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At least 307 records · Page 17

Predicting secondary organic aerosol phase state and viscosity and its effect on multiphase chemistry in a regional-scale air quality model

Atmospheric aerosols are a significant public health hazard and have substantial impacts on the climate. Secondary organic aerosols (SOAs) have been shown to phase separate into a highly viscous organic outer layer surrounding an aqueous core. This phase separation can decrease the partitioning of semi-volatile and low-volatile species to the organic phase and alter the extent of acid-catalyzed reactions in the aqueous core. A new algorithm that can determine SOA phase separation based on their glass transition temperature (T g ), oxygen to carbon (O:C) ratio and organic mass to sulfate ratio, and meteorological conditions was implemented into the Community Multiscale Air Quality Modeling (CMAQ) system version 5.2.1 and was used to simulate the conditions in the continental United States for the summer of 2013. SOA formed at the ground/surface level was predicted to be phase separated with core–shell morphology, i.e., aqueous inorganic core surrounded by organic coating 65.4 % of the time during the 2013 Southern Oxidant and Aerosol Study (SOAS) on average in the isoprene-rich southeastern United States. Our estimate is in proximity to the previously reported ~70 % in literature. The phase states of organic coatings switched between semi-solid and liquid states, depending on the environmental conditions. The semi-solid shell occurring with lower aerosol liquid water content (western United States and at higher altitudes) has a viscosity that was predicted to be 10 2 –10 12 Pa s, which resulted in organic mass being decreased due to diffusion limitation. Organic aerosol was primarily liquid where aerosol liquid water was dominant (eastern United States and at the surface), with a viscosity <10 2 Pa s. Phase separation while in a liquid phase state, i.e., liquid–liquid phase separation (LLPS), also reduces reactive uptake rates relative to homogeneous internally mixed liquid morphology but was lower than aerosols with a thick viscous organic shell. The sensitivity cases performed with different phase-separation parameterization and dissolution rate of isoprene epoxydiol (IEPOX) into the particle phase in CMAQ can have varying impact on fine particulate matter (PM 2.5 ) organic mass, in terms of bias and error compared to field data collected during the 2013 SOAS. This highlights the need to better constrain the parameters that govern phase state and morphology of SOA, as well as expand mechanistic representation of multiphase chemistry for non-IEPOX SOA formation in models aided by novel experimental insights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Developing Urban Air Mobility Vehicle Models to Support Air Traffic Management Concept Development

To support Urban Air Mobility (UAM) research efforts at NASA, the Airspace Target Generator (ATG) software used in the FutureFlight Central (FFC) air traffic control tower simulator is undergoing updates to support physics-based UAM vehicle models. A process was developed to integrate UAM vertical takeoff and landing (VTOL) aircraft into the fixed-wing ATG modeling environment without significant change to the underlying equations of motion and vehicle model database. The VTOL aircraft models were converted from a six degrees-of-freedom (6-DOF) representation into a four degrees-of-freedom (4-DOF) representation for integration within ATG. Three vehicle designs from the NASA Revolutionary Vertical-Lift Technologies (RVLT) project were selected: a lift-plus-cruise (LPC) aircraft model and quadrotor, electric-powered (QEP) 1-seater and 6-seater models. With the LPC model comprised of a nonlinear force and moment build-up, and the QEP models comprised of linearized stability derivatives, two separate processes were developed to convert the lift, drag, and propulsion characteristics of each model into the ATG model database. Key aircraft performance characteristics including climb, cruise, and descent performance were preserved during the conversion process. Because ATG simulates fixed-wing aircraft through ground taxi and takeoff to approach and landing, acceleration command algorithms were developed to model the vertical takeoff and vertical landing phase of UAM operations. A strategy was then developed to transition the aircraft model to- and from- the new control mode.

urban air mobility↗

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗

Reliability analysis of continuous fiber composite laminates

A composite lamina may be viewed as a homogeneous solid whose directional strengths are random variables. Calculation of the lamina reliability under a multi-axial stress state can be approached by either assuming that the strengths act separately (modal or independent action), or that they interact through a quadratic interaction criterion. The independent action reliability may be calculated in closed form, while interactive criteria require simulations; there is currently insufficient data to make a final determination of preference between them. Using independent action for illustration purposes, the lamina reliability may be plotted in either stress space or in a non-dimensional representation. For the typical laminated plate structure, the individual lamina reliabilities may be combined in order to produce formal upper and lower bounds of reliability for the laminate, similar in nature to the bounds on properties produced from variational elastic methods. These bounds are illustrated for a (0/plus or minus 15)sub s Graphite/Epoxy (GR/EP) laminate. And addition, simple physically plausible phenomenological rules are proposed for redistribution of load after a lamina has failed. These rules are illustrated by application to (0/plus or minus 15)sub s and (90/plus or minus 45/0)sub s GR/EP laminates and results are compared with respect to the proposed bounds.

Thomas, David J.↗

Development and Testing of Data Mining Algorithms for Earth Observation

The new algorithms developed under this project included a principled procedure for classification of objects, events or circumstances according to a target variable when a very large number of potential predictor variables is available but the number of cases that can be used for training a classifier is relatively small. These "high dimensional" problems require finding a minimal set of variables -called the Markov Blanket-- sufficient for predicting the value of the target variable. An algorithm, the Markov Blanket Fan Search, was developed, implemented and tested on both simulated and real data in conjunction with a graphical model classifier, which was also implemented. Another algorithm developed and implemented in TETRAD IV for time series elaborated on work by C. Granger and N. Swanson, which in turn exploited some of our earlier work. The algorithms in question learn a linear time series model from data. Given such a time series, the simultaneous residual covariances, after factoring out time dependencies, may provide information about causal processes that occur more rapidly than the time series representation allow, so called simultaneous or contemporaneous causal processes. Working with A. Monetta, a graduate student from Italy, we produced the correct statistics for estimating the contemporaneous causal structure from time series data using the TETRAD IV suite of algorithms. Two economists, David Bessler and Kevin Hoover, have independently published applications using TETRAD style algorithms to the same purpose. These implementations and algorithmic developments were separately used in two kinds of studies of climate data: Short time series of geographically proximate climate variables predicting agricultural effects in California, and longer duration climate measurements of temperature teleconnections.

Glymour, Clark↗

2-D seismic wave propagation using the distributional finite-difference method: further developments and potential for global seismology

SUMMARY We present a time-domain distributional finite-difference scheme based on the Lebedev staggered grid for the numerical simulation of wave propagation in acoustic and elastic media. The central aspect of the proposed method is the representation of the stresses and displacements with different sets of B-splines functions organized according to the staggered grid. The distributional finite-difference approach allows domain-decomposition, heterogeneity of the medium, curvilinear mesh, anisotropy, non-conformal interfaces, discontinuous grid and fluid–solid interfaces. Numerical examples show that the proposed scheme is suitable to model wave propagation through the Earth, where sharp interfaces separate large, relatively homogeneous layers. A few domains or elements are sufficient to represent the Earth’s internal structure without relying on advanced meshing techniques. We compare seismograms obtained with the proposed scheme and the spectral element method, and we show that our approach offers superior accuracy, reduced memory usage, and comparable efficiency.

Geochemistry & Geophysics↗

Polarizing Grids, their Assemblies and Beams of Radiation

This article gives an analysis of the behavior of polarizing grids and reflecting polarizers by solving Maxwell's equations, for arbitrary angles of incidence and grid rotation, for cases where the excitation is provided by an incident plane wave or a beam of radiation. The scattering and impedance matrix representations are derived and used to solve more complicated configurations of grid assemblies. The results are also compared with data obtained in the calibration of reflecting polarizers at the Owens Valley Radio Observatory (OVRO). From these analysis, we propose a method for choosing the optimum grid parameters (wire radius and spacing). We also provide a study of the effects of two types of errors (in wire separation and radius size) that can be introduced in the fabrication of a grid.

Houde, Martin↗

Man-Machine Interaction Design and Analysis System (MIDAS): Memory Representation and Procedural Implications for Airborne Communication Modalities

The Man-Machine Interaction Design and Analysis System (MIDAS) has been under development for the past ten years through a joint US Army and NASA cooperative agreement. MIDAS represents multiple human operators and selected perceptual, cognitive, and physical functions of those operators as they interact with simulated systems. MIDAS has been used as an integrated predictive framework for the investigation of human/machine systems, particularly in situations with high demands on the operators. Specific examples include: nuclear power plant crew simulation, military helicopter flight crew response, and police force emergency dispatch. In recent applications to airborne systems development, MIDAS has demonstrated an ability to predict flight crew decision-making and procedural behavior when interacting with automated flight management systems and Air Traffic Control. In this paper we describe two enhancements to MIDAS. The first involves the addition of working memory in the form of an articulatory buffer for verbal communication protocols and a visuo-spatial buffer for communications via digital datalink. The second enhancement is a representation of multiple operators working as a team. This enhanced model was used to predict the performance of human flight crews and their level of compliance with commercial aviation communication procedures. We show how the data produced by MIDAS compares with flight crew performance data from full mission simulations. Finally, we discuss the use of these features to study communications issues connected with aircraft-based separation assurance.

Corker, Kevin M.↗

Computational Models of Human Performance: Validation of Memory and Procedural Representation in Advanced Air/Ground Simulation

The Man-Machine Interaction Design and Analysis System (MIDAS) under joint U.S. Army and NASA cooperative is intended to assist designers of complex human/automation systems in successfully incorporating human performance capabilities and limitations into decision and action support systems. MIDAS is a computational representation of multiple human operators, selected perceptual, cognitive, and physical functions of those operators, and the physical/functional representation of the equipment with which they operate. MIDAS has been used as an integrated predictive framework for the investigation of human/machine systems, particularly in situations with high demands on the operators. We have extended the human performance models to include representation of both human operators and intelligent aiding systems in flight management, and air traffic service. The focus of this development is to predict human performance in response to aiding system developed to identify aircraft conflict and to assist in the shared authority for resolution. The demands of this application requires representation of many intelligent agents sharing world-models, coordinating action/intention, and cooperative scheduling of goals and action in an somewhat unpredictable world of operations. In recent applications to airborne systems development, MIDAS has demonstrated an ability to predict flight crew decision-making and procedural behavior when interacting with automated flight management systems and Air Traffic Control. In this paper, we describe two enhancements to MIDAS. The first involves the addition of working memory in the form of an articulatory buffer for verbal communication protocols and a visuo-spatial buffer for communications via digital datalink. The second enhancement is a representation of multiple operators working as a team. This enhanced model was used to predict the performance of human flight crews and their level of compliance with commercial aviation communication procedures. We show how the data produced by MIDAS compares with flight crew performance data from full mission simulations. Finally, we discuss the use of these features to study communication issues connected with aircraft-based separation assurance.

Corker, Kevin M.↗

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Extended Physics-Informed Neural Networks (XPINNs): A Generalized Space-Time Domain Decomposition Based Deep Learning Framework for Nonlinear Partial Differential Equations

Here we propose a generalized space-time domain decomposition approach for the physics-informed neural networks (PINNs) to solve nonlinear partial differential equations (PDEs) on arbitrary complex-geometry domains. The proposed framework, named eXtended PINNs ( X P I N N s ), further pushes the boundaries of both PINNs as well as conservative PINNs (cPINNs), which is a recently proposed domain decomposition approach in the PINN framework tailored to conservation laws. Compared to PINN, the XPINN method has large representation and parallelization capacity due to the inherent property of deployment of multiple neural networks in the smaller subdomains. Unlike cPINN, XPINN can be extended to any type of PDEs. Moreover, the domain can be decomposed in any arbitrary way (in space and time), which is not possible in cPINN. Thus, XPINN offers both space and time parallelization, thereby reducing the training cost more effectively. In each subdomain, a separate neural network is employed with optimally selected hyperparameters, e.g., depth/width of the network, number and location of residual points, activation function, optimization method, etc. A deep network can be employed in a subdomain with complex solution, whereas a shallow neural network can be used in a subdomain with relatively simple and smooth solutions. We demonstrate the versatility of XPINN by solving both forward and inverse PDE problems, ranging from one-dimensional to three-dimensional problems, from time-dependent to time-independent problems, and from continuous to discontinuous problems, which clearly shows that the XPINN method is promising in many practical problems. The proposed XPINN method is the generalization of PINN and cPINN methods, both in terms of applicability as well as domain decomposition approach, which efficiently lends itself to parallelized computation. The XPINN code is available on h t t p s : / / g i t h u b . c o m / A m e y a J a g t a p / X P I N N s .

97 MATHEMATICS AND COMPUTING↗

Evalution of a DE-Identification Process for Ocular Imaging

Medical privacy of NASA astronauts requires an organized and comprehensive approach when data are being made available outside NASA systems. A combination of factors, including the uniquely small patient population, the extensive medical testing done on these individuals, and the relative cultural popularity of the astronauts puts them at a far greater risk to potential exposure of personal information than the general public. Therefore, care must be taken to ensure that the astronauts' identities are concealed. Magnetic Resonance Imaging (MRI) medical data is a recent source of interest to researchers concerned with the development of Visual Impairment due to Intracranial Pressure (VIIP) in the astronaut population. Each vision MRI scan of an astronaut includes 176 separate sagittal images that are saved as an "image series" for clinical use. In addition to the medical information these image sets provide, they also inherently contain a substantial amount of non-medical personally identifiable information (PII) such as-name, date of birth, and date of exam. We have shown that an image set of this type can be rendered, using free software, to give an accurate representation of the patient's face. This currently restricts NASA from dispensing MRI data to researchers in a deidentified format. Automated software programs, such as the Brain Extraction Tool, are available to researchers who wish to de-identify MRI sagittal brain images by "erasing" identifying characteristics such as the nose and jaw on the image sets. However, this software is not useful to NASA for vision research because it removes the portion of the images around the eye orbits, which is the main area of interest to researchers studying the VIIP syndrome. The Lifetime Surveillance of Astronaut Health program has resolved this issue by developing a protocol to de-identify MRI sagittal brain images using Showcase Premier, a DICOM (Digital Imaging and Communications in Medicine) software package. The software allows manual editing of one image from a patient's image set to be automatically applied to the entire image series. This new approach would allow a new level of access to untapped medical imaging data relating to VIIP that can be utilized by researchers while protecting the privacy of the astronauts. In the next step toward finalizing this technique, NASA clinical radiology consultants will test the images to verify removal of all metadata and PII.

LaPelusa, Michael B.↗

Models and Strategies for Optimal Demand Side Management in the Chemical Industries

Deregulation and the increase of renewable electricity generation from wind and solar photovoltaics have transformed the U.S. electricity market. Economic and environmental benefits notwithstanding, the presence of renewables has increased variability and uncertainty on the supply side of the grid. Managing demand, rather than generation – a strategy referred to as “demand response (DR)” – is an attractive approach for mitigating this imbalance. DR efforts aim to reduce electricity usage during peak demand times, lessening stress on the grid. Industrial users are particularly attractive entities for DR participation since they present large, localized loads that can provide significant relief on grid demand and –unlike other large loads, such as buildings – are minimally dependent on human needs and preferences. In this project, we accomplished three main objectives. (1) We developed data-driven low-order DR scheduling-relevant dynamic models of chemical processes. Concurrently, we studied the formulation and solution of the associated optimal DR production scheduling problems. (a) A prototype air separation unit (ASU) model was used to generate simulated operating data for initial modeling efforts, which enabled the later use of industrial data for data-driven modeling. (b) We utilized Hammerstein-Wiener (HW) and Finite Step Response (FSR) models to represent nonlinear plant dynamics. (c) The HW models were linearized using exact linearization so they could potentially be embedded in power system models, which are formulated as mixed integer linear programs (MILPs). (d) We solved DR optimization problems under uncertainty and found that even naïve predictions of electricity price and product demand led to significant cost savings benefits. (2) Our DR scheduling optimization problem formulations are amenable to real-time solution. (a) We utilized Lagrangian Relaxation (LR) to efficiently solve the optimization problem by decoupling subproblems linked by complicating constraints. (b) We have achieved computation times for the 3-day DR scheduling problem of an ASU as low as 1.88 minutes. (3) Our representations of the DR behavior of chemical process as grid-level batteries were embedded in power system models. (a) For a small-scale grid, we found that incorporating the dynamics of the chemical plant in the optimal power flow calculations resulted in better resource management leading to up to 15% and 46% cost reduction for the grid and chemical plant operations, respectively, during periods of power line congestion. We have published several works dedicated to modeling and solving DR optimization problems from the user side. These were published in top peer-reviewed journals and are summarized in this report. The most recent work (and papers in preparation) considers DR scheduling from the grid side. Future efforts will consider networked plants (e.g., air separation units operating on a common pipeline) for DR participation, which is expected to amplify the capabilities of industrial DR participants to perform load-shifting. Our consideration of uncertainty in DR has inspired future directions in this area as well: we plan to develop multistage methods to fully account for the effects of uncertainty in DR scheduling.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Using radar image simulation to assess relative geometric distortions inherent in radar imagery

A unique method for observing the relative contributions of backscatter and propagation effects is afforded by radar image simulation. Digital terrain data are used in modeling radar image formation. Backscatter and propagation effects are modeled separately. These are incorporated serially and the image expression of each is noted. Sequences of images are presented illustrating these effects over a range of slopes and angles of incidence. The conclusions reached are that at angles of incidence that are smaller than the average slope of the terrain in a region, propagation phenomena predominate. As the angle of incidence increases beyond this, the radar image portrays an increasingly faithful representation of the backscatter from the ground. It is also demonstrated that digital simulation affords an important tool for evaluating complex interactions between the ground and radar, for training users in radar image interpretation, and for selecting optimum sensor parameters for particular applications.

Kaupp, V. H.↗

A robust multilevel simultaneous eigenvalue solver

Multilevel (ML) algorithms for eigenvalue problems are often faced with several types of difficulties such as: the mixing of approximated eigenvectors by the solution process, the approximation of incomplete clusters of eigenvectors, the poor representation of solution on coarse levels, and the existence of close or equal eigenvalues. Algorithms that do not treat appropriately these difficulties usually fail, or their performance degrades when facing them. These issues motivated the development of a robust adaptive ML algorithm which treats these difficulties, for the calculation of a few eigenvectors and their corresponding eigenvalues. The main techniques used in the new algorithm include: the adaptive completion and separation of the relevant clusters on different levels, the simultaneous treatment of solutions within each cluster, and the robustness tests which monitor the algorithm's efficiency and convergence. The eigenvectors' separation efficiency is based on a new ML projection technique generalizing the Rayleigh Ritz projection, combined with a technique, the backrotations. These separation techniques, when combined with an FMG formulation, in many cases lead to algorithms of O(qN) complexity, for q eigenvectors of size N on the finest level. Previously developed ML algorithms are less focused on the mentioned difficulties. Moreover, algorithms which employ fine level separation techniques are of O(q(sub 2)N) complexity and usually do not overcome all these difficulties. Computational examples are presented where Schrodinger type eigenvalue problems in 2-D and 3-D, having equal and closely clustered eigenvalues, are solved with the efficiency of the Poisson multigrid solver. A second order approximation is obtained in O(qN) work, where the total computational work is equivalent to only a few fine level relaxations per eigenvector.

Costiner, Sorin↗

Multicriteria Gain Tuning for Rotorcraft Flight Controls (also entitled The Development of the Conduit Advanced Control System Design and Evaluation Interface with a Case Study Application Fly by Wire Helicopter Design)

Handling qualities analysis and control law design would seem to be naturally complimenting components of aircraft flight control system design, however these two closely coupled disciplines are often not well integrated in practice. Handling qualities engineers and control system engineers may work in separate groups within an aircraft company. Flight control system engineers and handling quality specialists may come from different backgrounds and schooling and are often not aware of the other group's research. Thus while the handling qualities specifications represent desired aircraft response characteristics, these are rarely incorporated directly in the control system design process. Instead modem control system design techniques are based on servo-loop robustness specifications, and simple representations of the desired control response. Comprehensive handling qualities analysis is often left until the end of the design cycle and performed as a check of the completed design for satisfactory performance. This can lead to costly redesign or less than satisfactory aircraft handling qualities when the flight testing phase is reached. The desire to integrate the fields of handling qualities and flight,control systems led to the development of the CONDUIT system. This tool facilitates control system designs that achieve desired handling quality requirements and servo-loop specifications in a single design process. With CONDUIT, the control system engineer is now able to directly design and control systems to meet the complete handling specifications. CONDUIT allows the designer to retain a preferred control law structure, but then tunes the system parameters to meet the handling quality requirements.

Biezad, Daniel↗

Adaptive Dynamic Digital Twin for Test Scenario Generation

Vehicle testing has been an important part in the development of both highly automated vehicles (HAV) and advanced driving assistant systems (ADAS). Obtaining a good representation of the Vehicle Under Test (VUT) is crucial for test scenario library generation (TSLG). Current vehicle testing methods often involve calibrating car-following models using vehicle trajectory data to create static representations that cannot be dynamically updated. For instance, when multiple vehicle trajectories are collected, it is difficult to automatically determine whether a new trajectory improves the model's representativeness or degrades its accuracy. In this paper, we introduce a dynamically updated digital twin modeling framework featuring an adaptive mechanism that evaluates new trajectory data. This mechanism can decide whether to incorporate newly collected data into the current model or create a separate digital twin model when the trajectory significantly differs from prior data. Vehicle location, speed, and acceleration extracted from the newly collected trajectory data are used to support the dynamic update decision. By integrating this digital twin model into the test library generation process, we demonstrate its ability to assist in generating test libraries while effectively handling newly collected data.

Chen, Hanlin [ORNL] (ORCID:0000000165087715)↗

Solutions of the compressible Navier-Stokes equations using the integral method

The integral representation method was used to obtain numerical solutions of the compressible, unsteady, two-dimensional Navier-Stokes equations for subsonic flows. The equations were written with the vorticity, the dilatation, the density, and the enthalpy as the dependent variables. The method was tested by solving the following problems: the flow over a flat plate, around a circular cylinder, and around a Joukowski airfoil. The last two problems involved massive flow separation. The approach offers the capability of confining the domain of computations to the region where two quantities, the vorticity and the difference in dilatation between the real flow and the potential flow around the body, are non-negligible.

Elrefaee, M. M.↗