Detailed Model Research Articles

Non-Linear Analysis in Post-Buckling Regime of a Tilt Rotor Composite Wing Structure Using Detailed Model and Robust Loading Approach

The design and development of a wing for a completely brand-new aircraft represents, in aeronautics, one of the highest challenges from an engineering point of view. The present work describes a novel methodology devoted to execute numeric simulation in a non-linear post-buckling regime to verify the composite wing compliance under the design load conditions. The procedure was developed as part of a wing design and research activity and was motivated by the need to have more realistic results, without standard conservatisms like the no-buckling up to ultimate load, to be of use for achieving further weight savings. To carry this out, it was obviously necessary to ensure that the structural integrity was also guaranteed in the post-buckling regime, above the limit load, and therefore in a highly non-linear regime. The present work illustrates a numerical approach based on non-linear finite element analysis which uses the inertia relief option in order to have a more realistic representation of the structural response of the wing in its real context. All that represents a novelty since, at present, the commercial FE codes allow us to use the inertia relief option exclusively for linear analysis. Obviously, the approach can be applied to any other structural component with similar needs. The obtained results show that the differences between linear and non-linear regime are not negligible and, above all, that it is possible to design a wing (or other structural components) considering, at the same time, the large deformation due to the post-buckling regime, the material non-linearities due to the failures and any other non-linearities in order to achieve the challenging weight requirement of the new aircraft generation.

Accelerating Electrocatalyst Innovation: High-Throughput Automated Microkinetic Modeling

To reduce energy-related emissions, we must create chemicals from carbon dioxide with renewable energy, instead of from petroleum. Designing such a process needs computer models that can describe all the chemical reactions that are happening, including those driven by electrochemistry. There may be thousands of such reactions, so we must build a tool to find them automatically. Our reaction mechanism generator for electrocatalysis will create detailed kinetic models for many electrochemical processes, but for this initial project we are targeting the reduction of carbon dioxide to produce propanol, a useful hydrocarbon product. The kinetic models will be used to simulate an electrochemical reactor, then analyzed both technically and economically to determine which catalyst materials and reactor designs are best. This will allow new catalyst materials to be discovered using powerful computers, instead of using very time-consuming and expensive experiments.Building on the state-of-the-art open-source Reaction Mechanism Generator (RMG) software [1,2], we are creating the first automated mechanism generator for electrochemical reactions on a catalyst. Supplied with a feedstock, catalyst, and conditions, it will propose a detailed kinetic model comprising hundreds of intermediate species and reactions. Reactor simulations will predict product yields as a function of feed, concentrations, and potential, allowing conditions to be optimized and the trade-off between conversion and selectivity to be investigated. In turn this could inform a detailed technoeconomic analysis, enabling catalyst materials to be screened in silico on an economic basis. Meanwhile sensitivity analysis of the simulations will select estimated parameters for refinement with DFT calculations.We must first extend RMG to allow charged species, and implement proton coupled electron transfer (PCET) reactions. We will at first use the computational hydrogen electrode model to determine the Gibbs energy of a species (and hence reaction) as a function of chemical potential. Potential-dependent kinetics will be estimated using a charge transfer coefficient model. In preliminary work with a framework like this we have constructed a reaction mechanism for carbon dioxide reduction on Cu(111) with 37 species and 292 reactions (23 of them electrochemical) [3]. The model discovered many key electrochemical pathways to reduce CO2 to experimentally observed products such as methane, methanol, formic acid, ethylene, and ethanol. Acknowledgements The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0001786. The authors thank Dr. David Farina Jr. for his significant contributions to the proof-of-concept.

Full circumferential reluctance maglev coupling for 2D proportional flow rate valve: Design, modelling and experimental validation

A novel full circumferential reluctance maglev coupling (FCRMC) is proposed in this paper, which not only meets the requirements of force transmission and valve position feedback of two-dimensional (2D) valve but also has the advantages of closed-loop magnetic circuit and high magnetic energy utilization rate. To investigate the torque-displacement characteristic of FCRMC, a detailed analytical model based on the equivalent magnetic circuit method is formulated, which considers the leakage flux effect, edge effect, and magnetic permeability nonlinearity. The effects of the inclination angle, width, air gap, and number of teeth on the torque are explored by the analytical model, and appropriate structural parameters are selected to design and manufacture the prototype. A dedicated test bench is built and the static/dynamic characteristics of FCRMC are tested. The experimental results show that the FCRMC prototype has a step velocity of 20.8 × 10−3 mm/ms, a torque-volume ratio of 8.47 × 10−3 N m/cm3, a torque-permanent magnets(PMs) volume ratio of 0.050 N m/cm3, and a step velocity-PMs volume ratio of 2.63 × 10−3 mm/ms·cm3. Finally, to verify the feasibility of the FCRMC in real work situations, the FCRMC is applied to a 2D electro-hydraulic proportional flow valve. The experimental results show that, at 15 MPa, the no-load flow of the valve is 82.4L/min, with a hysteresis of 3.8 %, a step velocity of 17.5 × 10−3 mm/ms, and amplitude and phase frequency widths of 22.4 Hz and 26.5 Hz.

Flame propagation modes for iron particle clusters in air — Part I: Transition from continuous to discrete propagation mode under weak convection effects

Iron powder can serve as an energy carrier and help generate heat and power in a clean and sustainable manner. In this paper, we analyze one of the challenges related to iron combustion: the mode of flame propagation. Depending on the conditions, an iron dust flame can propagate in either the continuous mode, with neighboring particles burning simultaneously, or in a discrete mode, with each particle burning separately, i.e. as a percolating wave. We use particle-resolved simulations including the heterogeneous reaction of iron with oxygen and detailed transport models. Simulations are carried out with multiple particles in a single row with hot gas at the inlet for initiating combustion under weak convection effects. Continuous and discrete flame propagation modes are identified and the particle distance, at which the transition from the continuous to the discrete propagation mode occurs, is calculated for different particle diameters. It is found that the transition from one mode to another occurs close to stoichiometry and the maximum flame reaction front speed is within the range of experiments with similarly sized particles. The flame propagation mode transitions to the discrete mode for larger particles at slightly lower particle distances than smaller particles due to higher thermal inertia. The discreteness parameter is modified to take into account the effect of heating from burnt particles on the unburnt ones. This results in an overall adequate prediction of the numerically found transitional distances under weak convection effects.Novelty and significance: As a carbon-free energy carrier, there is a great requirement for exploring the fundamental and application aspects of iron combustion. One critical issue for the heterogeneous combustion of iron is the mode of flame propagation. While previous studies have relied on simplified models and simplifying assumptions, in this work, we carry out detailed boundary layer resolved simulations of multiple particles with varying distances between the particles. Beyond a critical particle spacing, the mode of flame propagation transitions from the continuous mode where multiple particles burn simultaneously, to the discrete mode where the particles burn standalone. The scaling of such a transition is improved with the help of appropriate temperature based properties and the length scale. Our work is significant in understanding the fundamentals of flame propagation in iron clusters and can help in the development of Euler–Lagrangian models where tens of thousands of particles need to be simulated.

A Review of CO2 Plume Dispersion Modeling for Application to Offshore Carbon Capture and Storage

The exponential increase in greenhouse gas emissions necessitates urgent measures to mitigate climate change impacts. Carbon capture and storage (CCS) has emerged as a promising solution, capturing CO2 from industrial processes and storing it underground. However, CCS implementation poses risks that demand sophisticated modeling. This review focuses on the numerical modeling of CO2 plume dispersion from reservoir leaks during offshore CCS projects, including near- and far-field modeling and the comparison between Lagrangian and Eulerian modeling in particular. Near-field modeling examines CO2 behavior in jet plume, considering depth-related changes. Far-field modeling, employing Eulerian and Lagrangian methods, evaluates dispersion in marine environments. Case studies illustrate the complexity and uniqueness of CO2 dispersion events. The Lagrangian approach emphasizes gas bubble tracking, while the Eulerian approach employs fixed grid systems for detailed hydrodynamic modeling. Both approaches contribute valuable insights, with Eulerian models excelling in site-specific complexities and Lagrangian models offering computational efficiency. A hybrid approach may offer a comprehensive understanding of CO2 dispersion.

Numerical Two-Phase Simulations of Alkaline Water Electrolyzers

Alkaline water electrolyzers (AWE) have several advantages over other types of electrolyzers, including their high efficiency and especially their relatively low cost due to the usage of non-precious metal catalysts, such as nickel and iron, for the electrodes. Information about local quantities and physical phenomena such as the formation of gas bubbles, current densities, temperatures or local species concentrations within a running cell are important for their improvement. Multiphysical computational fluid dynamics (CFD) simulations of electrochemical components using detailed three-dimensional models can provide valuable insight on local behaviors and characteristics that are difficult or impossible to measure experimentally.This work extends the CFD library openFuelCell2 1, which has been implemented using the open-source platform OpenFOAM®, to simulate AWE cells. The model considers the major transport phenomena, including two-phase fluid flow, heat and mass transfer, electrochemical reactions, species transfer and charge transfer in the various functional regions of the cell. It employs an Eulerian-Eulerian approach to characterize the behavior of each phase comprising interphase mass transport, momentum exchange and heat transfer. Appropriate mapping functions are used to couple the physically distinct regions together. A Butler-Volmer equation characterizes the electrochemical reactions that are assumed to occur in electrodes of finite thickness.This model is used to simulate a single zero-gap AWE cell, depicted in Fig. 1, for different operating conditions such as varying temperatures and volumetric flow rates. The conducted studies provide insight into the local formation of the created gas phase (bubbles), the distribution of species within the gas and electrolyte and their impact towards the performance of the running cell. These numerically obtained results are compared to in-house available and gathered experimental data. Figure 1 demonstrates that the polarization curves obtained at various temperatures are in good agreement with the experimental data. Figure 1

Preface

The Palaeogene Skaergaard intrusion, East Greenland, has since its first description by Wager & Deer (1939) been a foremost natural laboratory for the study of low-pressure fractionation of basaltic melt. Ocean floors are composed of basalt and the processes that control compositions of basaltic melts are fundamental to the dynamics of the Earth. This special issue of GEUS Bulletin by Peter Thy, Christian Tegner and Charles E. Lesher is the most recent in a more than eighty year succession of trendsetting works on the evolution of the Skaergaard intrusion and evolution of basaltic melt. The early sample collections, housed in the universities of Oxford and Cambridge, were used for the development of fractionation models, mapping of the distribution as well as the partition of major and trace elements between melts and liquidus phases in basaltic melts. These and many other studies resulted in the monumental “Layered Igneous Rocks”, edited by L.R. Wager and G.M. Brown (Wager & Brown 1968). By the 1970s, the original collection in the Oxford University Museum of Natural History and the Sedgwick Museum of Earth Sciences, University of Cambridge had seen extensive use. The science developed and new and more detailed sampling was now required. Fieldwork and sampling in the later part of the 20th century led to a flurry of new studies by more research groups, including Neil Irvine of Carnegie’s Geophysical Laboratory and the University of Oregon group lead by Alex McBirney. Despite all the efforts, no consensus was reached on the many fundamental chemical and physical processes in basaltic magma chambers. The available collections did not provide sufficiently systematic and detailed information for the modelling of the evolution of the basaltic melt and the genesis of the precious metal deposit that had been discovered in the intrusion. Exploration drill cores offered the possibility for tight stratigraphic sampling through >1000 m of gabbro. In combination with surface sampling, a new standard profile with superior systematics could be established. In the summer of 2000, the Danish Lithosphere Centre (DLC) organised fieldwork and the transport of the drill cores to the Museum of Natural History in Copenhagen. This special issue is part of the legacy of the DLC and a fulfilment of the then envisaged potential of the Skaergaard intrusion for fundamental studies of processes in basaltic magma chambers. Thy et al. (2023, this volume) analyse and compile in unprecedented detail the variation in major and trace element compositions of bulk-rock samples and electron microprobe compositions of rock-forming minerals in the Layered Series on the floor of the intrusion. In addition, they include a wealth of information on all samples from the Skaergaard intrusion that are housed in museum, university and survey collections in Denmark, the UK and US, topographic and geological maps, aerial photographs in archives and images of thin sections used in the study. With all its data and appendices, the monograph is the most comprehensive collection of petrological information for the Skaergaard intrusion and the Layered Series on the floor of the intrusion, ever to have been made available for research. The detailed modelling presented re-evaluates petrogenetic constraints and tests petrogenetic models in the literature. The modelling is based on liquidus proportions established in experimental studies of appropriate melt compositions. Thy and co-authors conclude that evolution observed in the gabbros of the Layered Series is predominantly controlled by crystal fractionation of bulk liquid. Late in the evolution and above the boundary between Upper Zone a and b, the gabbros crystallised from ponded Fe-rich, immiscible melt. Redistribution of granophyric melts and decoupling of included and excluded trace elements, not only in bulk liquid but also in mush melts, complicates the modelling of trace element distributions in the late and evolved stages of crystallisation in the crystal mushes of the intrusion. This special issue is a treasure trove for all who study the intrusion and are searching for a data set to be matched with experimental and numeric modelling of low-pressure fractionation of basaltic melt. With this contribution, the Skaergaard intrusion continues to be a foremost natural laboratory for modelling of melts formed in solidifying basaltic magma chambers. Troels F.D. NielsenEmeritus, GEUS, Denmark

(Invited) Mixed Conduction in Ceramic Electrolytes For Intermediate-Temperature Fuel Cells and Electrolyzers

High-temperature fuel cells and electrolyzers (e.g., T > 700 ˚C) rely on oxide electrolytes such as stabilized cubic zirconia that conduct a single defect, oxygen vacancies. Intermediate-temperature electrochemical cells (e.g., T < 650 ˚C) utilize mixed conducting ceramic electrolytes, that conduct multiple defects. Operating at T < 600 ˚C facilitates lower-cost interconnect materials and balance-of-plant components, but the mixed conductor behavior can reduce fuel cell voltages and lower electrolyzer faradaic efficiencies. Predicting behavior of these mixed conductors, even at open-circuit voltage, requires modeling the coupled transport of the multiple conducting defects in the electrolyte. Detailed models of mixed conductors coupled to porous electrode models can simulate cell performance over a broad range of operating conditions. This presentation highlights models of two types of cells with mixed conducting oxide electrolytes. Firstly, gadolinium-doped ceria (GDC) primarily conducts oxygen vacancies but also some electrons via a reduced-ceria small polaron, but it performs well in intermediate temperature solid-oxide fuel cells [1]. Secondly, yttrium-doped barium zirconates (BZY) primarily conducts protons but also oxygen vacancies and small polarons, which contribute to electronic leakage. Variants of BZY electrolytes perform well in fuel cells and electrolyzers [2-4]. This paper focuses on cell-level models of these mixed-conductors and how to identify favorable regions for high performance in fuel cells and electrolyzers. Zhu, A. Ashar, R.J. Kee, R.J. Braun, G.S. Jackson, “Physics-based model to represent the membrane-electrode assemblies of solid-oxide fuel cells based on gadolinium-doped ceria,” J. Electrochem. Soc., Under revision, 2023.J. Kee, S. Ricote, H. Zhu, R.J. Braun, G. Carins, J.E. Persky, “Perspectives on technical challenges and scaling considerations for tubular protonic-ceramic electrolysis cells and stacks ,” J. Electrochem. Soc. 169:054525 (2022).Zhu, Y. Shin, S. Ricote, R.J. Kee, “Defect incorporation and transport in dense BaZr0.8Y0.2O3-d membranes and their impact on hydrogen separation and compression,” J. Electrochem. Soc., Under revision, 2023.Zhu, S. Ricote, R.J. Kee, “Thermodynamics, transport, and electrochemistry in proton-conducting ceramic electrolysis cells,” in High Temperature Electrolysis, W. Sitte and R. Merkle, Editors, IOP Publishing, 2023.

Experimental characterization of the active and passive fast-ion H-alpha emission in W7-X using FIDASIM

This paper presents the first results from the analysis of Balmer-alpha spectra at Wendelstein 7-X which contain the broad charge exchange emission from fast-ions. The measured spectra are compared to synthetic spectra predicted by the FIDASIM code, which has been supplied with the 3D magnetic fields from VMEC, 5D fast-ion distribution functions from ASCOT, and a realistic Neutral Beam Injection geometry including beam particle blocking elements. Detailed modeling of the beam emission shows excellent agreement between measured beam emission spectra and predictions. In contrast, modeling of beam halo radiation and Fast-Ion H-Alpha signals (FIDA) is more challenging due to strong passive contributions. While about 50% of the halo radiation can be attributed to passive signals from edge neutrals, the FIDA emission—in particular for an edge-localized line of sights—is dominated by passive emission. This is in part explained by high neutral densities in the plasma edge and in part by edge-born fast-ion populations as demonstrated by detailed modeling of the edge fast-ion distribution.

(Invited) New Experimental and Modelling Approaches to Predict Better Corrosion and Protection Properties of Coated Metals

The development of new materials is very time and material intensive. To assess the corrosion properties of coated metallic systems, typically accelerated laboratory corrosion tests are performed. Unfortunately, in the current state of the art there is no proven relationship between laboratory testing data and field performance data. This is particularly due to a lack of data from the field in which the key performance affecting properties are measured, and a lack of understanding of the mechanisms of failure and the absence of a detailed model that allows to predict the coating performance based on laboratory test data. The innovative goal of the project is to develop an integrated corrosion modelling tool that is reliable and predictive. Integrated means that all subsystems (metal, coating, electrolyte) and all phenomena leading to corrosion of the system (transport through the coating, interfacial (electro)chemistry, delamination) are brought together in one model. To achieve our goals, we need to use a combined experimental/finite element modelling (FEM) approach. The modelling is necessary for the quantitative description of all relevant phenomena. The experimental approach is necessary at two levels: on the one hand we need to perform experiments to gain mechanistic insight in the occurring phenomena and to determine input parameters for the modelling, on the other hand we need to do the experimental validation of the proposed model(s). We try to focus on both aspects bringing in new advanced combined electrochemical & in situ surface analysis, advanced finite element electrochemical modelling and more recently quantum chemical modelling. At the end of the presentation the recently started Horizon 2020 project VIPCOAT will be introduced. The goal of the EU-funded VIPCOAT project is to create an open innovation platform that should assist engineers in developing coating materials and constructing accelerated life test scenarios to assess their durability.Acknowledgements: FWOSBO project S000718N,Predictcorr and H2020-NMBP-TO-IND-2020,Vipcoat

An Enhanced Circumferential Winkler Contact Force Model for Cylindrical Clearance Joints

In deployable space structures, the clearance size of joints is small, and the contact between the journal and bearing should sometimes be treated as a conformal contact, resulting in the imprecision of the contact force models in evaluating contact forces. This study proposes an enhanced hybrid theoretical and numerical contact force model to calculate the clearance joints’ contact force. Firstly, a basic formula of a dimensionless contact force is proposed, and an optimized surrogate function of the shape correction coefficient is obtained using finite element method (FEM) and response surface method (RSM). Then, the proposed model is validated by comparing it with various contact force models. Finally, this paper discussed the applicability of the proposed model in detail. These results indicate that the dimensionless expression of the proposed model is reasonable and can reasonably describe the relationship between contact force and penetration depth. The proposed model has been proven to have an excellent correlation with FEM and a minor relative error. The application scope of the proposed model is unlimited to the clearance size and the joint size. The proposed model provides a foundation for accurate impact models and is vital for the structural dynamic problems of high-precision space structures.

The crustal structure of the Longmenshan fault zone and its implications for seismogenesis: new insight from aeromagnetic and gravity data

Abstract. Although many geophysical models have been proposed in the Longmenshan fault zone (LFZ) and its surrounding areas, the deep structure of the seismic gap and its constraint of the Wenchuan and Lushan earthquakes remain uncertain. Based on the compiled aeromagnetic data and Bouguer gravity data, we have tried to create a more detailed and reasonable magnetic and density model using 2D forward modeling and 3D inversion and made the deep structure of the LFZ visible. The research shows that structure is heterogenous across the LFZ. The earthquake epicenters are located in regions with high-magnetic anomalies and gravity gradients that are associated with rigid blocks that were likely to accumulate stress. However, the seismic gap shows low-magnetic anomalies and transition of gravity anomalies related to a weak zone. The Sichuan Basin has two NE-trending banded high-magnetic blocks extending beneath the LFZ that firmly support the idea that the crust of the Sichuan Basin has subducted downward the LFZ. More importantly, the basement subducts to approximately 33 km west of the Wenchuan–Maoxian fault, with a low dip angle beneath the middle segment of the LFZ, whereas the distance decreases to approximately 17 and 19 km under the southern segment. Thus, the crust of the Sichuan Basin beneath the middle segment extends farther than that beneath the southern segment, with the seismic gap as the transition zone. Therefore, we propose that the structural heterogeneity of the basement on the western margin of the Sichuan Basin may be the main reason for the different focal mechanisms and geodynamics of the Wenchuan and Lushan earthquakes.

Hybrid robust-stochastic optimal scheduling for multi-objective home energy management with the consideration of uncertainties

Home energy management systems (HEMS) have transformed the traditional structure of electricity consumption on the customer side and facilitate real-time interaction between the customers and the grid. However, the HEMS scheduling is currently challenged by a variety of uncertainties, including photovoltaic (PV) output, electric vehicle (EV) charging/discharging behavior, and real-time pricing (RTP), which can seriously impact home equipment scheduling and critical objectives like total cost and users' comfort. Therefore, a hybrid robust-stochastic (HRS) optimization approach for multi-objective home energy management with the consideration of uncertainties and users' comfort has been proposed in this paper. Firstly, a detailed classification and modeling of the loads in the household are carried out to facilitate the exchange between the user-side resources and the grid in a benchmark based on RTP. Then the stochastic charging/discharging behavior of EV is modeled by stochastic optimization (SO) methods, and uncertainties in PV production and RTP are modeled by robust optimization (RO) methods, making full use of the flexibility of various uncertainty parameters. Meanwhile, the users' requirements for comfort are considered, and a multi-objective function for the economy and comfort of the HEMS is established. Finally, the effectiveness of the proposed method has been verified by case studies. The results show that the proposed HRS is effective to deal with different levels of the uncertainty parameters and ensures the users' comfort requirements in home energy system. Moreover, the users can make trade-offs between various levels of robust decisions according to their needs of economic and comfort level, thus obtaining a variety of electricity consumption decisions.

Beyond the walls: the design and development of the Petralona Cave virtual museum utilising 3D technologies

The Petralona Cave, which local inhabitants discovered by chance in 1959, is a remarkable natural and cultural landmark close to the village of Petralona, in the Chalkidiki peninsula of Greece. The site has gained global recognition for the discovery of a remarkably well-preserved Palaeolithic human skull, unearthed in 1960; it also holds archaeological and palaeontological significance. In this paper, the researchers introduce the Petralona Cave Virtual Museum: an innovative project whose mission is to increase public awareness and comprehension of the site. Our approach goes beyond mere replication of the physical museum located close to the cave; instead, the objective is to create an independent and comprehensive experience that is accessible to all visitors, irrespective of their ability to visit the site in person. Our methodology involved the documentation of the site and its history, analysis of user requirements, development of use cases to steer the design process, as well as architectural designs creation, itineraries and findings digitisation, and architectural structure finalisation. The Virtual Museum provides a well-organised frame structure that serves as an efficient gateway to the content, making navigation easy for visitors. Thanks to various presentation methods, including videos, high-quality images, interactive maps, animated content, interactive 3D models, plus searchable item libraries, among others, users are empowered to create a highly personalised navigation plan; thus the Virtual Museum experience is comparable to visiting the physical museum or cultural site. Cutting-edge digitisation techniques were employed to create highly detailed 3D models of the site. The Petralona Cave Virtual Museum is expected to offer an immersive experience, engaging diverse audiences; the interactive and educational exploration provides highly innovative access to archaeological knowledge. The visibility of the Petralona site is amplified and there is a significant contribution to knowledge dissemination about this important cultural heritage site.

INCHEM-Py v1.2: a community box model for indoor air chemistry

Abstract. The Indoor CHEMical model in Python, INCHEM-Py, is an open-source and accessible box model for the simulation of the indoor atmosphere and is a refactor (rewrite of source code) and significant development of the INdoor Detailed Chemical Model (INDCM). INCHEM-Py creates and solves a system of coupled ordinary differential equations that include gas-phase chemistry, surface deposition, indoor–outdoor air change, indoor photolysis processes and gas-to-particle partitioning for three common terpenes. It is optimised for ease of installation and simple modification for inexperienced users, while also providing unfettered access to customise the physical and chemical processes for more advanced users. A detailed user manual is included with the model and updated with each version release. In this paper, INCHEM-Py v1.2 is introduced, and the modelled processes are described in detail, with benchmarking between simulated data and published experimental results presented, alongside discussion of the parameters and assumptions used. It is shown that INCHEM-Py achieves excellent agreement with measurements from an experimental campaign which investigate the effects of different surfaces on the concentrations of different indoor air pollutants. In addition, INCHEM-Py shows closer agreement to experimental data than INDCM. This is due to the increased functionality of INCHEM-Py to model additional processes, such as deposition-induced surface emissions. A comparative analysis with a similar zero-dimensional model, AtChem2, verifies the solution of the gas-phase chemistry. Published community use cases of INCHEM-Py are also presented to show the variety of applications for which this model is valuable to further our understanding of indoor air chemistry.

Optimizing LSTM with multi-strategy improved WOA for robust prediction of high-speed machine tests data

LSTM networks are popular for predicting data with nonlinear and temporal properties. However, it is difficult to select optimal hyperparameters using empirical methods, which can significantly affect their performance and modeling time. To address this, we propose a novel hybrid model called CMAL-WOA-LSTM (CWLM), which utilizes the multi-strategy improved whale optimization algorithm (WOA) to optimize three key hyperparameters of LSTM. Four modifications are introduced to improve the performance of WOA. Circle chaotic map is used for population initialization, and a modified dynamic backward learning strategy improves population diversity. A nonlinear function optimizes iterations to allow global exploration and faster convergence. Lévy Flight updates of feasible solutions using random walks are carried out near the optimal value for each iteration. By conducting benchmarks and comparative analysis, we illustrate the effectiveness and rationale behind the four improvements. Subsequently, we explain our optimization ideas for constructing hybrid models, highlighting their distinctions from traditional deep learning approaches. Moreover, we provide detailed modeling steps for CWLM and elaborate on the relationships of each part within the model. CWLM is compared with five other models using milling force data and wear data from high-speed machine tests. Root Mean Square Error, Mean Absolute Error, Mean Absolute Percentage Error, R-Squared, and computational time are used as error metrics. The results show that CWLM outperforms other models in terms of prediction performance and robustness. CWLM demonstrates improved prediction performance and robustness, making it applicable in a wide range of applications that use LSTM for data prediction.

Optimization of power allocation for the multi-stack PEMEC system considering energy efficiency and degradation

With the large-scale application of the proton exchange membrane electrolysis cell (PEMEC), the power allocation of the multi-stack PEMEC system has attracted ever-growing attention. However, fluctuating power significantly affects the lifetime and energy efficiency of the system. In this work, a power allocation strategy of the system is proposed based on detailed modeling and characteristics analysis. A complete model of PEMEC is developed considering bubble coverage for research of operating characteristics. To analyze the energy efficiency characteristics of the system, a power model of the PEMEC stack is established. A mathematical method to real-time obtain the frontier of optimal energy efficiency of stacks is also proposed. The degradation model of the proton exchange membrane is developed to determine the safe operation boundary. And then considering the operating status, voltage degradation is introduced to characterize the degradation of PEMEC dynamically. Finally, a power allocation strategy is proposed considering the system's energy efficiency and degradation. Furthermore, a composite revenue function is presented to compare the performance of different power allocation strategies. The results show that the system has the highest consolidated revenue under the proposed strategy. Current work is conducive to the popularization and generalization of the multi-stack PEMEC system.

Experimental study on fatigue performance of double welded orthotropic steel bridge deck

Fatigue cracks which develop at multiple locations of orthotropic steel bridge decks (OSD) seriously deteriorate the safety and durability of steel bridges. U-rib fabricated using the double-sided penetration welding technique have been practically applied in bridges, but the fatigue performance of this type of U-rib has not been systematically studied. This study conducts fatigue tests on large-scale models of various fatigue details in the diaphragm area of orthotropic steel bridge decks with double-sided welds, obtaining the fatigue vulnerable locations and dominant cracking modes in the diaphragm area. The evolution law of out-of-plane deformation of diaphragm is clarified. The distribution characteristics of residual stress at the arched opening region and fatigue failure modes are acquired. Experimental results show that the interior weld toe of the U-rib-to-top-plate joint is the most fatigue-vulnerable zone, with a fatigue strength of 53.6 MPa. New fatigue cracks initiated from the weld toe of the top plate of the inner side of the U-rib or the weld toe of the U-rib perpendicularly or obliquely intersecting the longitudinal weld along 45° were found. After 10 million loading cycles, the residual stress in the arc-shaped opening area of the diaphragm reached 90–145 MPa, and the residual stress was higher where curvature of the opening was larger. The arc-shaped incision was in a circling state of tension and compression. It was also found that fatigue cracks that initiated from the weld toe of the diaphragm extended along the weld toe for some length before propagating into the diaphragm.

Experimental and kinetic modeling study of acetic acid oxidation and hydrolysis in supercritical water

The oxidation and hydrolysis of 0.11–0.14 M acetic acid in supercritical water (SCW) have been investigated at temperatures of 773–873 K and a pressure of 25.0 MPa in a flow reactor. CO and CO2 were the main products at oxygen-rich conditions. For hydrolysis experiments, CH4 and CO2 were produced in nearly equal amounts while the yield of CO was negligibly small. A detailed chemical kinetic model was developed by revising the kinetic parameters of key elementary reactions. The model performance was evaluated by comparison to the present data as well as data from literature. The model predicted the kinetic behavior of acetic acid oxidation fairly well, despite of slight underprediction of CO and overprediction of CH4. It also reproduced satisfactorily the species concentrations during acetic acid hydrolysis at high temperatures. Based on the model, kinetic analyses were further conducted to identify important elementary steps and to infer reaction mechanisms.

Multi-speciation and ignition delay time measurements of ammonia oxidation behind reflected shock waves

Ammonia (NH3) oxidation was studied using emission and laser absorption diagnostics in a shock tube. Experiments were carried out using stoichiometric mixtures of NH3 and O2 highly dilute in Ar seeded with CO2 at post-reflected-shock conditions from 1700–2500K near 2atm. Five optical diagnostics in the infrared (IR), visible, and ultraviolet (UV) were implemented to measure NH3 (before and after shock-heating), NO, electronically excited amino radicals (NH2∗), electronically excited hydroxyl radicals (OH∗), and temperature during oxidation. To mitigate mixture uncertainty due to NH3 adsorption, a scanned-wavelength laser absorption diagnostic near 10.4μm was developed to measure initial NH3 concentration. A two-color, fixed-wavelength laser absorption diagnostic near 225 nm was developed to measure quantitative NO and NH3 time-histories. A detailed spectroscopic model of the NO A2Σ+←X2Π system was used to provide NO absorption cross-sections at both wavelengths, and NH3 absorption cross-sections were measured at the conditions of interest. Emission from NH2∗ near 600 nm was collected to provide qualitative insight into radical formation prior to ignition, and emission from OH∗ near 308 nm was used to determine ignition delay times (IDTs). A two-color, fixed-wavelength laser absorption diagnostic at 4.17μm and 4.19μm was developed to measure temperature using small quantities of seeded CO2. Measured time-histories are compared against predictions from two kinetic models. Experimental results and model predictions show several discrepancies, both in terms of timescales and absolute quantities. Sensitivity analysis shows that the reactions H + O2⇌ O + OH, NH3 + M ⇌ NH2 + H + M, and NH3 + H ⇌ NH2 + H2 are dominant across all conditions, and that NH3 pyrolysis reactions in general drive much of the chemistry. Direct, low-scatter rate constant measurements of the NH3 + M ⇌ NH2 + H + M reaction and additional multi-speciation measurements of NH3 pyrolysis and oxidation at combustion-relevant temperatures and pressures are recommended.Novelty and significance statementThe novelty of this work is exemplified most strongly by the use of UV laser absorption diagnostics to measure NH3 and NO during high-temperature oxidation of NH3. Simultaneous measurements of temperature via CO2 laser absorption at two wavelengths and light emission from NH2∗ and OH∗ are also novel. Simultaneous, time-resolved, quantitative measurements of NH3, NO, and temperature and qualitative measurements of NH2∗ and OH∗ light emission are of significant utility as a model validation-suited data set. Additionally, the data presented herein and the associated findings provide evidence of current chemical kinetic model deficiencies pertaining to NH3 chemistry and suggest avenues for model improvement.