Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “experimental”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27

Experimental and Numerical Investigation of the NASA High Efficiency Centrifugal Compressor Vaned Stage Geometry and Aerodynamic Performance

Since its inception in the early 2010s, the NASA High Efficiency Centrifugal Compressor (HECC) has been enigmatic for the propulsion research community: experimental data and numerical simulations of the stage have generally not aligned in their quantifications of performance metrics. Typically, the fault for these disagreements is assigned to the numerical simulations as the simulations are models, and models are inherently incomplete representations of the experiment. This “incompleteness” may manifest in assumptions regarding roughness or heat transfer, simplifications of the flow path (i.e., neglecting bleed flows), or the oft-scapegoated turbulence model. In the case of HECC, recent work showed unexpected discrepancies between the intended impeller geometry defined in the design report (termed Design-Intent) and the manufactured impeller used in the experimental campaigns (termed As-Manufactured). That work used numerical simulations to establish that the geometric differences between the Design-Intent and As-Manufactured impellers were significant enough to result in drastically different performance predictions for the HECC vaneless diffuser configuration. The Design-Intent impeller simulations over predicted the performance relative to the experiment, whereas the As-Manufactured simulations better represented the experimental data, both in terms of one-dimensional performance metrics and spanwise flow profiles. This effort expands on that work by examining in detail the geometry and aerodynamic performance of the HECC vaned diffuser configuration. Further differences between the Design-Intent and As-Manufactured geometries have been discovered in the vaned diffuser and exit guide vanes, and these differences are documented herein. The summations of the geometric differences for all of the components were used to create two numerical models of HECC vaned diffuser configuration: the Design-Intent simulations which are generated from the original geometry definitions given in the design report and the As-Manufactured simulations which are the best available representation of the manufactured compressor hardware used in the experimental test campaigns. In congruence with the earlier vaneless diffuser work, the numerical predictions of the Design-Intent choked mass flow rate, total pressure ratio, and efficiency were notably greater than that of the As-Manufactured simulations. To increase confidence in the experimental dataset, measurements from a recent test campaign conducted in 2024 are used to validate the original experimental data acquired from 2012 to 2014 with good repeatability overall, especially considering the passage of time and differences in the data acquisition systems between the test campaigns. Both numerical simulations were then extensively evaluated against the experimental data. The As-Manufactured simulations provided better estimates of the stage performance than the Design-Intent cases in terms of most performance metrics. Nonetheless, more detailed results still show opportunities for improvement. Despite a more accurate representation of the physical hardware, characterization of the impeller work input remains a challenge even for rigorously developed numerical models.

centrifugal compressor↗

Thermodynamic Model and Initial Experimental Investigation of Air Dehumidification through Electrically Charged Vapor Capturing Electrostatic Droplets

The removal of water vapor from the air to reduce relative humidity is a well known indoor environmental comfort requirement. Common dehumidification approaches require a substantial amount of energy and usually involve the cooling of atmospheric humid air below its dew point or the use of absorbent/adsorbent materials to extract water vapor out of the air. More recently, researchers investigated the effect of electrostatic forces for enhancing water vapor condensation with the goal to reduce the energy consumption associated with dehumidification. However, the studies are limited, and there is a lack of correlations that can predict the dehumidification rate. In this thesis, a broad theoretical investigation to study the electrostatically enhanced condensation processes was carried out. These processes consist of the use of highly charged particles, preferably highly charged water droplets to attract polar water vapor molecules to their surfaces and promote condensation, a phenomenon known as dielectrophoresis. The electrical charge promotes the reduction of the vapor pressure on the droplets' surface with respect to the saturated pressure predicted by the Kelvin equation on curved surfaces and, consequently, the equilibrium between evaporation and condensation is shifted towards condensation. This investigation resulted in the development of a thermodynamics model, which was able to predict an effective size range of the charged droplets for optimal dehumidification, under ideal conditions. The range resulted in about 2 to 4 m in diameter, while the electrical charge was kept to the maximum limit predicted by the Rayleigh model. A sensitivity analysis on the variation of the size and the charge of the charged droplets was also performed. In terms of dehumidification rates, when six electrospray heads, i.e. the maximum number of heads tested in the experimental campaign, were considered, the model predicted very limited rates, way lower than the target of this research, i.e. a dehumidification rate in terms of relative humidity of 5 % with an air flow rate of 5 cfm. While ways to increase this rate existed, their implementation proved difficult for this initial investigation. According to the requirements predicted by the model, the use of electrosprays appeared the most suitable solution for the production of small but highly charged droplets. The electrospray features and operational modes were studied in detail and an electrospray assembly was designed to be tested in this initial experimental investigation. For this initial investigation, an experimental system was designed and built to validate the thermodynamics model and with the goal to achieve a dehumidification rate of 5 % in terms of relative humidity with an air flow rate of 5 cfm. The experimental system consisted of a wind tunnel test apparatus, dew point sensors, thermocouples for temperature measurements, pressure sensors and other devices. The experimental system was equipped with a computerized data acquisition and storage system. The system was suitable to evaluate the air water content differential before and after the test section where the electrospray heads were installed. The air water content differential was evaluated in terms of the ∆ω/ω_1 ratio, to eliminate the dependence on the dry bulb temperature along the test apparatus. This work presented initial experimental data for electrostatically enhanced dehumidification processes. Working parameters, such as air and water flow rates, high voltage potentials and polarity, deionized water types with different electrical conductivity, were varied to find the best combination for an improved dehumidification. With the set up used and the conditions considered, it was never possible to achieve a 5 % dehumidification rate with 5 cfm. In general, the dehumidification rate was always limited and lower than 1 % for all the air flow rates considered and mainly within the uncertainty of the dew point sensors. These results confirmed the already limited predictions of the thermodynamics model, for ideal conditions and the interesting and promising results obtained in some experimental investigations available in the open literature were not achievable in this thesis. The more probable reasons were the higher air flow rates considered and the complete absence of the use of cooling power, which was mainly implemented to facilitate the vapor condensation.

Morcelli, Stefano↗

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗

TU-H-BRA-07: Design, Construction, and Installation of An Experimental Beam Line for the Development of MRI-Linac Compatible Electron Accelerator

Purpose: MRI guided radiation therapy (MRIgRT) is a rapidly growing field; however, Linac operation in MRI fringe fields represents an ongoing challenge. We have previously shown in-silico that Linacs could be redesigned to function in the in-line orientation with no magnetic shielding by adopting an RF-gun configuration. Other authors have also published insilico studies of Linac operation in magnetic fields; however to date no experimental validation data is published. This work details the design, construction, and installation of an experimental beam line to validate our in-silico results. Methods: An RF-gun comprising 1.5 accelerating cells and capable of generating electron energies up to 3.2MeV is used. The experimental apparatus was designed to monitor both beam current (toroid current monitor), spot size (two phosphor screens with viewports), and generate peak magnetic fields of at least 1000G (three variable current electromagnetic coils). Thermal FEM simulations were developed to ensure coil temperature remained within 100degC. Other design considerations included beam disposal, vacuum maintenance, radiation shielding, earthquake safety, and machine protection interlocks. Results: The beam line has been designed, built, and installed in a radiation shielded bunker. Water cooling, power supplies, thermo-couples, cameras, and radiation shielding have been successfully connected and tested. Interlock testing, vacuum processing, and RF processing have been successfully completed. The first beam on is expected within weeks. The coil heating simulations show that with care, peak fields of up to 1200G (320G at cathode) can be produced using 40A current, which is well within the fields expected for MRI-Linac systems. The maximum coil temperature at this current was 84degC after 6 minutes. Conclusion: An experimental beam line has been constructed and installed at SLAC in order to experimentally characterise RF gun performance in in-line magnetic fields, validate in-silico design work, and provide the first published experimental data relating to accelerator functionality for MRIgRT.

43 PARTICLE ACCELERATORS↗

Experimentally Validated Numerical Models of Non-Isothermal Turbulent Mixing in High Temperature Reactors

In the Very High Temperature Reactor (VHTR), the non-uniform heat generation and flow maldistribution of coolant in the core generates conditions leading into the lower plenum with many jets at different temperatures and velocities. The hope is that the combined flow becomes fully mixed in a short distance so that the fluctuating temperatures in the mixing region do not cause unwanted thermal stresses in the supporting structures. These cyclic thermal stresses can cause degradation of the wall microstructure including crack initiation and growth, ultimately leading to the fatigue failure in the lower plenum, and can be accelerated by the high temperature environment in the VHTR. The focus of this project was to provide experimental data for future validation of computational efforts aimed at capturing the turbulent mixing in the lower plenum. Computational fluid dynamics (CFD) is also used as part of this effort to assess the requirements to model fundamental flows with application to the lower plenum as well at the applied flow conditions that mimic the experimental facilities. These efforts will lay the groundwork for future incorporation of stress analysis as well as fatigue and failure studies for multiple VHTR components. An additional emphasis is placed on reduced order models (ROM) using canonical flows, which will help to balance computational expense and accuracy and enable future work in uncertainty quantification. The flow in the lower plenum is extremely complex with hundreds of cooling jets entering and then being forced to change directions by 90° while navigating through an array of cylindrical support posts. Generating experimental data for such a complicated flow is difficult, not to mention that the computational requirements to generate an adequate temporal and spatial sampling is extremely expensive and time consuming. Therefore, the ultimate focus of this research is a “unit cell” which consists of six jets in the presence of a crossflow, and seven cylindrical support posts. It is scaled to achieve similar ranges of key dimensionless numbers. This serves to mimic flow conditions in different regions of the lower plenum by adjusting velocities, temperatures, and orientations, and represents a compromise between the complexity inside the full-scale application and the ideal conditions of a more fundamental study. In addition to the unit cell experiments and simulations, the complex flows in the VHTR lower plenum are broken down into a number of simplified (in some cases even fundamental) flows, two of which are turbulent jets and flow past cylinders. Each of these are studied, computationally and experimentally for isothermal and non-isothermal conditions. Flows where trusted experimental data is available in the literature (e.g., turbulent free jet), additional experiments are not needed. The result of these efforts is a database of experimental data and multiple computational studies, which provide an outlook to the requirements, needed to capture turbulent mixing flow physics The ROM results provide assessments for appropriate resource-light models that balance accuracy with reduced computational burdens.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

MicroRNAs as disease progression biomarkers and therapeutic targets in experimental autoimmune encephalomyelitis model of multiple sclerosis

Multiple sclerosis is an autoimmune neurodegenerative disease of the central nervous system characterized by pronounced inflammatory infiltrates entering the brain, spinal cord and optic nerve leading to demyelination. Focal demyelination is associated with relapsing-remitting multiple sclerosis, while progressive forms of the disease show axonal degeneration and neuronal loss. The tests currently used in the clinical diagnosis and management of multiple sclerosis have limitations due to specificity and sensitivity. MicroRNAs (miRNAs) are dysregulated in many diseases and disorders including demyelinating and neuroinflammatory diseases. A review of recent studies with the experimental autoimmune encephalomyelitis animal model (mostly female mice 6–12 weeks of age) has confirmed miRNAs as biomarkers of experimental autoimmune encephalomyelitis disease and importantly at the pre-onset (asymptomatic) stage when assessed in blood plasma and urine exosomes, and spinal cord tissue. The expression of certain miRNAs was also dysregulated at the onset and peak of disease in blood plasma and urine exosomes, brain and spinal cord tissue, and at the post-peak (chronic) stage of experimental autoimmune encephalomyelitis disease in spinal cord tissue. Therapies using miRNA mimics or inhibitors were found to delay the induction and alleviate the severity of experimental autoimmune encephalomyelitis disease. Interestingly, experimental autoimmune encephalomyelitis disease severity was reduced by overexpression of miR-146a, miR-23b, miR-497, miR-26a, and miR-20b, or by suppression of miR-182, miR-181c, miR-223, miR-155, and miR873. Further studies are warranted on determining more fully miRNA profiles in blood plasma and urine exosomes of experimental autoimmune encephalomyelitis animals since they could serve as biomarkers of asymptomatic multiple sclerosis and disease course. Additionally, studies should be performed with male mice of a similar age, and with aged male and female mice.

59 BASIC BIOLOGICAL SCIENCES↗

Experimental characterization of pressure drops and channel instabilities in helical coil SG tubes

Helical tube heat exchangers provide better heat transfer characteristics, an improved capability to accommodate stresses due to thermal expansions and a more compact design with respect to straight tube heat exchangers. For these advantages they are considered as an option for the Steam Generator (SG) of many new reactor projects of Generation III+ and Generation IV. In particular, their compactness fits well with the requirements of Small-medium Modular Reactors (SMRs) of integral design, where all the primary system components are located inside the reactor vessel. In this framework, thermal hydraulics of helical pipes has been studied in recent years by Politecnico di Milano in different experimental campaigns. Experiments have been carried out in a full-scale open loop test facility installed at SIET labs in Piacenza (Italy)), to simulate the SG of a typical SMR. The facility includes two helical pipes (1 m coil diameter, 32 m length, 8 m height), connected via lower and upper headers. Following recently completed experimental campaigns dedicated to pressure drops and density wave instabilities, this paper deals with a new experimental campaign focused on both pressure drops (single-phase flow and two-phase flow, laminar and turbulent regimes) and flow instabilities. The availability of a large number of experimental data, in particular on two-phase flow, is of fundamental interest for correlation development, model validation and code assessment. Two-phase pressure drops have been measured in adiabatic conditions, ranging from 200 to 600 kg/m{sup 2}s for the mass flux, from 30 to 60 bar for the pressure and from 0.1 to 1.0 for the flow quality. The channel characteristics mass flow rate - pressure drop has been determined experimentally in the range 10-40 bar, varying the mass flow rate at a fixed value of the thermal flux. In addition, single-phase pressure drops have been measured in both laminar and turbulent conditions. Density wave instabilities have been studied at mass flux from 100 to 400 kg/m{sup 2}s and pressure from 10 to 20 bar, to confirm the particular behavior of the stability boundary in helical geometry at low pressure and low mass flow rate. Finally, starting from the unstable regions identified from the experimental channel characteristics, Ledinegg type instabilities have been investigated to drawn stability maps with complete stable and unstable regions in the dimensionless plane N sub-N pch. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

An Experimental and Modeling Investigation on High-Rate Formability of Aluminum

This work describes the integrated experimental and modeling effort at PNNL to enhance the room-temperature formability of aluminum alloys by taking advantage of formability improvements generally associated with high-strain-rate forming. Al alloy AA5182-O sheets were deformed in near plane-strain conditions at strain-rates exceeding 1000 /s using the electrohydraulic forming (EHF) technique, and at quasi-static strain-rates via a bulge test. A novel capability, combining high-speed imaging with digital image correlation technique, was developed to quantify the deformation history during high-rate forming. Sheet deformation under high rates was modeled in Abaqus and validated with experimentally determined deformation data. The experimental results show a ~2.5x increase in formability at high rates, relative to quasi-static rates, under a proportional loading path that was verified by the experimental data. The model shows good correlation with the experimentally determined strain path. It is anticipated that such integrated experimental and modeling work will enable room-temperature forming of Al and industrial implementation of high-rate forming processes.

Rohatgi, Aashish↗

Dynamic Tensile Experimental Techniques for Geomaterials: A Comprehensive Review

Here, this review article is dedicated to the Dynamic Behavior of Materials Technical Division for celebrating the 75th anniversary of the Society for Experimental Mechanics (SEM). Understanding dynamic behavior of geomaterials is critical for analyzing and solving engineering problems of various applications related to underground explosions, seismic, airblast, and penetration events. Determining the dynamic tensile response of geomaterials has been a great challenge in experiments due to the nature of relatively low tensile strength and high brittleness. Various experimental approaches have been made in the past century, especially in the most recent half century, to understand the dynamic behavior of geomaterials in tension. In this review paper, we summarized the dynamic tensile experimental techniques for geomaterials that have been developed. The major dynamic tensile experimental techniques include dynamic direct tension, dynamic split tension, and spall tension. All three of the experimental techniques are based on Hopkinson or split Hopkinson (also known as Kolsky) bar techniques and principles. Finally, uniqueness and limitations for each experimental technique are also discussed.

36 MATERIALS SCIENCE↗

FTY720 attenuates intestinal injury and suppresses inflammation in experimental necrotizing enterocolitis via modulating CXCL5/CXCR2 axis

Highlights: • FTY720 reduces weight loss and improves survival in experimental NEC. • FTY720 ameliorates intestinal injury in experimental NEC. • FTY720 attenuates inflammatory response in experimental NEC. • FTY720 down-regulates CXCL5/CXCR2 axis in experimental NEC. Necrotizing enterocolitis (NEC) remains one of the leading causes of death in neonatal infants and new therapeutic strategies for NEC are urgently required. The immunomodulatory agent FTY720 has been shown to have protective effects in various inflammatory diseases. In this study, we hypothesized that treatment with FTY720 confers protection against experimental NEC. Experimental NEC was induced in five-day-old C57BL/6 neonatal mice by hyperosmolar formula feeding plus hypoxia and lipopolysaccharide (LPS) challenges. Induction of NEC resulted in substantial weight loss and high mortality compared to the control group, whereas FTY720 treatment significantly attenuated weight loss and improved survival in NEC-challenged neonatal mice. FTY720 treatment strongly ameliorated NEC-induced intestinal injury with reduced apoptosis and up-regulation of intestinal barrier proteins in the ileal tissues. Furthermore, FTY720 treatment abrogated NEC-initiated intestinal and systemic inflammation with markedly diminished inflammatory cytokines and chemokines. Moreover, FTY720 treatment suppressed NEC-activated CXCL5/CXCR2 axis with down-regulated expression of CXCL5 and CXCR2 at both mRNA and protein levels. Thus, we demonstrate that FTY720 protects neonatal mice against NEC-associated lethality by ameliorating intestinal injury and attenuating inflammation, possibly via its down-regulation of NEC-induced activation of intestinal CXCL5/CXCR2 axis.

60 APPLIED LIFE SCIENCES↗

Burning velocities of R-32/O 2 /N 2 mixtures: Experimental measurements and development of a validated detailed chemical kinetic model

This work entails characterizing the flammability of the refrigerant R-32 (CH 2 F 2 ) by both experimental measurements and modeling. Burning velocities S u were measured using a constant-volume spherical-flame method for R-32/O2/N 2 mixtures with O 2 /N 2 ratios ranging from 21% (synthetic air) to 40%, pressures of (1 to 3) bar, and equivalence ratios $\phi$ of (0.8 to 1.3). Based on a critical assessment of available data, and extended by our own calculations, a detailed chemical kinetic model was developed and key reactions determined using reaction path and sensitivity analyses. Initiation and combustion were identified as distinct kinetic regimes and burning velocities were found to be controlled by two primary reactions: unimolecular decomposition of CH 2 F 2 → CHF + HF and the subsequent reaction, CHF + O 2 → CHFO + O, the latter reaction initiating the radical chain propagating and branching by producing O atoms. Sensitive rate constants in the kinetic model were critically adjusted within their uncertainties and current knowledge bounds to best fit the experimental burning velocities. We found that rate constants in the model could be adjusted to match a given experimental S u for specific conditions (O 2 loading, P, T, $\phi$). This, however, then fixes predicted burning velocities for other all conditions within (3 to 4)% if physically realistic rate parameters are maintained. Thus, the entire set of experimental data is fit, not just to particular conditions. Relative random uncertainties in the experimental Su measurements were (4 to 6)%, but assumptions made for thermal radiation lost by the burned gas in the spherical-flame experiments add an additional systematic uncertainty. Systematic differences between the limiting cases of adiabatic (no thermal radiation lost) and optically-thin (all thermal radiation lost) varied significantly with conditions and ranged from (4 to 30)% at high to low velocities, respectively, translating into uncertainties of (2 to 15)% considering the average of two limiting cases. Comparison of experimental and kinetically modeled Su values suggests that the burned gas tends towards the optically-thin limit at the lowest pressures and fuel loadings and toward the adiabatic limit at the highest pressures and loadings. We tested and found support for this conclusion with a detailed analysis as a function of all the conditions (T, P, % O 2 , $\phi$). This behavior appears to transition from optically-thin to adiabatic as the density of the initial fuel increases, which results in increased CO 2 in the burned gas and thus increased absorption of the thermal radiation (consistent with the Beer-Lambert Law). The validated detailed model based on evaluated kinetics is shown to accurately predict burning velocities for R-32 O 2 /N 2 mixtures over a wide range of conditions and provides a reliable basis for extrapolation to other conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational and experimental analysis on Te-doped ZnSb thermoelectric material

Highlights: • Combined theoretical and experimental work on the Te-doping of thermoelectric ZnSb. • DFT calculation predict the influence of oxygen impurity on doping. • Experimental observation shows that Te-doped Zn4Sb3 is initially formed. • Transient Potential-Seebeck Microprobe scanning (T-PSM) used as a doping sensor. • An inert processing chain is a prerequisite for production of n-type ZnSb. - Abstract: We report a combined theoretical and experimental work on the tellurium doping of thermoelectric ZnSb. We investigated the influence of tellurium on the phase’s stabilities by DFT calculations. During experimental validation by SEM and EPMA characterization “needlelike” areas of Te-doped ZnSb were identified. The experimental results also highlight that for the compositions Zn{sub 0.5} Sb{sub 0.5-x} Te{sub x} the system reaches a non-equilibrium state where ZnSb, ZnTe and Te-doped ZnSb are simultaneously present. The determination of the doping mechanism has demonstrated the formation of Te-doped Zn{sub 4}Sb{sub 3} after quenching, leading to the formation of Te-doped ZnSb due to the zinc diffusion during annealing. Presumed from experimental observation oxygen prevents the tellurium diffusion. These results lead to the conclusion of an inert processing chain as a prerequisite for production of n-type ZnSb, which puts hurdles on a cheap and easily scalable tellurium doping for homogeneous and competitive products.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Experimental validation of simplified radionuclide transport bubble scrubbing code in sodium coolant pool

Solid radionuclides released following fuel pin failure may become entrained in gaseous fission products and be rapidly transported through the coolant pool to the cover gas region. Sensitivity studies on radionuclide transport have identified this potential pathway as one of both high concern and high uncertainty. The simplified radionuclide transport scrubbing code utilizes classical aerosol scrubbing mechanisms to model this phenomenon and predict aerosol masses reaching the cover gas region. This paper serves to validate this code in a sodium environment while conducting a parametric study to analyze the effects of aerosol size, bubble size, pool temperature, pool depth, aerosol density, and aerosol concentration. Through a series of experimental tests, it was determined that aerosol sizes ranging from 0.001 to 1.0 µm are of primary concern as aerosols in this range have a ratio of aerosol mass entering the sodium pool from the fuel pin to aerosol mass exiting the sodium pool to the cover gas region of less than 10. Further, the experimental results were found to match the trends found in the scrubbing model closely, but significantly more scrubbing was seen experimentally. Decreasing bubble size and increasing pool depth and aerosol density were all found to increase scrubbing both experimentally and theoretically. Pool temperature was found to have a negligible effect on scrubbing amounts; however, this was largely due to a subsequent increase in bubble size corresponding to increasing temperatures which offset the increase in scrubbing due to increased temperature. Varying aerosol concentration was found to have no effect on scrubbing ratios. A final series of tests was conducted for a more prototypic fuel pin failure with a heterogenous bubble swarm. From these tests, it was found that the experimental scrubbing quantities were larger than for the single bubble case. Overall, it was found that the simplified bubble transport scrubbing code accurately models the trends of the bubble scrubbing but provides a conservative estimate of scrubbing quantities. Model limitations fail to model the complex phenomena present for fission product scrubbing via bubble transport, but match trends seen experimentally.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Discrepancy quantification between experimental and simulated data of CO 2 adsorption isotherm using hierarchical Bayesian estimation

Here, to quantitatively analyze the inconsistencies commonly observed between experimental and simulated adsorption isotherms, parameter estimation of adsorption isotherm models was conducted by hierarchical Bayesian estimation with parameter uncertainties being quantified as probability distributions. The estimation method was implemented using Markov Chain Monte Carlo (MCMC) to analyze multiple data sets obtained from different sources, including a publicly available database. To describe the discrepancies of experimental and simulated adsorption data, the simulation data was set as the reference to which experimental measurements were compared. We applied the proposed approach to analyze CO 2 adsorption isotherms that are measured and simulated on zeolite 13X and MIL-101(Cr). In these case studies, the discrepancy of CO 2 adsorption isotherm was successfully quantified between experimental measurements and predictions given by molecular simulations using Grand Canonical Monte Carlo (GCMC), where uncertainties were quantified as probability distributions. Furthermore, experimental data sets that agree well with the GCMC simulation have been identified, providing insights into experimental and measurement methods as well as choosing the right assumptions in the molecular simulation.

42 ENGINEERING↗

Discovering equations that govern experimental materials stability under environmental stress using scientific machine learning

Abstract While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, extracting fungible knowledge representations from experimental data remains an elusive task. In this manuscript, we use ML to infer the underlying differential equation (DE) from experimental data of degrading organic-inorganic methylammonium lead iodide (MAPI) perovskite thin films under environmental stressors (elevated temperature, humidity, and light). Using a sparse regression algorithm, we find that the underlying DE governing MAPI degradation across a broad temperature range of 35 to 85 °C is described minimally by a second-order polynomial. This DE corresponds to the Verhulst logistic function, which describes reaction kinetics analogous to self-propagating reactions. We examine the robustness of our conclusions to experimental variance and Gaussian noise and describe the experimental limits within which this methodology can be applied. Our study highlights the promise and challenges associated with ML-aided scientific discovery by demonstrating its application in experimental chemical and materials systems.

36 MATERIALS SCIENCE↗

Experimental determination of the magnetic anisotropy in five-coordinated Co( II ) field-induced single molecule magnets

Magnetic anisotropy of the central metal atom is a crucial property of single molecule magnets (SMMs). Small structural changes can alter the magnetic properties, and accurate experimental methods to investigate magnetic anisotropy are therefore critical. Here, we investigate two five-coordinated Co( II ) SMMs, [CoCl 2 Cltpy] (1) and [CoBr 2 Cltpy] (2) (Cltpy = 4′-chloro-2,2′:6′,2′′-terpyridine), through multiple techniques. Ab initio theoretical calculations performed on the two compounds show that both possess axial magnetic anisotropy with the magnetic easy axis pointing towards one of the terminal halogen atoms. Theoretical calculations on SMMs are typically done on isolated molecular species, and to validate this approximation the magnetic anisotropy was further studied through experimental techniques. EPR measurements confirm an axial anisotropy of 1, and magnetic measurements provide experimental Zero-Field Splitting (ZFS) parameters, showing that the values from theoretical calculations are slightly overestimated. The X-ray electron density determined from 20 K single-crystal synchrotron X-ray diffraction data provides estimated d-orbital populations also suggesting axial magnetic anisotropy in both systems, and furthermore suggesting a more pronounced axiality in 1 compared to 2. This is in good agreement with the results obtained from both magnetic measurements and theoretical calculations. The magnetic anisotropy of 1 is quantified experimentally through polarized powder neutron diffraction via the site susceptibility method, confirming an axial magnetic anisotropy of the compound. A slight deviation in the easy axis direction is observed between experimental and theoretical results. This, together with the overestimation of the ZFS parameters from theoretical calculations, shows that experimental investigation of the magnetic anisotropy of SMMs is of high relevance. Magnetic anisotropy of the central metal atom is a crucial property of single molecule magnets (SMMs).

Slavensky, Hannah H. [Aarhus Univ. (Denmark)] (ORC↗

Measurement and control system for cryogenic helium gas bearing turbo-expander experimental platform based on Siemens PLC S7-300

An experimental platform for cryogenic Helium gas bearing turbo-expanders is established at the Technical Institute of Physics and Chemistry, Chinese Academy of Sciences. This turbo-expander experimental platform is designed for performance testing and experimental research on Helium turbo-expanders with different sizes from the liquid hydrogen temperature to the room temperature region. A measurement and control system based on Siemens PLC S7-300 for this turbo-expander experimental platform is developed. Proper sensors are selected to measure such parameters as temperature, pressure, rotation speed and air flow rate. All the collected data to be processed are transformed and transmitted to S7-300 CPU. Siemens S7-300 series PLC CPU315-2PN/DP is as master station and two sets of ET200M DP remote expand I/O is as slave station. Profibus-DP field communication is established between master station and slave stations. The upper computer Human Machine Interface (HMI) is compiled using Siemens configuration software WinCC V6.2. The upper computer communicates with PLC by means of industrial Ethernet. Centralized monitoring and distributed control is achieved. Experimental results show that this measurement and control system has fulfilled the test requirement for the turbo-expander experimental platform.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

The Materials Genome Initiative, a national effort to introduce new materials into the market faster and at lower cost, has made significant progress in computational simulation and modeling of materials. To build on this progress, a large amount of experimental data for validating these models, and informing more sophisticated ones, will be required. High-throughput experimentation generates large volumes of experimental data using combinatorial materials synthesis and rapid measurement techniques, making it an ideal experimental complement to bring the Materials Genome Initiative vision to fruition. This paper reviews the state-of-the-art results, opportunities, and challenges in high-throughput experimentation for materials design. As a result, a major conclusion is that an effort to deploy a federated network of high-throughput experimental (synthesis and characterization) tools, which are integrated with a modern materials data infrastructure, is needed.

36 MATERIALS SCIENCE↗