Experimental Simulation Research Articles

AQUILA OPTIMIZED NONLINEAR CONTROL FOR DC-DC BOOST CONVERTER WITH CONSTANT POWER LOAD

Constant power loads (CPL) can be operated by tight-controlled power electronic converters, which have negative impedance and absorb continuous power. Constant power load creates instability in an open-loop system because of its negative incremental impedance. To tackle this problem, a discrete sliding-mode (AQO-DSM) nonlinear control technique has been proposed for a DC-DC boost converter fed CPL based on Aquila optimization. In this paper, the proposed AQO-DSM controllers provide the system stability during a steady state and maintain output voltage regardless of input voltage or CPL variations. In this case, the DSM controller of a DC-DC boost converter's characteristics are adjusted using the Aquila optimization method (AQO). The Lyapunov stability concept is utilized to assess the system's overall stability. Under various system operating conditions, an experimental study and simulation are carried out to validate the proposed controller. The existing methods, such as sliding mode controller (SMC), fuzzy-based SMC (F-SMC), and super twisting algorithm (STA)-based SMC strategies, are compared with a proposed plan to demonstrate the superiority of the proposed AQO-DSMC. Simulated and experimental results have shown that the AQO-DSMC achieves the fastest convergence, the smallest steady-state, settling time under loaded conditions, and consistent chatter reduction compared with all contrasted control methods.

Vapor–liquid phase equilibrium prediction for mixtures of binary systems using graph neural networks

AbstractVapor–liquid phase equilibrium (VLE) plays a crucial role in chemical process design, process equipment control, and experimental process simulation. However, experimental acquisition of VLE data is a challenging and complex task. As an alternative to experimentation, VLE data prediction offers great convenience and utility. In this article, an artificial intelligence network is proposed to predict the temperature and the vapor phase composition of binary mixtures. We constructed a graph neural network (GNN) and designed an uncertainty‐aware learning and inference mechanism (UALF) in the prediction process. The model was tested on both a self‐constructed dataset and a publicly available dataset. The results demonstrate that the proposed method effectively reveals the phase equilibrium properties of the target data. This work presents a novel approach for predicting vapor–liquid phase equilibrium in binary systems and proposes innovative ideas for investigating phase equilibrium mechanisms and principles.

Numerical and Experimental Simulation of Supersonic Gas Outflow into a Low-Density Medium

This study is aimed at developing methods for the experimental and numerical simulation of the outflow of underexpanded gas jets into a rarefied medium. The numerical method is based on using Navier–Stokes equations in the continuum flow regime and the direct simulation Monte Carlo method in the transitional flow regime. The experimental method includes the modeling of jet flows in the LEMPUS-2 gas-dynamic setup with electron beam diagnostics for the jet density measurements. The results of the experimental modeling for the nozzles of various diameters confirm that a key parameter determining the jet structure is the Reynolds number based on the characteristic length ReL. The results of the numerical simulations agree well with the experimental data both for the maximum values of the ReL considered (approximately 30) when a barrel jet structure with Mach disks is formed and for the minimum values (approximately 4) when no Mach disks are formed. In the entire range of parameters, significant thermal nonequilibrium is observed at all jet segments where the measurements are performed.

Process Simulation and Technical Evaluation Using Water-Energy-Product (WEP) Analysis of an Extractive-Based Biorefinery of Creole-Antillean Avocado Produced in the Montes De María

The annual increase in the world’s population significantly contributes to recent climate change and variability. Therefore, researchers, engineers, and professionals in all fields must integrate sustainability criteria into their decision-making. These criteria aim to minimize the environmental, social, economic, and energy impacts of human activities and industrial processes, helping mitigate climate change. This research focuses on developing scalable technology for the comprehensive use of avocados, adhering to sustainability principles. This work presents the modeling, simulation, and the WEP (Water-Energy-Product) technical evaluation of the process for obtaining bio-oil, chlorophyll, and biopesticide from the Creole-Antillean avocado. For this, the extractive-based biorefinery data related to water, energy, and products are taken from the material balance based on experimental results and process simulation. Then, eight process parameters are calculated, and eleven technical indicators are determined. Later, the extreme technical limitations for every indicator are demarcated, and an evaluation of the performance of the indicators is carried out. Results showed that the process has a high execution in aspects such as fractional water cost (TCF) and energy cost (TCE), as well as solvent reuse during extraction processes (SRI) and production yield, noting that the mentioned indicators are above 80%. In contrast, the metrics related to water management (FWC) and specific energy (ESI) showed the lowest performance. These discoveries support the use of optimization techniques like mass process integration. The energy-related indicators reveal that the process presents both benefits and drawbacks. One of the drawbacks is the energy source due to the high demand for electrical energy in the process, compared to natural gas. The specific energy intensity indicator (ESI) showed an intermediate performance (74%), indicating that the process consumes high energy. This indicator enables us to highlight that we can find energy aspects that require further study; for this reason, it is suitable to say that there is potential to enhance the energy efficiency of the process by applying energy integration methods.

Guanidinium‐Based Covalent Organic Framework Membranes for Superior Mono‐ and Divalent Cations Separation

Biological membranes exhibit extraordinary efficiency in processing ion permeability and selectivity. However, creating artificial membranes for an ideal ion separation is still challenging due to the subtle distinctions in valence and size among different ions. In the realm of biological recognition, the ultimate selectivity of ion channels is considered to stem from the specific binding interactions and appropriate charge density. Designing artificial membranes to achieve similar performance not only helps the understanding of complex ion transport in bioprocesses but also facilitates critical industrial separations. Inspiring by the remarkable performance in biological systems, a guanidinium‐based covalent organic framework membrane is designed, which exhibits an excellent capability to recognize mono‐/divalent cations, achieving K+/Mg2+ selectivity up to 202 in a mixed salt solution. Furthermore, the membrane displays rapid ion transport owing to the uniform sub‐2 nm channels. The experimental results and molecular dynamics simulations illustrate that the charge‐assisted hydrogen bonding sites and the Cl− counter ions within 1D channels play critical roles in cations sieving. Specifically, divalent ions passing through the positively charged channels need to overcome higher energy barriers than monovalent ions. These findings offer promising avenues for the development of advanced multifunctional membranes for efficient ion separation and sustainable water‐related separations.

MXene Surface Engineering Enabling High‐Performance Solid‐State Lithium Metal Batteries

AbstractSolid polymer electrolytes (SPEs) offer inherent advantages for battery applications, such as high safety and excellent processability, but their practical use is limited by challenges like low ionic conductivity, subpar mechanical properties, and instability of the electrode/electrolyte interface. Here, novel SPEs are developed by embedding 2D MXenes decorated at the surface with methoxypolyethylene glycol chains into poly(vinylidene fluoride)‐hexafluoropropylene matrices, enhanced with succinonitrile as a plasticizer. This innovative design improves the compatibility of the modified MXene in poly(vinylidene fluoride)‐hexafluoropropylene and, together with the synergistic effects of succinonitrile, promotes the dissociation of lithium salt. The SPE achieves ionic conductivity of 1.49 × 10−4 S cm−1 at 30 °C, and a Li‐ion transference number of 0.59. These results are supported by comprehensive experimental characterization, COMSOL simulations, and DFT calculations. This SPE enables stable and reversible Li plating/stripping for over 2100 h in Li/Li symmetric cells, while fabricated Li/LiFePO4 full cells deliver a notable capacity of 135.4 mAh g−1 with an average Coulombic efficiency of 98.9% after 100 cycles at 0.2 C. Furthermore, the Li/LiNi0.6Co0.2Mn0.2O2 full cells also demonstrate a capacity of 140.5 mAh g−1 after over 200 cycles at 0.5 C, showcasing an impressive capacity retention rate of 99.6%.

Heat transfer characteristics of petroleum coke particle packed bed: An experimental and CFD simulation study

AbstractDue to the complexity of the internal pore structure of petroleum coke loose particle‐packed beds, measuring their thermal conductivity has always been a challenging problem. This work independently developed an experimental apparatus for testing the thermal conductivity of petroleum coke particle‐packed beds and constructed a forward calculation model for the heat transfer process, which was based on one‐dimensional unsteady heat transfer. Using the Sparse Nonlinear OPTimizer (SNOPT) algorithm, a mathematical relationship between the thermal conductivity λ of the coke bed, temperature T, and equivalent particle diameter dp was established through inverse modeling. Concurrently, a digital model of the petroleum coke particle packed bed was derived utilizing three‐dimensional computed tomography (CT) scanning technology, and a pore‐scale gas–solid radiation heat transfer model was formulated based on CFD simulation technology, thereby further elucidating the heat transfer mechanism within the petroleum coke particle packed bed. The research results indicate that the temperature predicted by the established thermal conductivity model aligns well with experimental data. Further CFD simulation studies demonstrate that a smaller particle size leads to a larger temperature difference between the wall and the center of the packed bed, while a higher gas velocity results in a smaller temperature difference, with a linear correlation observed between these two factors. At high temperatures, thermal radiation between particles in the porous petroleum coke‐packed bed plays a dominant role. The research outcomes can offer significant theoretical support for a profound analysis of the heat transfer behavior of petroleum coke‐packed beds within a vertical shaft calciner.

In Vitro Verification of Simulated Daily Activities Using Implant-Specific Kinematics from In Vivo Measurements

The mechanism and boundary conditions used to drive experimental joint simulators have historically adopted standardized profiles developed from healthy, non-total knee arthroplasty (TKA) patients. The purpose of this study was to use implant-specific in vivo knee kinematics to generate physiologically relevant boundary conditions used in the evaluation of cadaveric knees post-TKA. Implant-specific boundary conditions were generated by combining in vivo fluoroscopic kinematics, musculoskeletal modeling-generated quadriceps loading, and telemetric knee compressive loading during activities of daily living (ADL) to dynamically drive a servo-hydraulic knee joint simulator. Ten cadaveric knees were implanted with the same TKA components and mounted in the knee simulator to verify the resulting load profiles against reported fluoroscopic kinematics and loading captured by an ultra-congruent telemetric knee implant. The cadaveric simulations resulted in implant-specific boundary conditions, which accurately recreate the in vivo performance of the like-implanted knee, with Root Mean Square Error (RMSE) in femoral low point kinematics below 2.0 mm across multiple activities of daily living. This study demonstrates the viability of in vivo fluoroscopy as the source of relevant boundary conditions for a novel knee loading apparatus, enabling dynamic cadaveric knee loading that aligns with clinical observations to improve the preclinical development of TKA component design.

Highly efficient CO2 capture by a non-aqueous amine-based absorbent of 3 aminopropanol/polyethylene glycol 200: Experimental and computational simulation

In the present work, a novel non-aqueous 3-aminopropanol/polyethylene glycol 200 (3AP/PEG200) absorbent for efficient carbon dioxide (CO2) capture was designed using environment-benign and non-toxic polyethylene glycol 200 (PEG200) as an alternative to water. The mechanism, physical, thermodynamic, and kinetic properties of absorption process was investigated through a combination of experimental and multi-scale computational simulation approaches including molecular dynamics (MD) simulation and quantum chemical (QC) calculations. It was found that the addition of PEG200 not only enhanced the thermal stability of the absorbent, but also did not significantly increase the viscosity. In addition, kinetic studies revealed that the absorption process conforms to a pseudo-first-order equation, with the activation energy (Ea) value of 20.40 kJ/mol, significantly lower than that of the benchmark 30 % monoethanolamine (MEA) aqueous solution used in industrial CO2 capture. Furthermore, the enthalpy change (ΔH) and entropy change (ΔS) values were found to be more negative than those of other liquid absorption systems, indicating that the 3AP/PEG200 absorbent is favorable for CO2 absorption even at low partial pressures. Most importantly, the absorption system exhibited good regeneration capability, as demonstrated by five absorption–desorption cycle experiments. In conclusion, the non-aqueous 3AP/PEG200 absorbent exhibits low viscosity, high thermal stability, enhanced absorption capacity, and excellent cyclic performance, positioning it as a promising candidate for CO2 absorption in industrial applications.

Effect of pores and moisture on the mechanical properties of calcium silicate hydrate gels at mesoscale

Pores and moisture significantly influence the mechanical properties of cementitious materials. Investigating the effects of pores and moisture on the mechanical properties of calcium silicate hydrate (C-S-H) gels at the mesoscale is fundamental to understanding the multiscale behavior of these materials. In this study, mesoscopic models of C-S-H gels with varying porosities were developed using coarse-grained C-S-H nanoparticles. The potential function, describing the interaction between C-S-H nanoparticles under different humidity conditions, was derived based on the mechanical properties of C-S-H nanoparticles, the Lennard-Jones (LJ) potential, and capillary theory. Subsequently, simulations of uniaxial tensile, uniaxial compression, and shear experiments on C-S-H gels with different porosities and moisture levels were conducted. The influence of pores and moisture on the mechanical properties of C-S-H gels was analyzed using two-way analysis of variance (ANOVA) and then compared with mesoscopic influence patterns. The results showed that the mechanical properties of C-S-H gels decrease with increasing porosity and moisture at the mesoscale. And there is an interaction effect between gel pore porosity and moisture. The smaller the porosity, the more significant the weakening effect of increasing moisture on elastic parameters and strength. Conversely, the weakening effect of increasing porosity on elastic parameters and strength is more significant at lower moisture levels. The interaction between pores and moisture has a more pronounced effect on strength, which intensifies with increased moisture. The effect of porosity on the mechanical properties of C-S-H gels is consistent with macroscale studies. However, the effect of moisture on elastic parameters exhibits an opposite trend, attributed to the different mechanisms of water's influence at different scales.

Investigating the impact of cruciform stepped spoiler bars on floc formation and flocculation kinetics parameters

This paper presents a micro-vortex-strengthened hydro-cyclonic flocculation reactor (MVSR) designed with cruciform stepped spoiler bars and compares its performance with that of a traditional hydro-cyclonic reactor (HFR) through hydraulic experimental and computational fluid dynamics simulation results. The MVSR significantly enhanced floc growth, with the average size reaching 487.0 ± 16.9 μm, which was larger than that of the HFR (p < 0.05). Numerical simulations showed that the micro-vortex scale remained below 300 μm in the dense spoiler bar region (300–500 mm), promoting the aggregation of small particles. As the reactor height increased, the micro-vortex scale expanded to over 600 μm, creating favorable hydraulic conditions for floc growth. The spoiler bars also created a periodic “weak shear–strong shear” environment, enhancing the floc density and strength. Overall, the MVSR provided more optimized hydraulic conditions, significantly improving the particle flocculation efficiency compared to that of the HFR. This study offers theoretical insights into floc growth mechanisms under turbulent conditions.

Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism

Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism

An investigation of the adsorption of Congo red dye on two naturally occurring adsorbents Hydroxyapatite and Bentonite: An Experimental Analysis, DFT calculations, and Monte Carlo simulation

An investigation of the adsorption of Congo red dye on two naturally occurring adsorbents Hydroxyapatite and Bentonite: An Experimental Analysis, DFT calculations, and Monte Carlo simulation

Experimental and numerical simulation of seismic behavior of reinforced concrete frames infilled with refractory straw blocks

Recent earthquakes have highlighted the vulnerability of infilled reinforced concrete structures due to the insufficient consideration of infill masonry walls' contribution to strength and stiffness. This study presents a novel refractory straw block (RSB) designed to address these challenges and improve the seismic performance of reinforced concrete (RC) frames. Unlike traditional infills, RSB is characterized by low-elastic-modulus, low-density, and high-ductility. Quasi-static tests were performed on three types of frames: unfilled, infilled hollow grouted bricks (HGB), and infilled RSBs. Failure model, stiffness, and load-displacement response of three specimens were investigated and analyzed. The results indicate that RSBs as infill material does not alter the failure mode and constitutive relationship of bare frame, while HGBs leads to shear failure. The peak load for the specimen IF-HGB was 69.3 kN at 1.1 % drift, compared to 38.8 kN at 2.4 % drift for the specimen IF-RSB, and 36.4 kN at 2.0 % drift for the specimen BF. The strengths of specimens IF-HGB and IF-RSB were 1.90 and 1.07 times that of specimen BF, respectively. The stiffness of specimen IF-HGB was 3.7 times that of the other specimens, but its allowable displacement was only 61 % of theirs. Dynamic time-history analyses were also performed on structures with no longitudinal infill (BF), with RSBs (SBF), and with fired bricks (FBF). At the design level of rare events (magnitude 8, PGA 400 gal), severe damage occurred, but collapse was limited. When the PGA increased further, the collapse probability of model FBF rose rapidly, whereas the collapse probabilities of models SBF and BF remained low and similar. Accounting for the confining effect of walls, model FBF showed a higher probability of severe damage than models SBF and BF, particularly under minor earthquakes. The maximum inter-storey drift ratio of the model SBF and FBF were respectively 1.2 times and 1.7 times that of the model BF, which shows that straw blocks as infill can greatly avoid the effect of infill on the seismic behavior of the structure. The study also emphasized the often-overlooked confining effect of masonry on columns, which can lead to unrealistic damage assessments and seismic shear force distributions.

Experimental and molecular dynamics simulation studies on the effect of composite surfactants on the wettability of anthracite coal

In order to improve the wettability of coal bed water injection, the effects of several composite surfactants on the wettability of anthracite coal were investigated. Firstly, the wettability of different composite surfactants on anthracite was analysed by macroscopic experiments (surface tension and settling time) to determine the optimal concentration and optimal ratio of composite surfactants. Secondly, the effects of adsorption of different composite surfactants on the physicochemical properties of the coal dust surface were investigated by mesoscopic experiments (scanning electron microscopy, energy spectrometer analysis, infrared spectroscopy, X-ray electron spectroscopy and zeta potential), and the results showed that the content of hydrophilic functional groups (Si-O-Si, C-O-C, C-O and C=O) on the surface of anthracite coal after treatment with the composite surfactant increased significantly, and the surface potential value decreased significantly in absolute value, agglomerated large coal particles would be formed on the coal surface, and the cracks between coal particles were favourable for the penetration of aqueous solution. Finally, the synergistic mechanism of different composite surfactants was analysed from the perspective of microscopic molecular simulation. The results showed that the composite surfactants enhanced the interaction energy of the coal/composite surfactant/water system, improved the relative concentration distribution of the system, and increased the diffusion coefficient of water molecules. The results of the study can provide valuable guidance for the development of new composite surfactants with wetting effect, which has important application value for mine dust control.

An experimental and numerical study on chloride transport in concrete under single bending load and coastal soft soil environment

This paper presents an experimental and numerical simulation study on the corrosion of chloride ions in concrete components, using a single pre-applied bending load to represent an additional bending moment caused by an external one-off disturbance. Besides, a novel correlation testing method, the Pearson-Mutual Information (PMI) method, is proposed based on Pearson correlation coefficients and mutual information theory. The findings indicate that a significant effect on chloride ion transport is only observed when the ratio of the applied bending load to the ultimate bending load (λ) exceeds 0.3. There is a distinctly positive and nonlinear relationship between λ and free chloride concentration (CCl), the apparent chloride diffusion coefficient (Da), as well as apparent surface chloride concentration (Cs). The bivariate time-varying model developed in this study demonstrates high fitting accuracy, with simulation results that closely correspond to actual measured data, achieving a coefficient of determination (R²) of 0.98 or higher. Furthermore, a sensitivity analysis of the model input parameters indicates that Cs is more sensitive than Da, and λ is identified as the key parameter. The impacts of the interfacial transition zone (ITZ) and its diffusion coefficient (Ditz) were found to be minimal on the output of the model.

Effects of additional transmission chamber on flow dynamics of a pulsed jet in crossflow

This study examines the effects of an additional transmission chamber on a pulsed jet in crossflow using experimental and Large-eddy simulation methods, with a focus on the structural and mixing characteristics of the flow. Three pulse frequencies are selected (f = 20 Hz, 50 Hz, and 100 Hz), and the results of the model with an additional transmission chamber are compared with the round pipe model. The results show that the additional transmission chamber enhances jet penetration, diffusion, and mixing uniformity, particularly at higher pulse frequencies. The additional transmission chamber also alters the exit velocity profile, increasing peak velocity and promoting greater deflection under crossflow. These findings highlight the potential of transmission chambers to optimize pulsed jet performance in applications requiring effective mixing and penetration.

Effects of Scandium doping on the deuterium absorption and desorption behavior of titanium films

Understanding the effects of Scandium (Sc) on the hydrogen absorption and desorption capabilities and the underlying mechanisms within Ti–Sc alloys is crucial for their applications as hydrogen storage materials. In this study, we explore the influence of Sc on deuterium (D) behavior in Titanium (Ti) films through a combination of experimental characterization and theoretical simulations. The Sc-doped Ti films with different Sc ratio were prepared using magnetron sputtering. Our findings indicate that Sc doping raises the D absorption temperature from 350 °C to 500 °C, and the Sc-doped Ti deuteride films exhibit higher apparent activation energies and temperatures for D desorption. Results from both experiments and DFT calculations indicate that these phenomena are attributed to the atomic size effect, in which the larger Sc atoms reduce the Ti–H spacing, thereby strengthening the interaction between the adjacent Ti atoms and H atoms. The enhanced interaction presents a greater challenge for H atom diffusion within α-Ti and complicates the dissociation of TiH2. This study provides a vital theoretical and experimental basis for understanding the effects of Sc doping on the hydrogen absorption and desorption properties in titanium alloys.

Analysis of thermophysical properties of polyethylene glycol/SiO2/graphene shape-stabilized phase change materials through experimental research and molecular dynamics simulation

Analysis of thermophysical properties of polyethylene glycol/SiO2/graphene shape-stabilized phase change materials through experimental research and molecular dynamics simulation

Experimental and numerical simulation study on the dynamic behavior of basalt-polypropylene fibers reinforced coral aggregate concrete

This study investigates the failure mode, dynamic compressive strength, strain rate effect and critical strain of basalt-polypropylene fiber-reinforced coral concrete (BPRCAC) under impact load using a 75mm diameter split Hopkinson pressure bar (SHPB). The Holmquist-Johnson-Cook (HJC) model is modified to obtain parameters such as strain rate effect and strength based on the test results, utilizing LS-DYNA for numerical simulation analysis. The results indicated that the dynamic compressive strength and critical strain of BPRCAC significantly respond to the strain rate, increasing with the strain rate. A relationship between the dynamic increase factor (DIF) and the strain rate of BPRCAC is developed, showing that the DIF increases linearly with the decimal logarithm of the strain rate. However, the critical strain of BPRCAC increases linearly with the strain rate. The addition of basalt fiber (BF) and polypropylene fiber (PF) improves the strain rate sensitivity of the dynamic compressive strength, with increases of 19.21%, 7.37%, 22.60%, and 11.37% observed for BCAC-0.1, PCAC-0.1, BPCAC-0.1, and BPCAC-0.2, respectively, compared to CAC at a strain rate of 133−143s-1. The combined content of BF and PF has a more significant effect on the strain rate sensitivity of the critical strain, with BPCAC-0.2 exhibiting a critical strain 50.79%−74.42% higher than that of the other groups compared to CAC. The stress-strain curves and failure modes of the specimens simulated by LS-DYNA agree with the experimental results, verifying the applicability of the improved HJC model to BPRCAC.