed host-defense peptides/peptidomimetics (HDPs) is proposed with enhanced specificity and membrane perturbation capability against Pseudomonas aeruginosa by incorporating imidazole groups. These groups demonstrate substantial affinity for unsaturated phospholipids, which are predominantly expressed in the cell membrane of P. aeruginosa, thereby enabling HDPs to exhibit narrow-spectrum activity against this bacterium. Computational simulations and experimental investigations have corroborated that the imidazole-rich, four-armed peptidomimetics exhibit notable selectivity toward bacteria over mammalian cells. Among them, 4H10, characterized by its abundant and densely distributed imidazole groups, exhibits impressive activity against various clinically isolated P. aeruginosa strains. Moreover, 4H10 has demonstrated potential as an antibiotic adjuvant, enhancing doxycycline accumulation and exerting effects on intracellular targets by efficiently disrupting bacterial cell membranes. Consequently, the hydrogel composed of 4H10 and doxycycline emerged as a promising topical agent, significantly diminishing the skin P. aeruginosa burden by 97.1% within 2 days while inducing minimal local and systemic toxicity.

Numerical modeling of total dose effects on CD4007 MOSFET during switched-bias irradiation

The response of commercial-off-the-shelf CD4007 p-channel MOSFET exposed to 60Co radiation under switched-bias conditions is studied by real time monitoring the threshold voltage evolution with accumulated dose. The possibility to employ switched-bias techniques to recover threshold voltage is demonstrated. As reported for other devices, non-monotonic responses are observed. A physics-based numerical model that takes into account both charge buildup within the oxide and generation of interface traps is employed to reproduce the experimental results. The implications for dosimetry are discussed.

Thermal stratification and mixing of dam reservoirs in Iran

Although numerical water quality models offer valuable insights into thermal stratification (TSn) and mixing dynamics in lakes, they are often resource and time consuming, limiting their applications for investigating a large number of lakes over a wide geographical area. An alternative approach is using well-known thermal classification systems, which require minimum data to provide acceptable information on TSn and mixing patterns in lakes. This study investigates the TSn and mixing regimes in 198 dam reservoirs located in Iran, using Lewis’s method for analysis. The results highlight that all 198 investigated reservoirs in Iran can be represented by six out of eight possible thermal classifications. The majority of the northeastern reservoirs are categorized as “warm monomictic”. For the reservoirs located in the north and northwest regions, all six thermal classes are observed. However, in the southern part of Iran, only the reservoirs of “continuous warm polymictic”, “warm monomictic”, and “discontinuous cold polymictic” types are located. Our findings reveal that 35.4%, 21.2%, 17.2%, 13.1%, 6.6%, and 5.6% of the investigated reservoirs were classified as “warm monomictic”, “discontinuous cold polymictic”, “continuous cold polymictic”, “dimictic”, “discontinuous warm polymictic”, and “continuous warm polymictic”, respectively. Our results can provide authorities with initial insights for further in-depth studies and decision-making into water quality management in Iran and enhancement strategies for the reservoirs in the country.

Efficient Trust Region Filter Modeling Strategies for Computationally Expensive Black-Box Optimization

The study and application of contemporary optimization techniques considerably enhance the efficiency of chemical research and manufacturing. With the dynamic progression of modern manufacturing technologies, the emergence of numerous black-box models characterized by inaccessible mathematical formulations and high evaluation costs poses new challenges to traditional optimization methods, leading to difficulty in programming and solving. Hence, based on the trust region filter (TRF) method, we define a new framework to elevate optimization efficiency in this study for chemical systems involving computationally expensive black-box functions. Sampling size per iteration is reduced, and sampling efficiency is improved by incorporating the known data beyond the trust region to assist in constructing reduced models, which is achieved by the application of the Gaussian process. Through comparison and validation of benchmark tests and case studies, this approach demonstrates that using the Gaussian process as the reduced model can lower the number of calls to black-box functions by more than half compared to common linear and quadratic models, and convergence to first-order critical points can still be guaranteed.

A Propeller-Like Ligand-Directed Construction of a Tetranuclear Cerium-Organic Framework for Single-Step Ethylene Purification from Ternary C2 Mixtures.

The efficient single-step purification of ethylene from ternary C2 mixtures containing ethane and acetylene is challenging and demanding. Herein, we introduce a novel cerium-based metal-organic framework (MOF) of Ce-NTB-rtk synthesized via a ligand-conformer strategy. The Ce-NTB-rtk features a rare tetranuclear cerium cluster and 2D kgd layers pillared by a 3D rtl framework concomitant with an extraordinary (3,3,12)-c network. The compound encompasses microporous cavities replete with a nonpolar microenvironment. Gas sorption and breakthrough experiments demonstrate its superior affinity for C2H6 and C2H2 over C2H4, enabling effective single-step ethylene purification. Computational simulations reveal that preferential adsorptions are facilitated by different interaction strengths of C-H···O hydrogen bonds. The performance of Ce-NTB-rtk in separation selectivity and regeneration capacity makes it a promising candidate for sustainable and cost-effective ethylene purification, showcasing the potential of MOFs in advanced gas separation applications.

Probabilistic ductile deformation limit state prediction of monolithic exterior shear keys based on quantile regression machine learning techniques

Shear strength and ductile deformation capacity of monolithic exterior shear keys play important roles on the seismic behavior of highway bridges. Improving the ductility of the shear key through reasonable design could effectively restrict superstructure displacement and minimize damage to pier columns. However, most existing studies primarily focus on evaluating the shear strength and damage mechanisms of shear keys, with limited attention given to analytical models for assessing ductile deformation capacity. To this end, this study proposes a method that combines quantile regression and machine learning techniques to predict the ductile deformation limit states of shear keys. The proposed numerical modeling method for shear keys is validated using the experimental data on lateral load-displacement curves. On this basis, Latin hypercubic sampling and joint simulation are utilized to establish the ductile deformation limit state database. The ductile deformation limit states of shear keys are characterized by their lateral displacements in three distinct damage states. The main influencing factors of each limit states are investigated by correlation analysis. Three quantile regression machine learning models are trained and constructed to conduct point and interval prediction for the ductile deformation limit states. All three models, particularly the Gaussian process quantile regression model, are proven to demonstrate exceptional prediction accuracy and uncertainty quantification. Experimental data validation confirms that these models outperform the prediction accuracy of existing simplified models.

Geomorphological controls on estuary hydrodynamics with implications for diatom blooms in deglaciated coastal areas

Understanding local hydraulic conditions is imperative to coastal harmful algal bloom (HAB) monitoring. The research summarized herein describes how the locations and tidal phases selected for coastal hazard sampling can influence measurement results used to guide management decisions for HABs. Our study was conducted in Frenchman Bay, Maine, known for its complex deglaciated coastline, strong tidal influence, and shellfishing activities that are susceptible to problematic HABs such as those produced by some species (spp.) of the diatom genus Pseudo-nitzschia. In-situ measurements of current velocity, density, and turbulence collected over a semidiurnal tidal cycle and a companion numerical model simulation of the study area provide concurrent evidence of two adjacent counter-rotating sub-mesoscale eddies (2–4 km diameter) that persist in the depth-averaged residual circulation. The eddies are generated in the wake of several islands in an area with abrupt bathymetric gradients, both legacy conditions partly derived from deglaciation ~15 kya. Increased concentrations of Pseudo-nitzschia spp. measured during the semidiurnal survey follow a trend of elevated turbulent dissipation rates near the water surface, indicating that surface sampling alone might not adequately indicate species abundance. Additional measurements of Pseudo-nitzschia spp. from two years of weekly sampling in the region show that algal cell abundance is highest where residual eddies form. These findings provide incentive to examine current practices of HAB monitoring and management by linking coastal geomorphology to hydraulic conditions influencing HAB sampling outcomes, coastal morphometric features to material accumulation hotspots, and millennial time scales to modern hydraulic conditions.

Influence of Grid Resolution and Assimilation Window Size on Simulating Storm Surge Levels

Grid resolution and assimilation window size play significant roles in storm surge models. In the Bohai Sea, Yellow Sea, and East China Sea, the influence of grid resolution and assimilation window size on simulating storm surge levels was investigated during Typhoon 7203. In order to employ a more realistic wind stress drag coefficient that varies with time and space, we corrected the storm surge model using the spatial distribution of the wind stress drag coefficient, which was inverted using the data assimilation method based on the linear expression Cd = (a + b × U10) × 10−3. Initially, two grid resolutions of 5′ × 5′ and 10′ × 10′ were applied to the numerical storm surge model and adjoint assimilation model. It was found that the influence of different grid resolutions on the numerical model is almost negligible. But in the adjoint assimilation model, the root mean square (RMS) errors between the simulated and observed storm surge levels under 5′ × 5′ and 10′ × 10′ grid resolutions were 11.6 cm and 15.6 cm, and the average PCC and WSS values for 10 tidal stations changed from 89% and 92% in E3 to 93% and 96% in E4, respectively. The results indicate that the finer grid resolution can yield a closer consistency between the simulation and observations. Subsequently, the effects of assimilation window sizes of 6 h, 3 h, 2 h, and 1 h on simulated storm surge levels were evaluated in an adjoint assimilation model with a 5′ × 5′ grid resolution. The results show that the average RMS errors were 11.6 cm, 10.6 cm, 9.6 cm, and 9.3 cm under four assimilation window sizes. In particular, the RMS errors for the assimilation window sizes of 1 h and 6 h at RuShan station were 3.9 cm and 10.2 cm, a reduction of 61.76%. The PCC and WSS values from RuShan station in E4 and E7 separately showed significant increases, from 85% to 98% and from 92% to 99%. These results demonstrate that when the assimilation window size is smaller, the simulated storm surge level is closer to the observation. Further, the results show that the simulated storm surge levels are closer to the observation when using the wind stress drag coefficient with a finer grid resolution and smaller temporal resolution.

Proposal and Evaluation of Vertical Vibration Theory of Air Caster

Urbanization and human development have increased the exposure of seismic risk. Therefore, engineers need to develop new and more efficient technologies to protect people and objects from the disastrous consequences of earthquakes. Air casters have gained attention and have been utilized in the past decade as effective seismic vibration control devices. Although such active isolation systems perform well in mitigating horizontal input vibrations, they might cause excessive rocking motions, if not designed properly. This fact emphasizes the importance of exploring the vertical dynamic properties of air isolation systems. To gain such an understanding, this research examines and proposes a formula for the vertical stiffness and damping of air caster systems. Theoretical solutions to the vertical stiffness and damping of such systems have been explored. Computer simulations considering fluid-structure interaction have also been performed to understand the dynamic behavior of the supporting air layer. Results have been compared to validate the proposed dynamic quantities within the considered simulation range. It is also concluded that the instantaneous air layer thickness, representing the air chamber pressure, and the bearing inlet flow rate are the key factors in determining the dynamic properties of the air layer. It is concluded that to evaluate the performance of the air caster seismic isolation device and increase the probability that the qualified seismic isolation performance will be exhibited, it is necessary to investigate which parameters are greatly involved in the viscous damping coefficient and the spring constant of amass-spring-damper system equivalent to the air caster isolation system.

Passive and active field theories for disease spreading

The worldwide COVID-19 pandemic has led to a significant growth of interest in the development of mathematical models that allow to describe effects such as social distancing measures, the development of vaccines, and mutations. Several of these models are based on concepts from soft matter theory. Considerably less well investigated is the reverse direction, i.e. how results from epidemiological research can be of interest for the physics of colloids and polymers. In this work, we consider the susceptible-infected-recovered (SIR)-dynamical density functional theory (DDFT) model, a combination of the SIR model from epidemiology with DDFT from nonequilibrium soft matter physics, which allows for an explicit modeling of social distancing. We extend the SIR-DDFT model both from an epidemiological perspective by incorporating vaccines, asymptomaticity, reinfections, and mutations, and from a soft matter perspective by incorporating noise and self-propulsion and by deriving a phase field crystal (PFC) model that allows for a simplified description. On this basis, we investigate via computer simulations how epidemiological models are affected by the presence of non-reciprocal interactions. This is done in a numerical study of a zombie outbreak.

Effects of jigsaw learning strategy integrated with computer simulations on grade 10 students’ achievement and attitude and their correlations in chemistry

Effects of jigsaw learning strategy integrated with computer simulations on grade 10 students’ achievement and attitude and their correlations in chemistry

High Energy Density of Biaxially Oriented Polypropylene Film in Cryogenic Environment for Advanced Capacitor

Abstract In this paper, a method of significantly increasing the energy density of biaxially oriented polypropylene (BOPP) film by cryogenic environment has been proposed. The notable enhancements in the dielectric and energy storage performance can be attributed to precise microstructure manipulation, aimed at controlling charge injection limitations and optimizing molecular chain dynamics. The experimental results show that the maximum discharged energy density of BOPP film with thicknesses of 3.4 μm has reached 11.83 J/cm3 at -196 °C (2.9 times that at 25 °C) with a charge-discharge efficiency of 92.74%. The DC breakdown strength as high as 1120.4 kV/mm is obtained at -196 °C, exhibiting a substantial 63.7% augmentation compared to the measurement at 25 °C. Furthermore, reductions in conductance loss and capacitance loss (post self-healing testing) are realized. Mechanistic insights into the observed enhancements are investigated through computational simulations. This research provides a pivotal advancement and valuable perspective towards the development of film capacitors boasting the excellent energy storage characteristics.

Effective Dissolution of a Gaseous Odorant in Liquid Using Gas Flow

AbstractOlfactory receptors are known for their high specificity, sensitivity, and nanometer‐sized sensing element, making them ideal for in situ odorant sensor applications. However, one of the major limitations of these sensors is the requirement for an aqueous environment to maintain their function, while most odorants are poorly soluble in water. To address this issue, a microfluidic device consisting of a gas‐flow channel and a microwell is proposed that enables the effective dissolution of a gaseous odorant in an aqueous solution. Computational simulations are used to design the gas‐flow channel and the well, and the performance of the odorant dissolution is verified using the fabricated device. This study considers that convection in water induced by the gas flow enhances the dissolution of a gaseous odorant. The feasibility of the device is demonstrated for on‐site detection of a gaseous odorant. This approach facilitates the development of highly responsive and portable sensors utilizing olfactory receptors, offering a promising solution to the limitations of current odorant sensors.

Numerical and Experimental Study on Balanced Performance and Axial Stiffness of Fiber-Reinforced Rubber Pipe

Balanced fiber-reinforced rubber (FRR) pipes not only provide displacement compensation when transporting pressurized media but also prevent additional forces and displacements from being exerted on the connected pipeline system. Investigating the balanced performance of FRR pipes and the axial stiffness of balanced pipes is crucial for optimizing pipeline design and improving the reliability of pipeline systems. This paper develops a numerical model of FRR pipes that considers the nonlinearity of the rubber material and the interaction between the rubber matrix and fiber-reinforced layers. Using this model, the balanced performance of the pipe is calculated, and its axial stiffness under combined internal pressure and axial load is analyzed. Numerical results are compared with experimental data for validation. The results indicate that the pipe’s balance is achieved through the combined effects of the elongation and rotation of the reinforcing fibers and the deformation of the rubber matrix, highlighting the significant impact of the rubber matrix on the mechanical performance of the FRR pipe. Furthermore, the pipe’s balanced performance and axial stiffness are highly sensitive to the winding angle of reinforcing fibers. The proposed numerical model fills the gap in using numerical methods to evaluate the balanced performance of FRR pipes and provides valuable insights for their design and optimization.

Investigation of Convective Heat Transfer and Stability on a Rotating Disk: A Novel Experimental Method and Thermal Modeling

Experimental and numerical investigations are conducted on a rotating disk from the perspective of convective heat transfer to understand the effect of heating on the stability of flow. A non-invasive approach with a thermal camera is employed to determine local Nusselt numbers for different rotational rates and perturbation parameters, i.e., the strength of the heat transfer. A novel transient temperature data extraction over the disk radius and an evaluation method are developed and applied for the first time for the air on a rotating disk. The evaluation method utilizes the lumped capacitance approach with a constant heat flux input. Nusselt number distributions from this experimental study show that there is a good agreement with the previous experimental correlations and linear stability analysis on the subject. A significant result of this approach is that by using the experimental setup and developed approach, it is possible to qualitatively show that instability in the flow starts earlier, i.e., an earlier departure from laminar behavior is observed at lower rotational Reynolds numbers with an increasing perturbation parameter, which is due to the strength of heating. Two experimental setups are modeled and simulated using a validated in-house Python code, featuring a three-dimensional thermal model of the disk. The thermal code was developed for the rotating disks and brake disks with a simplified geometry. Experimentally evaluated heat transfer coefficients are implemented and used as convective boundary conditions in the thermal code. Radial temperature distributions are compared with the experimental data, and there is good agreement between the experiment and the model. The model was used to evaluate the effect of radial conduction, which is neglected when using the lumped capacitance approach to determine heat transfer coefficients. It was observed that the radial conduction has a slight effect. The methodology and approach used in this experimental study, combined with the numerical model, can be used for further investigations on the subject.

Anti-slosh effect of baffle configurations and air pressure on liquid sloshing in partially filled tank trucks

Abstract The phenomenon of liquid sloshing inside partially filled tank trucks adversely affects the stability of the tanktrucks. In order to mitigate the negative effects of liquid sloshing inside the tank, this study proposes several baffle configurations and investigates their anti-slosh effect on liquid sloshing. First, a numerical model of liquid sloshing is established. Then, the effectiveness of the numerical model is validated by comparing the results of free surface deformation, wall pressure, and sloshing frequency obtained from simulations and experiments under identical conditions. During the research process, it was found that the air pressure formed in locally sealed spaces within the tank also plays a positive role in suppressing liquid sloshing. The research results indicate that, under low fill volumes, baffles fixed at the bottom of the tank are more effective in suppressing liquid sloshing inside the tank, while under high fill volumes, baffles fixed at the top of the tank are more effective. Considering the tank’s airtightness, the air pressure formed in locally sealed spaces within the tank plays an important role in suppressing liquid sloshing when baffles are fixed at the top of the tank and the fill volume is high.

Computational Fluid Dynamics Simulation on Blade Geometry of Novel Axial FlowTurbine for Wave Energy Extraction

Wave energy converters (WECs) utilizing the Oscillating Water Column (OWC) principle have gained prominence for harnessing kinetic energy from ocean waves. This study explores an innovative approach by transforming the pivoting Denniss–Auld turbine blades into a fixed configuration, offering a simplified alternative. The fixed-blade design emulates the maximum pivot points during the OWC’s exhalation and inhalation phases. Traditional Denniss–Auld turbines rely on complex hub systems to enable controllable blade rotation for performance optimization. This research examines the turbine’s efficiency without mechanical actuation. The simulations were conducted using ANSYS™ CFX 2023 R2 to solve the three-dimensional, incompressible, steady-state Reynolds-Averaged Navier–Stokes (RANS) equations, employing the k-ω SST turbulence model to close the system of equations. A grid convergence study was performed, and the numerical results were validated against available experimental and numerical data. An in-depth analysis of the intricate flow field around the turbine blades was also conducted. The modified Denniss–Auld turbine demonstrated a broad operating range, avoiding stalling at high flow coefficients and exhibiting performance characteristics like an impulse turbine. However, the peak efficiency was 12%, significantly lower than that of conventional Denniss–Auld and impulse turbines. Future research should focus on expanding the design space through parametric studies to enhance turbine efficiency and power output.

Design of multi-epitope vaccine against porcine rotavirus using computational biology and molecular dynamics simulation approaches

Porcine Rotavirus (PoRV) is a significant pathogen affecting swine-rearing regions globally, presenting a substantial threat to the economic development of the livestock sector. At present, no specific pharmaceuticals are available for this disease, and treatment options remain exceedingly limited. This study seeks to design a multi-epitope peptide vaccine for PoRV employing bioinformatics approaches to robustly activate T-cell and B-cell immune responses. Two antigenic proteins, VP7 and VP8*, were selected from PoRV, and potential immunogenic T-cell and B-cell epitopes were predicted using immunoinformatic tools. These epitopes were further screened according to non-toxicity, antigenicity, non-allergenicity, and immunogenicity criteria. The selected epitopes were linked with linkers to form a novel multi-epitope vaccine construct, with the PADRE sequence (AKFVAAWTLKAAA) and RS09 peptide attached at the N-terminus of the designed peptide chain to enhance the vaccine’s antigenicity. Protein-protein docking of the vaccine constructs with toll-like receptors (TLR3 and TLR4) was conducted using computational methods, with the lowest energy docking results selected as the optimal predictive model. Subsequently, molecular dynamics (MD) simulation methods were employed to assess the stability of the protein vaccine constructs and TLR3 and TLR4 receptors. The results indicated that the vaccine-TLR3 and vaccine-TLR4 docking models remained stable throughout the simulation period. Additionally, the C-IMMSIM tool was utilized to determine the immunogenic triggering capability of the vaccine protein, demonstrating that the constructed vaccine protein could induce both cell-mediated and humoral immune responses, thereby playing a role in eliciting host immune responses. In conclusion, this study successfully constructed a multi-epitope vaccine against PoRV and validated the stability and efficacy of the vaccine through computational analysis. However, as the study is purely computational, experimental evaluation is required to validate the safety and immunogenicity of the newly constructed vaccine protein.