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NASA NTRS1990

Telepresence for space: The state of the concept

The purpose here is to examine the concept of telepresence critically. To accomplish this goal, first, the assumptions that underlie telepresence and its applications are examined, and second, the issues raised by that examination are discussed. Also, these assumptions and issues are used as a means of shifting the focus in telepresence from development to user-based research. The most basic assumption of telepresence is that the information being provided to the human must be displayed in a natural fashion, i.e., the information should be displayed to the same human sensory modalities, and in the same fashion, as if the person where actually at the remote site. A further fundamental assumption for the functional use of telepresence is that a sense of being present in the work environment will produce superior performance. In other words, that sense of being there would allow the human operator of a distant machine to take greater advantage of his or her considerable perceptual, cognitive, and motor capabilities in the performance of a task than would more limited task-related feedback. Finally, a third fundamental assumption of functional telepresence is that the distant machine under the operator's control must substantially resemble a human in dexterity.

Smith, Randy L.↗

NASA NTRS1990

A HOL theory for voting

Central to fault-tolerant computing is redundancy management, and common to proofs of fault-tolerance is a maximum fault assumption. Typically a maximum fault assumption is rather restrictive. Usually, this is necessary to avoid assumptions about the behavior of faulty channels. A maximum fault assumption is useful because it allows reasoning about fault tolerance in the presence of arbitrarily malicious fault behavior. However, analysis of the architecture may establish certain scenarios in which the assumption may be weakened. Proofs comparing majority and plurality and proofs of simple reconfiguration strategies are presented in viewgraph form.

Miner, Paul S.↗

NASA NTRS1934

Impact buckling of thin bars in the elastic range for any end condition

Following a qualitative discussion of the complicated process involved in a short-period, longitudinal force applied to an originally not quite straight bar, the actual process is substituted by an idealized process for the purpose of analytical treatment. The simplifications are: the assumption of an infinitely high rate of propagation of the elastic longitudinal waves in the bar, limitation to slender bars, disregard of material damping and of rotatory inertia, the assumption of consistently small elastic deformations, the assumption of cross-sectional dimensions constant along the bar axis, the assumption of a shock-load constant in time, and the assumption of eccentricities on one plane. Then follow the mathematical principles for resolving the differential equation of the simplified problem, particularly the developability of arbitrary functions with steady first and second and intermittently steady third and fourth derivatives into one convergent series, according to the natural functions of the homogeneous differential equation.

Taub, Josef↗

NASA NTRS1996

Enhancing Adhesion: Relative Merits of Different Approaches

Adhesive performance is improved mainly by manipulation of the bimaterials interface zone, which is only a few molecules thick. There are three approaches to enhancement of interfacial adhesion at the molecular level. They are 1) changing the nonchemically bonded interactions across the interface from weak ones to strong ones, 2) making the true interfacial area much larger than the simple geometric area, and 3) inducing chemical bonding between the two materials forming the interface. Our goal this summer was to question some of the built-in assumptions contained within these approaches and to determine the most promising approach, both theoretically and practically, for enhancing adhesion in NASA structures. Our computations revealed that all three of these approaches have, in theory, the potential to enhance molecular adhesion approximately ten-fold. Experiments, however, revealed that this excellent level of enhancement is not likely to be reached in practice. Each approach was found to be severely limited by practical problems. In addition, some of the built-in assumptions associated with these approaches were found to be insufficient or inadequate. The first approach, changing the nonchemically bonded interactions from weak to strong, Is an example of one containing inadequate assumptions. The extensive literature on intermolecular interactions, based on solution studies, shows that certain functional group pairs interact much more strongly than others. It has always been assumed that these data can be reliably extended to systems where only one member of the pair is in solution and the other Is contained in a solid surface. Our experiments this summer demonstrated that solution data do not adequately predict the strength of functional group interaction at the solid-liquid interface. Furthermore, the strong solvents needed to dissolve the monomers or polymers to which the functional groups of interest are attached compete successfully with the solid surface for the functional group. As a result, functional groups in solution cannot pair with the complementary groups in the solid surface, and the expected enhancement of nonchemically bonded interactions is not realized. The second approach, increasing the true interfacial area, is an example of one containing inadequate assumptions and suffering from numerous practical problems. First, practitioners have assumed that material removal, such as bead blasting or etching, increases true surface area (and therefore interfacial area) in a meaningful way. Our geometric analysis demonstrated that removal methods increase area by a factor of two at most. To increase interfacial area by an order of magnitude or more. a thin layer of high porosity must be added to the substrate surface prior to application of the adhesive phase. Consistent with this finding, we attempted to create a thin layer of rigid, highly porous glass on the surface of our smooth glass substrate by means of sol-gel technology. We were unable to surmount a wide variety of practical problems and obtained only collapsed, nonporous layers. Thus this approach, appealing in principle, would require long term development and is not promising in the near term. The third approach, inducing chemical bonding at the interface, is an example of one having neither inadequate assumptions nor insurmountable practical problems. When silicate glass is the substrate, there are only a few chemical reactions that can be successfully conducted to create these chemical bonds, and these reactions usually involve silicon-containing reagents. We compared the silazane reagents to the silane reagents and found through experiment that the silazanes react with the glass surface much more readily, and under milder conditions, than the silanes. The functional groups attached to the glass surface by silazane reactions were not able to be removed by solvent extraction, elevated temperature exposure, or mechanical action. This clearly indicates that the formation of chemical bonds at the interface is the most effective approach for enhancing molecular adhesion.

Penn, L. S.↗

NASA NTRS1996

Possible effects of protracted exposure on the additivity of risks from space radiations

Conventional radiation risk assessments are presently based on the additivity assumption. This assumption states that risks from individual components of a complex radiation field involving many different types of radiation can be added to yield the total risk of the complex radiation field. If the assumption is not correct, the summations and integrations performed to obtain the presently quoted risk estimates are not appropriate. This problem is particularly important in the area of space radiation risk evaluation because of the many different types of high- and low-LET radiation present in the galactic cosmic ray environment. For both low- and high-LET radiations at low enough dose rates, the present convention is that the addivity assumption holds. Mathematically, the total risk, Rtot is assumed to be Rtot = summation (i) Ri where the summation runs over the different types of radiation present. If the total dose (or fluence) from each component is such that the interaction between biological lesions caused by separate single track traversals is negligible within a given cell, it is presently considered to be reasonable to accept the additivity assumption. However, when the exposure is protracted over many cell doubling times (as will be the case for extended missions to the moon or Mars), the possibility exists that radiation effects that depend on multiple cellular events over a long time period, such as is probably the case in radiation-induced carcinogenesis, may not be additive in the above sense and the exposure interval may have to be included in the evaluation procedure. It is shown, however, that "inverse" dose-rate effects are not expected from intermediate LET radiations arising from the galactic cosmic ray environment due to the "sensitive-window-in-the-cell-cycle" hypothesis.

NASA Discipline Number 45-10↗

NASA NTRS2009

Investigation of Boundary Conditions for Flexible Multibody Spacecraft Dynamics

In support of both the Space Shuttle and International Space Station programs, a set of generic multibody dynamics algorithms integrated within the Trick simulation environment have addressed the variety of on-orbit manipulator simulation requirements for engineering analysis, procedures development and crew familiarization/training at the NASA Johnson Space Center (JSC). Enhancements to these dynamics algorithms are now being driven by a new set of Constellation program requirements for flexible multibody spacecraft simulation. One particular issue that has been discussed within the NASA community is the assumption of cantilever-type flexible body boundary conditions. This assumption has been commonly utilized within manipulator multibody dynamics formulations as it simplifies the computation of relative motion for articulated flexible topologies. Moreover, its use for modeling of space-based manipulators such as the Shuttle Remote Manipulator System (SRMS) and Space Station Remote Manipulator System (SSRMS) has been extensively validated against flight data. For more general flexible spacecraft applications, however, the assumption of cantilever-type boundary conditions may not be sufficient. This paper describes the boundary condition assumptions that were used in the original formulation, demonstrates that this formulation can be augmented to accommodate systems in which the assumption of cantilever boundary conditions no longer applies, and verifies the approach through comparison with an independent model previously validated against experimental hardware test data from a spacecraft flexible dynamics emulator.

Boundary-value problems↗

NASA NTRS2010

Notes on SAW Tag Interrogation Techniques

We consider the problem of interrogating a single SAW RFID tag with a known ID and known range in the presence of multiple interfering tags under the following assumptions: (1) The RF propagation environment is well approximated as a simple delay channel with geometric power-decay constant alpha >/= 2. (2) The interfering tag IDs are unknown but well approximated as independent, identically distributed random samples from a probability distribution of tag ID waveforms with known second-order properties, and the tag of interest is drawn independently from the same distribution. (3) The ranges of the interfering tags are unknown but well approximated as independent, identically distributed realizations of a random variable rho with a known probability distribution f(sub rho) , and the tag ranges are independent of the tag ID waveforms. In particular, we model the tag waveforms as random impulse responses from a wide-sense-stationary, uncorrelated-scattering (WSSUS) fading channel with known bandwidth and scattering function. A brief discussion of the properties of such channels and the notation used to describe them in this document is given in the Appendix. Under these assumptions, we derive the expression for the output signal-to-noise ratio (SNR) for an arbitrary combination of transmitted interrogation signal and linear receiver filter. Based on this expression, we derive the optimal interrogator configuration (i.e., transmitted signal/receiver filter combination) in the two extreme noise/interference regimes, i.e., noise-limited and interference-limited, under the additional assumption that the coherence bandwidth of the tags is much smaller than the total tag bandwidth. Finally, we evaluate the performance of both optimal interrogators over a broad range of operating scenarios using both numerical simulation based on the assumed model and Monte Carlo simulation based on a small sample of measured tag waveforms. The performance evaluation results not only provide guidelines for proper interrogator design, but also provide some insight on the validity of the assumed signal model. It should be noted that the assumption that the impulse response of the tag of interest is known precisely implies that the temperature and range of the tag are also known precisely, which is generally not the case in practice. However, analyzing interrogator performance under this simplifying assumption is much more straightforward and still provides a great deal of insight into the nature of the problem.

Barton, Richard J.↗

NASA NTRS2005

Adaptive Filtering Using Recurrent Neural Networks

A method for adaptive (or, optionally, nonadaptive) filtering has been developed for estimating the states of complex process systems (e.g., chemical plants, factories, or manufacturing processes at some level of abstraction) from time series of measurements of system inputs and outputs. The method is based partly on the fundamental principles of the Kalman filter and partly on the use of recurrent neural networks. The standard Kalman filter involves an assumption of linearity of the mathematical model used to describe a process system. The extended Kalman filter accommodates a nonlinear process model but still requires linearization about the state estimate. Both the standard and extended Kalman filters involve the often unrealistic assumption that process and measurement noise are zero-mean, Gaussian, and white. In contrast, the present method does not involve any assumptions of linearity of process models or of the nature of process noise; on the contrary, few (if any) assumptions are made about process models, noise models, or the parameters of such models. In this regard, the method can be characterized as one of nonlinear, nonparametric filtering. The method exploits the unique ability of neural networks to approximate nonlinear functions. In a given case, the process model is limited mainly by limitations of the approximation ability of the neural networks chosen for that case. Moreover, despite the lack of assumptions regarding process noise, the method yields minimum- variance filters. In that they do not require statistical models of noise, the neural- network-based state filters of this method are comparable to conventional nonlinear least-squares estimators.

Parlos, Alexander G.↗

NASA NTRS2015

Multi-Objective Hybrid Optimal Control for Multiple-Flyby Interplanetary Mission Design using Chemical Propulsion

Preliminary design of high‐thrust interplanetary missions is a highly complex process. The mission designer must choose discrete parameters such as the number of flybys and the bodies at which those flybys are performed. For some missions, such as surveys of small bodies, the mission designer also contributes to target selection. In addition, real‐valued decision variables, such as launch epoch, flight times, maneuver and flyby epochs, and flyby altitudes must be chosen. There are often many thousands of possible trajectories to be evaluated. The customer who commissions a trajectory design is not usually interested in a point solution, but rather the exploration of the trade space of trajectories between several different objective functions. This can be a very expensive process in terms of the number of human analyst hours required. An automated approach is therefore very desirable. This work presents such an approach by posing the impulsive mission design problem as a multi‐objective hybrid optimal control problem. The method is demonstrated on several real‐world problems. Two assumptions are frequently made to simplify the modeling of an interplanetary high‐thrust trajectory during the preliminary design phase. The first assumption is that because the available thrust is high, any maneuvers performed by the spacecraft can be modeled as discrete changes in velocity. This assumption removes the need to integrate the equations of motion governing the motion of a spacecraft under thrust and allows the change in velocity to be modeled as an impulse and the expenditure of propellant to be modeled using the time‐independent solution to Tsiolkovsky's rocket equation [1]. The second assumption is that the spacecraft moves primarily under the influence of the central body, i.e. the sun, and all other perturbing forces may be neglected in preliminary design. The path of the spacecraft may then be modeled as a series of conic sections. When a spacecraft performs a close approach to a planet, the central body switches from the sun to that planet and the trajectory is modeled as a hyperbola with respect to the planet. This is known as the method of patched conics. The impulsive and patched‐conic assumptions significantly simplify the preliminary design problem.

Optimization↗

NASA NTRS2016

Statistical Issues for Calculating Reentry Hazards

A number of statistical tools have been developed over the years for assessing the risk of reentering object to human populations. These tools make use of the characteristics (e.g., mass, shape, size) of debris that are predicted by aerothermal models to survive reentry. This information, combined with information on the expected ground path of the reentry, is used to compute the probability that one or more of the surviving debris might hit a person on the ground and cause one or more casualties. The statistical portion of this analysis relies on a number of assumptions about how the debris footprint and the human population are distributed in latitude and longitude, and how to use that information to arrive at realistic risk numbers. This inevitably involves assumptions that simplify the problem and make it tractable, but it is often difficult to test the accuracy and applicability of these assumptions. This paper builds on previous IAASS work to re-examine one of these theoretical assumptions.. This study employs empirical and theoretical information to test the assumption of a fully random decay along the argument of latitude of the final orbit, and makes recommendations how to improve the accuracy of this calculation in the future.

Bacon, John B.↗

NASA NTRS2017

Challenges of Debris-Impact Risk Assessment for Robotic Spacecraft

This paper describes an orbital debris impact risk assessment performed on the command and data subsystem electronics box of QuikSCAT, a functioning spacecraft with approximately 18 years on orbit. Several aspects of the analysis are paid particular attention. First is the modeling of a thermal blanket at a small stand-off distance from the box chassis. The properties of the blanket are such that under some assumptions, it may be treated as an effective bumper shield, and under other assumptions, it may not. The assumptions and their effects on the results of the analysis are explored. Similarly, the configuration of the electronic components inside the chassis are such that several definitions of failure criteria appear plausible. The results of each treatment are presented together and compared with the status of the actual electronics box. The failure predictions vary widely between treatments, and the more conservative assumption sets predict incredulously high probabilities of failure. This is problematic because the conservative assumptions are the ones typically used in analyses for flight projects.

Ratliff, Martin↗

NASA NTRS2024

Mineral Dust Optical Properties for Remote Sensing and Global Modeling: A Review

Dust plays a key role in many Earth system processes and is ubiquitous in the Martian atmosphere. Various intensive field campaigns, laboratory analyses, space-based remote sensing missions, and global modeling efforts aim to characterize dust optical properties. This is a bountiful time for dust scientists, and yet the interpretation of retrievals and comparison to models remains complicated by various conflicting assumptions that are part of each algorithm. For example, the conversion of satellite radiance measurements into products like aerosol optical depth for model evaluation depends upon aerosol properties like particle size and shape that are often prescribed and not part of the retrieval. Conversely, the model calculation of aerosol optical depth often uses different assumptions. The goal of this review is to first document algorithmic assumptions by various satellite retrieval products and models, and identify where there is consistency and where there are differences. In general, the differences documented in this paper reflect uncertainties resulting from incomplete observational characterization of dust aerosols and limitations in our understanding. Second, we note what observations might reduce uncertainties in our knowledge and bring greater consistency to retrievals and models, allowing for a more rigorous and harmonious comparison. The lack of comprehensive and realistic shape models for dust is an outstanding issue, such that closure between forward modeling from particle refractive index, shape, and size and observed optical properties cannot be achieved. Limitations in the computational methods that must be applied to model scattering from complex shapes also makes accurate optical modeling for dust challenging. Field observations indicate the persistence of coarse and giant dust particles at higher altitudes and farther downwind from their source than previously expected. Remote sensing retrieval algorithms based on observations at visible wavelengths have limited sensitivity to these particles and generally do not consider them, although a recent product based on longwave radiances is encouraging. Current measurements of the refractive index of bulk dust and fundamental dust minerology components such as hematite vary widely, inhibiting attempts to represent the variability in dust optical properties and forcing, as expected from different major dust source regions on Earth that have varying mineralogical composition. Some remote sensing retrieval algorithms allow for limited refractive index variability in their inversion solutions through mixing with other fine mode aerosol models, or optimizing the single scattering albedo, but Earth system models surveyed for this paper assume a globally uniform, size-invariant refractive index. Although no Martian dust samples have yet been returned to Earth, remote sensing observations indicate that Martian dust is globally homogenous in composition, and a single spectral refractive index assumption has been widely adopted to represent Martian dust. The lack of comprehensive, statistically representative measurements of dust particle microphysical properties (size distribution, morphology, complex index of refraction spectra, internal structure heterogeneity), and the resulting optical properties, limits our ability to verify the fidelity of these assumptions. A chain of measurements is needed, ranging from characterizing individual dust mineralogy components (e.g., pure hematite and goethite) to in situ sampling of complex atmospheric aerosol mixtures. Such results could be applied to both remote sensing retrievals that characterize the optical properties of the total aerosol burden in the atmosphere from total radiance measurements, and to global models that represent the total aerosol burden in the atmosphere by building it up from the balance of individual aerosol sources and sinks.

Aeolian dust↗

DOE OSTI2020

Bioenergy Technologies in Long-Run Climate Change Mitigation: Results from the EMF-33 Study

Bioenergy is expected to play an important role in long-run climate change mitigation strategies as highlighted by many integrated assessment model (IAM) scenarios. These scenarios, however, also show a very wide range of results, with uncertainty about bioenergy conversion technology deployment and biomass feedstock supply. To date, the underlying differences in model assumptions and parameters for the range of results have not been conveyed. Here we explore the models and results of the 33rd study of the Stanford Energy Modeling Forum to elucidate and explore bioenergy technology specifications and constraints that underlie projected bioenergy outcomes. We first develop and report consistent bioenergy technology characterizations and modeling details. We evaluate the bioenergy technology specifications through a series of analyses—comparison with the literature, model intercomparison, and an assessment of bioenergy technology projected deployments. We find that bioenergy technology coverage and characterization varies substantially across models, spanning different conversion routes, carbon capture and storage opportunities, and technology deployment constraints. Still, the range of technology specification assumptions is largely in line with bottom-up engineering estimates. We then find that variation in bioenergy deployment across models cannot be understood from technology costs alone. Important additional determinants include biomass feedstock costs, the availability and costs of alternative mitigation options in and across end-uses, the availability of carbon dioxide removal possibilities, the speed with which large scale changes in the makeup of energy conversion facilities and integration can take place, and the relative demand for different energy services.

bioenergy↗

DOE OSTI2023

Robust inference of ecosystem soil water stress from eddy covariance data

Eddy covariance data are invaluable for determining ecosystem water use strategies under soil water stress. However, existing stress inference methods require numerous subjective data processing and model specification assumptions whose effect on the inferred soil water stress signal is rarely quantified. These uncertainties may confound the stress inference and the generalization of ecosystem water use strategies across multiple sites and studies. In this research, we quantify the sensitivity of soil water stress signals inferred from eddy covariance data to the prevailing data and modeling assumptions (i.e., their robustness) to compile a comprehensive list of sites with robust soil water stress signals and assess the performance of current stress inference methods. To accomplish this, we identify the most prevalent assumptions from the literature and perform a digital factorial experiment to extract probability distributions of plausible soil water stress signals and model performance at 151 FLUXNET2015 and AmeriFlux-FLUXNET sites. Here, we develop a new framework that summarizes these probability distributions to classify and rank the robustness of each site’s soil water stress signal, which we display with a user-friendly heat map. We estimate that only 5%–36% of sites exhibit a robust soil water stress signal due to deficient model performance and poorly constrained ecosystem water use parameters. We also find that the lack of robustness is site-specific, which undermines grouping stress signals by broad ecosystem categories or comparing results across studies with differing assumptions. Lastly, existing stress inference methods appear better suited for eddy covariance sites with grass/annual vegetation. Our findings call for more careful and consistent inference of ecosystem water stress from eddy covariance data.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

The second-generation Shifted Boundary Method and its numerical analysis

Recently, the Shifted Boundary Method (SBM) was proposed within the class of unfitted (or immersed, or embedded) finite element methods. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we present enhanced variational SBM formulations for the Poisson and Stokes problems with improved flexibility and robustness. These simplified variational forms allow to relax some of the assumptions required by the mathematical proofs of stability and convergence of earlier implementations. First, we show that these new SBM implementations can be proved asymptotically stable and convergent even without the rather restrictive assumption that the inner product between the normals to the true and surrogate boundaries is positive. Second, we show that it is not necessary to introduce a stabilization term involving the tangential derivatives of the solution at Dirichlet boundaries, therefore avoiding the calibration of an additional stabilization parameter. Finally, we prove enhanced L 2 -estimates without the cumbersome assumption – of earlier proofs – that the surrogate domain is convex. Instead we rely on a conventional assumption that the boundary of the true domain is smooth, which can also be replaced by requiring convexity of the true domain. The aforementioned improvements open the way to a more general and efficient implementation of the Shifted Boundary Method, particularly in complex three-dimensional geometries. We complement these theoretical developments with numerical experiments in two and three dimensions.

42 ENGINEERING↗

DOE OSTI2024

Modeling hydrogen markets: Energy system model development status and decarbonization scenario results

Hydrogen can be used as an energy carrier and chemical feedstock to reduce greenhouse gas emissions, especially in difficult-to-decarbonize markets such as medium- and heavy-duty vehicles, aviation and maritime, iron and steel, and the production of fuels and chemicals. Significant literature has been accumulated on engineering-based assessments of various hydrogen technologies, and real-world projects are validating technology performance at larger scales and for low-carbon supply chains. While energy system models continue to be updated to track this progress, many are currently limited in their representation of hydrogen, and as a group they tend to generate highly variable results under decarbonization constraints. Here, the present work provides insights into the development status and decarbonization scenario results of 15 energy system models participating in study 37 of the Stanford Energy Modeling Forum (EMF37), focusing on the U.S. energy system. The models and scenario results vary widely in multiple respects: hydrogen technology representation, scope and type of hydrogen end-use markets, relative optimism of hydrogen technology input assumptions, and market uptake results reported for 2050 under various decarbonization assumptions. Most models report hydrogen market uptake increasing with decarbonization constraints, though some models report high carbon prices being required to achieve these increases and some find hydrogen does not compete well when assuming optimistic assumptions for all advanced decarbonization technologies. Across various scenarios, hydrogen market success tends to have an inverse relationship to success with direct air capture (DAC) and carbon capture and storage (CCS) technologies. While most model-scenario combinations predict modest hydrogen uptake by 2050 – <10 million metric tons (MMT) – aggregating the top 10 % of market uptake results across sectors suggests an upper range demand potential of 42–223 MMT. The high degree of variability across both modeling methods and market uptake results suggests that increased harmonization of both input assumptions and subsector competition scope would lead to more consistent results across energy system models. The wide variability in results indicates strongly divergent conclusions on the role of hydrogen in a decarbonized energy future.

08 HYDROGEN↗

DOE OSTI2025

Verifying infectious disease scenario planning for geographically diverse populations

In the face of the COVID-19 pandemic, the literature saw a spike in publications for epidemic models, and a renewed interest in capturing contact networks and geographic movement of populations. There remains a general lack of consensus in the modeling community around best practices for spatiotemporal epi-modeling, specifically as it pertains to the infection rate formulation and the underlying contact or mixing model. We mathematically verify several common modeling assumptions in the literature, to prove when certain choices can provide consistent results across different geographic resolutions, population densities and patterns, and mixing assumptions. The most common infection rate formulation, a computationally low cost per capita infection rate assumption, fails the consistency tests for heterogeneous populations and gravity-weighting assumptions. Future modeling efforts in spatiotemporal disease modeling should be wary of this limitation, particularly when working with more heterogeneous or sparse populations. Our results provide guidance for testing that a model preserves desirable properties even when model inputs mask potential problems due to symmetry or homogeneity. We also provide a recipe for performing this type of verification, strengthening decision support tools.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Computational Study on the Effect of Thermal Boundary Conditions and Axial Aspect Ratio on Catalytic Oxidative Coupling of Methane

Packed-bed reactor models with a large reactor-diameter-to-particle-diameter ratio (N > 10) are commonly used in catalysis research. Their use is underpinned by strong simplifying assumptions including unidirectional plug flow, negligible radial gradients, small axial diffusion, and isothermal operation. However, the complex exothermic–endothermic nature of reactions like oxidative coupling of methane (OCM) coupled with heat transfer from the catalyst surface and convective heat losses from the reactor wall provides an interesting case study to evaluate packed-bed assumptions and understand axial and radial temperature variations that may impact conversion and selectivity. This computational study investigates the effect of thermal boundary conditions on catalyst performance in laboratory OCM reactors (N = ~13) through computational fluid dynamics (CFD) simulation. Further, the 1-D model typically used for modeling plug flow reactors assumes negligible radial temperature and species concentration gradients. This assumption is evaluated for OCM reactors over a range of geometric axial aspect ratios, defined as the reactor length divided by the diameter, comparing the 1-D with 3-D CFD results. 1-D model predictions of catalyst performance start to deviate from the 3-D model predictions as the axial aspect ratio decreases, specifically as diameter increases at constant length. In the work, the 1-D model assumption is only found to be valid for axial aspect ratios higher than 1.6, a result considered to be relevant for all exothermic catalytic reactors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗