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At least 325 records · Page 18

Columnar Grain-driven Plasticity and Cracking in Nanotwinned FCC Metals

The mechanisms of strengthening and plasticity in columnar-grained metals with preferentially oriented nano-sized twins have been examined traditionally by considering dislocation processes, but rarely from the perspective of grain boundary (GB) deformation. Here, the effects of GB strain accommodation on plastic deformation in four different columnar-grained nanocrystalline nanotwinned (nt) face-centered-cubic metals (Cu, Ag, Al, and Ni) were studied by large-scale molecular dynamics simulations. It is observed that in tensile deformation parallel to coherent twin boundaries (CTBs), the dislocation mechanisms in each metal are identical and associated with GB emissions of jog and threading dislocations at small and large CTB spacings, respectively. However, CTB strengthening effects are increasingly more pronounced in columnar-grained nt metals as their shear modulus increases, which is rationalized by the dependence of GB stress concentrations on twin size, metal type and strain rate. Also, while flow stresses in nt-Cu, nt-Ag, and nt-Al metals increase linearly with decreasing CTB spacing, a maximum strength limit is reached in nt-Ni below a critical CTB spacing of 6 nm. The strength limit in nt-Ni results from columnar GB cracking induced by prominent GB sliding. For columnar-grained microstructures, GB sliding is equivalent in nt-Ag and nt-Al and slightly lower in nt-Cu but markedly higher in nt-Ni. These findings underscore the importance of new GB deformation mechanisms on plasticity and fracture in columnar-grained nt metals and enrich our understanding of CTB strengthening in fcc metals synthesized in the literature.

36 MATERIALS SCIENCE↗

Morphotype-resolved characterization of microalgal communities in a nutrient recovery process with ARTiMiS flow imaging microscopy

Microalgae-driven nutrient recovery represents a promising technology for phosphorus removal from wastewater while simultaneously generating biomass that can be valorized to offset treatment costs. As full-scale processes come online, system parameters including biomass composition must be carefully monitored to optimize performance and prevent culture crashes. In this study, flow imaging microscopy (FIM) was leveraged to characterize microalgal community composition in near real-time at a full-scale municipal wastewater treatment plant (WWTP) in Wisconsin, USA, and population and morphotype dynamics were examined to identify relationships between water chemistry, biomass composition, and system performance. Two FIM technologies, FlowCam and ARTiMiS, were evaluated as monitoring tools. ARTiMiS provided a more accurate estimate of total system biomass, and estimates derived from particle area as a proxy for biovolume yielded better approximations than particle counts. Deep learning classification models trained on annotated image libraries demonstrated equivalent performance between FlowCam and ARTiMiS, and convolutional neural network (CNN) classifiers proved significantly more accurate when compared to feature table-based dense neural network (DNN) models. Across a two-year study period, Scenedesmus spp. appeared most important for phosphorus removal, and were negatively impacted by elevated temperatures and increase in nitrite/nitrate concentrations. Chlorella and Monoraphidium also played an important role in phosphorus removal. For both Scenedesmus and Chlorella, smaller morphological types were more often associated with better system performance, whereas larger morphotypes likely associated with stress response(s) correlated with poor phosphorus recovery rates. Furthermore, these results demonstrate the potential of FIM as a critical technology for high-resolution characterization of industrial microalgal processes.

59 BASIC BIOLOGICAL SCIENCES↗

Retreat and Regrowth of the Greenland Ice Sheet During the Last Interglacial as Simulated by the CESM2‐CISM2 Coupled Climate–Ice Sheet Model

Abstract During the Last Interglacial, approximately 129 to 116 ka (thousand years ago), the Arctic summer climate was warmer than the present, and the Greenland Ice Sheet retreated to a smaller extent than its current state. Previous model‐derived and geological reconstruction estimates of the sea‐level contribution of the Greenland Ice Sheet during the Last Interglacial vary widely. Here, we conduct a transient climate simulation from 127 to 119 ka using the Community Earth System Model (CESM2), which includes a dynamic ice sheet component (the Community Ice Sheet Model, CISM2) that is interactively coupled to the atmosphere, land, ocean, and sea ice components. Vegetation distribution is updated every 500 years based on biomes simulated using a monthly climatology to force the BIOME4 equilibrium vegetation model. Results show a substantial retreat of the Greenland Ice Sheet, reaching a minimum extent at 121.9 ka, equivalent to a 3.0 m rise in sea level relative to the present day, followed by gradual regrowth. In contrast, a companion simulation employing static vegetation based on pre‐industrial conditions shows a much smaller ice‐sheet retreat, highlighting the importance of the changes in high‐latitude vegetation distribution for amplifying the ice‐sheet response.

54 ENVIRONMENTAL SCIENCES↗

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nonlocal Kernel Network (NKN): a Stable and Resolution-Independent Deep Neural Network.

Neural operators have recently become popular tools for designing solution maps between function spaces in the form of neural networks. Differently from classical scientific machine learning approaches that learn parameters of a known partial differential equation (PDE) for a single instance of the input parameters at a fixed resolution, neural operators approximate the solution map of a family of PDEs [6, 7]. Despite their success, the uses of neural operators are so far restricted to relatively shallow neural networks and confined to learning hidden governing laws. In this work, we propose a novel nonlocal neural operator, which we refer to as nonlocal kernel network (NKN), that is resolution independent, characterized by deep neural networks, and capable of handling a variety of tasks such as learning governing equations and classifying images. Our NKN stems from the interpretation of the neural network as a discrete nonlocal diffusion reaction equation that, in the limit of infinite layers, is equivalent to a parabolic nonlocal equation, whose stability is analyzed via nonlocal vector calculus. The resemblance with integral forms of neural operators allows NKNs to capture long-range dependencies in the feature space, while the continuous treatment of node-to-node interactions makes NKNs resolution independent. The resemblance with neural ODEs, reinterpreted in a nonlocal sense, and the stable network dynamics between layers allow for generalization of NKN’s optimal parameters from shallow to deep networks. This fact enables the use of shallow-to-deep initialization techniques [8]. Our tests show that NKNs outperform baseline methods in both learning governing equations and image classification tasks and generalize well to different resolutions and depths.

97 MATHEMATICS AND COMPUTING↗

Coastal Wetland Carbon Processes in a Warmer Climate (Final Report)

Coastal wetlands are global hotspots of carbon storage. Marshes, mangroves, and seagrass meadows account for about half of the total marine soil carbon budget and bury carbon at rates roughly equivalent to terrestrial forests despite occupying just 2.5% of Earth’s land area. Coastal wetlands have recently been recognized as important for storing carbon, but the future sink strength and carbon stock stability of these systems is uncertain because global change drivers such as temperature and elevated CO 2 disturb the complex ecology that drives high rates of soil carbon sequestration. The dynamics of coastal wetland carbon pools are not presently represented in earth system models. Our goals are to understand the influence of warming and elevated CO 2 on C cycling and to forecast the stability of tidal wetland soil carbon pools at the terrestrial-aquatic interface. We designed and implemented a novel field manipulation of elevated CO 2 and temperature and operated it from 2016 to 2020. We learned that plant communities and microbial communities respond differently to rising temperature, and that the net effects of these responses means that a modest amount of warming will increase tidal marsh carbon sequestration, while warming above that level will diminish the potential for additional carbon sequestration. In mathematical terms the system showed non-linear responses which are important for building forecast models.

54 ENVIRONMENTAL SCIENCES↗

Flame Flashback Investigations in Hydrogen-Enriched Low Swirl Burner using High-Speed Hydroxyl Planar Laser-Induced Fluorescence

Hydrogen/ Hydrogen-rich flame is a potential strategy to reduce carbon emissions for the development of next-generation lean premixed combustors. However, the higher flashback propensity with hydrogen-enrichment owing to faster chemical kinetics is one of the key challenges in existing natural gas turbine combustors. In this study, the fundamentals of stabilized flame dynamics and flashback events in a premixed low swirl burner (LSB) configuration are visualized experimentally using nanosecond (ns)-based high-speed hydroxyl radical planar laser-induced fluorescence (OH-PLIF). The LSB has an optically accessible pre-mixing tube allowing laser diagnostic investigation of flashback events. The inlet conditions are varied systematically with respect to pre-mixer velocities, flame equivalence ratio (ϕ), and hydrogen content and OH-PLIF characterization is performed in stable flame at 20 kHz repetition rate. An increase in flashback propensity is observed with increasing ϕ, hydrogen content, and decreasing V via detailed investigation of flame lift-off length (L) above the burner rim. Flashback ϕ investigations show an expected linearly increasing trend with decreasing hydrogen content and increasing V for each swirler studied and the results agree well with detailed L investigations in stable flame configuration. The propagating flame anchored likely on the back side of the perforated plate within 30-40 ms of the entrance forming the distorted conical flame front.

Parajuli, Pradeep↗

Dynamics of Liquid–Liquid Phase Separation in Submicrometer Aerosol

Nanoscale materials, when compared to their bulk components, possess unique properties. In particular, shifts in phase transitions can occur for submicron particles. For instance, small particles do not undergo the process of liquid-liquid phase separation (LLPS). LLPS has applications in emulsions such as Janus particles, controllable morphology to create drug-rich phases during drug delivery, and is often observed in atmospheric aqueous aerosol particles. In atmospheric particles, LLPS is tracked as a function of particle water activity, which is equivalent to the relative humidity (RH) at equilibrium. We probed three organic/inorganic aerosol systems in the range of RH over which phase separation occurs (SRH). Our findings indicate that SRH for submicron aerosol particles is lower than for micron-sized droplets. These findings show that it may be necessary to update the representation of phase transitions in aerosol particles in climate models. The vast majority of organic/inorganic aerosol particles have submicron diameters, and a decrease in SRH for submicron particles indicates that the current estimation of phase separated aerosols may be overestimated. Furthermore, understanding the properties of LLPS at the nanoscale can provide key parameters to describe these systems and may lead to better control of phase separation in submicron particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nonlinear controller for nonlinear wave energy converters

The present invention is directed to a nonlinear controller for nonlinear wave energy converters (WECs). As an example of the invention, a nonlinear dynamic model is developed for a geometrically right-circular cylinder WEC design for the heave-only motion, or a single degree-of-freedom (DOF). The linear stiffness term is replaced by a nonlinear cubic hardening spring term to demonstrate the performance of a nonlinear WEC as compared to an optimized linear WEC. By exploiting the nonlinear physics in the nonlinear controller, equivalent power and energy capture, as well as simplified operational performance is observed for the nonlinear cubic hardening spring controller when compared to an optimized linear controller.

Wilson, David G.↗

Cesium Removal and Hydraulic Performance Comparisons of CST Ion Exchange Media Batches in Support of the Tank Closure Cesium Removal Project - 20522

Three batches of Crystalline Silicotitanate (CST) ion exchange media have been evaluated for cesium removal efficiency from a Savannah River Site (SRS) High Level Waste (HLW) supernate simulant in support of the Tank Closure Cesium Removal (TCCR) Project, which involves at-tank column waste treatment. Results will be utilized to select the CST media batch to be added to the next TCCR unit columns. Two of the CST media samples were recent production batches and the third was an archived batch studied extensively at SRS nearly two decades ago. The archived CST batch had a significantly smaller average particle diameter than more recent batches. Small-scale (∼23 mL), side-by-side column tests were conducted at 35 deg. C with each of the CST batches using the same simulant at flow rates near 1.2 mL/min (3.0-3.4 CST bed volumes/hr). The cesium ion exchange column performance results were lower than expected for all three CST batches, but the data indicated that 30% more simulant volume and 40% more equivalent CST bed volumes of solution can be processed with the older CST batch prior to reaching the 50% cesium breakthrough point than can be processed with the newer CST batches. Hydraulic evaluations of the CST columns were also conducted in simulant at 24 deg. C to determine the impact of the different particle size distributions and associated bed porosities on frictional pressure drop under dynamic flow conditions. Higher differential pressure drops were observed with the archived CST batch relative to recent production batches, due to the smaller particle size distribution and the packing characteristics of the archived batch. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Electromechanical memcapacitor model offering biologically plausible spiking.

In this article, we introduce a new nanoscale electromechanical device - a leaky memcapacitor - and show that it may be useful for the hardware implementation of spiking neurons. The leaky memcapacitor is a movableplate capacitor that becomes quite conductive when the plates come close to each other. The equivalent circuit of the leaky memcapacitor involves a memcapacitive and memristive system connected in parallel. In the leaky memcapacitor, resistance and capacitance depend on the same internal state variable, which is the displacement of the movable plate. We have performed a comprehensive analysis showing that several types of spiking observed in biological neurons can be implemented with the leaky memcapacitor. Significant attention is paid to the dynamic properties of the model. As in leaky memcapacitors the capacitive, leaking resistive, and reset functionalities are implemented naturally within the same device structure, their use will simplify the creation of spiking neural networks.

Zhang, Zixi↗

Spherically expanding flame in silane–hydrogen–nitrous oxide–argon mixtures

The effect of silane addition on the laminar flame speed ($S^0_u$) of flames propagating in hydrogen–nitrous oxide–argon mixtures has been investigated experimentally for the first time using the spherically expanding flame technique in a constant volume combustion chamber. Replacing hydrogen by silane and maintaining the equivalence ratio constant, much higher flame speeds, explosion peak pressures, and pressure rise coefficients were measured. A previously developed detailed reaction model has been updated based on ab initio thermodynamic properties calculations and collision limit violation analysis. The improved reaction model demonstrates encouraging performance in predicting the flame speed, with a mean absolute error below 11%. To explain the effect of silane addition on the flame dynamics, a number of parameters have been calculated including OH and H rate of production, heat release rate per reaction, and sensitivity coefficient on . The dynamics of freely propagating flames in SiH 4 –H 2 –N 2 O–Ar mixtures is essentially controlled by reactions of the H–O–N chemical system: N 2 O+H=N 2 +OH, OH+H 2 =H 2 O+H, and N 2 O(+M)=N 2 +O(+M). Whereas silane addition does not influence much the rate of production of OH, it significantly modifies that of H with a number of pyrolytic chemical pathways of silicon hydrides, such as SiH+H 2 =SiH 2 +H and Si+H 2 =SiH+H, which act as sink of H atom as they proceed in the backward direction. The reactions forming SiO(s) and SiO 2 (s), such as SiO+OH=SiO 2 (s)+H and 2SiO=2SiO(s), are exothermic and significantly contribute to the temperature increase. The adiabatic, constant pressure flame temperature for mixture containing silane is significantly higher, up to several 100’s K. The increase of induced by silane addition seems to be mostly related to the large increase of the flame temperature which leads to higher energy release rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CFD modeling of non-catalytic, partial-oxidation engine reformer for flare mitigation

Flaring associated natural gas is commonly employed in the oil and gas industry to reduce methane (CH 4 ) emissions but generates carbon dioxide (CO 2 ) and harmful pollutants, significantly contributing to air pollution and posing risks to public health. To mitigate this impact, M2X Energy Inc. has developed a small-scale, modular gas-to-methanol system. This system features an engine reformer that performs fuel-rich partial oxidation of wellhead gas to produce syngas—a mixture of carbon monoxide (CO) and hydrogen (H 2 )—followed by a downstream reactor for methanol synthesis. This study focused on computational fluid dynamics (CFD) modeling of the engine reformer to simulate partial oxidation chemistry, predict the rich-burn operating limit, and assess syngas quality, ultimately aiding in design and operational optimization. The CFD model, developed within a Reynolds-Averaged Navier-Stokes (RANS) turbulence framework, incorporated sub-models for turbulent combustion, a chemical mechanism with polycyclic aromatic hydrocarbon (PAH) pathways, and soot emissions to accurately capture the fuel-rich, turbulent jet ignition and combustion processes. Model validation against experimental data showed good agreement across pre- and main-chamber pressures, apparent heat release rates, and exhaust gas concentrations of key species (H 2 , CO, CO 2 , CH 4 ) for varying intake equivalence ratios. Here, the model identified a rich-burn operating limit near a fuel-air equivalence ratio of 2.35, consistent with experimental observations. Furthermore, syngas quality analysis revealed that extending the rich-burn limit through engine reformer optimization could enhance syngas production, contributing to higher methanol synthesis efficiency.

Computational Fluid Dynamics↗

Improvements to the Modeling of the TREAT Reactor and Experiments

This paper summarizes the latest improvements and lessons learned from the modeling and simulation of the transient test reactor at Idaho National Laboratory using the MAM- MOTH reactor physics application. MAMMOTH is a MOOSE-based, Finite Element Method application that specializes in the analysis of the spatial dynamics behavior of nuclear reactors. Since early 2018 several transient tests have been conducted at TREAT, thus providing the opportunity to apply and benchmark modern modeling and simulation tools. MAMMOTH was used to provide predictions of the power coupling factor between the core and the experiment for various experiments. Even though the power coupling factor predictions agree very well with the experimental data, within the bounds of the experimental uncertainty, one shortcoming was the underprediction of the total energy deposited in the core and in the experiment. Determination of the sources for this discrepancy are ongoing, but several key problems have been identified and resolved, thus providing valuable insights for future research. This paper discusses several of these lessons learned. First, the heat capacity data for the TREAT fuel has some significant problems due to limitations of the measurement techniques used circa 1960s. The sensitivity of the peak power and the total energy deposition to various representations of the heat capacity is approximately 5%. Second, the effects of the biological shield and thermal column on the modeling of the core are non-negligible, since they affect the mean generation time and the effective reflection of neutrons back into the core, which is suspected to be important during the core heat up. Matching the reactor period resolves the fact that the reduced spatial domain used in the MAMMOTH model underpredicts the mean generation time. The neutron reflection from these regions is marginally improved with the use of an albedo boundary condition. Third, modeling of the control rod movement with a multi-scheme method is introduced and its current limitations are exposed. Fourth, we explore the effects of using a homogenized model with Superhomogenization equivalence and how that differs from fully heterogeneous simulations. Finally, the energy condensation effects for this graphite core are significant. Solutions with 10 and 26 energy groups show the benefits of using a finer coarse group structure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Anomalously high elastic modulus of a poly(ethylene oxide)-based composite electrolyte

The practical use of lithium metal anodes in solid-state batteries requires a polymer membrane with high lithium-ion conductivity, thermal/electrochemical stability, and mechanical strength. The primary challenge is to effectively decouple the ionic conductivity and mechanical strength of the polymer electrolytes. We report a remarkably facile single step synthetic strategy based on in-situ crosslinking of poly(ethylene oxide) (xPEO) in the presence of a woven glass fiber (GF). Such a simple method yields composite polymer electrolytes (CPE) of anomalously high elastic modulus up to 2.5 GPa over a broad temperature range (20 °C – 245 °C) that has never been previously documented. An unsupervised machine learning algorithm, K-mean clustering analysis, was implemented on the hyperspectral Raman mapping at the xPEO/GF interface. Using such a unique means, we show for the first time that the promoted mechanical strength originates from xPEO and GF interactions through dynamic hydrogen and ionic bonding. High ionic conductivity is achieved by the addition plasticizer (e.g. tetraglyme), where trifluoromethanesulfonate anions are tethered to the xPEO matrix and Li + cations are favorably transported through coordination with the plasticizer. Further, stringent galvanostatic cycling tests indicates the CPE can be stably cycled for >3000 h in a Li-metal symmetric cell at a moderate temperature (nearly 1500 Coulombs/cm 2 Li equivalents), outperforming most of the PEO-based electrolytes. The GF reinforced CPE reported here has multifunctional uses, such as solid electrolytes for all solid-state batteries and membranes for redox-flow batteries. Although the focus of this study is on lithium-based batteries, the results are equally promising for other alkali metal based batteries such as sodium and potassium.

25 ENERGY STORAGE↗

Effect of Biomass Water Dynamics in Cosmic-Ray Neutron Sensor Observations: A Long-Term Analysis of Maize–Soybean Rotation in Nebraska

Precise soil water content (SWC) measurement is crucial for effective water resource management. This study utilizes the Cosmic-Ray Neutron Sensor (CRNS) for area-averaged SWC measurements, emphasizing the need to consider all hydrogen sources, including time-variable plant biomass and water content. Near Mead, Nebraska, three field sites (CSP1, CSP2, and CSP3) growing a maize–soybean rotation were monitored for 5 (CSP1 and CSP2) and 13 (CSP3) years. Data collection included destructive biomass water equivalent (BWE) biweekly sampling, epithermal neutron counts, atmospheric meteorological variables, and point-scale SWC from a sparse time domain reflectometry (TDR) network (four locations and five depths). In 2023, dense gravimetric SWC surveys were collected eight (CSP1 and CSP2) and nine (CSP3) times over the growing season (April to October). The N0 parameter exhibited a linear relationship with BWE, suggesting that a straightforward vegetation correction factor may be suitable (fb). Results from the 2023 gravimetric surveys and long-term TDR data indicated a neutron count rate reduction of about 1% for every 1 kg m−2 (or mm of water) increase in BWE. This reduction factor aligns with existing shorter-term row crop studies but nearly doubles the value previously reported for forests. This long-term study contributes insights into the vegetation correction factor for CRNS, helping resolve a long-standing issue within the CRNS community.

Chemistry↗

The Adjoint Petrov–Galerkin method for non-linear model reduction

Here, we formulate a new projection-based reduced-order modeling technique for non-linear dynamical systems. The proposed technique, which we refer to as the Adjoint Petrov–Galerkin (APG) method, is derived by decomposing the generalized coordinates of a dynamical system into a resolved coarse-scale set and an unresolved fine-scale set. A Markovian finite memory assumption within the Mori–Zwanzig formalism is then used to develop a reduced-order representation of the coarse scales. This procedure leads to a closed reduced-order model that displays commonalities with the adjoint stabilization method used in finite elements. The formulation is shown to be equivalent to a Petrov–Galerkin method with a non-linear, time-varying test basis, thus sharing some similarities with the Least-Squares Petrov–Galerkin method. Theoretical analysis examining a priori error bounds and computational cost is presented. Numerical experiments on the compressible Navier–Stokes equations demonstrate that the proposed method can lead to improvements in numerical accuracy, robustness, and computational efficiency over the Galerkin method on problems of practical interest. Improvements in numerical accuracy and computational efficiency over the Least-Squares Petrov–Galerkin method are observed in most cases.

42 ENGINEERING↗