Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “replication”

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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

SupraCells: Living Mammalian Cells Protected within Functional Modular Nanoparticle‐Based Exoskeletons

Abstract Creating a synthetic exoskeleton from abiotic materials to protect delicate mammalian cells and impart them with new functionalities could revolutionize fields like cell‐based sensing and create diverse new cellular phenotypes. Herein, the concept of “SupraCells,” which are living mammalian cells encapsulated and protected within functional modular nanoparticle‐based exoskeletons, is introduced. Exoskeletons are generated within seconds through immediate interparticle and cell/particle complexation that abolishes the macropinocytotic and endocytotic nanoparticle internalization pathways that occur without complexation. SupraCell formation is shown to be generalizable to wide classes of nanoparticles and various types of cells. It induces a spore‐like state, wherein cells do not replicate or spread on surfaces but are endowed with extremophile properties, for example, resistance to osmotic stress, reactive oxygen species, pH, and UV exposure, along with abiotic properties like magnetism, conductivity, and multifluorescence. Upon decomplexation cells return to their normal replicative states. SupraCells represent a new class of living hybrid materials with a broad range of functionalities.

Zhu, Wei↗
DOE OSTI2019

Hopper flows of mixtures of spherical and rod‐like particles via the multisphere method

Abstract The discharge of granular media from hoppers plays a vital role in many solids handling operations. The dynamic flow of poly‐disperse nonspherical particles differs markedly from mono‐disperse spheres and highlights the need to rigorously account for particle shape effects. The multisphere discrete element method (MS‐DEM) was utilized here to examine the bulk packing fraction, discharge rate, collisional stress tensor, and order parameter of a bi‐disperse sphere‐rod mixture evacuating a hopper. A modified form of the Myers and Sellers correlation with variable shape factor is capable of replicating the MS‐DEM discharge data. The collisional stress tensor is observed to be highly symmetric for mono‐disperse spheres but becomes asymmetric when rod‐like particles are introduced. The order parameter within the hopper increases significantly during discharge and the rod‐like particles undergo shear induced alignment with their long dimensions orthogonal to the outflow plane.

Lattanzi, Aaron M.↗
DOE OSTI2020

A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors**

The COVID-19 pathogen, SARS-CoV-2, requires its main protease (SC2M Pro ) to digest two of its translated long polypeptides to form a number of mature proteins that are essential for viral replication and pathogenesis. Inhibition of this vital proteolytic process is effective in preventing the virus from replicating in infected cells and therefore provides a potential COVID-19 treatment option. Guided by previous medicinal chemistry studies about SARS-CoV-1 main protease (SC1M Pro ), we have designed and synthesized a series of SC2M Pro inhibitors that contain β-(S-2-oxopyrrolidin-3-yl)-alaninal (Opal) for the formation of a reversible covalent bond with the SC2M Pro active-site cysteine C145. All inhibitors display high potency with K i values at or below 100 nM. The most potent compound, MPI3, has as a K i value of 8.3 nM. Crystallographic analyses of SC2M Pro bound to seven inhibitors indicated both formation of a covalent bond with C145 and structural rearrangement from the apoenzyme to accommodate the inhibitors. Virus inhibition assays revealed that several inhibitors have high potency in inhibiting the SARS-CoV-2-induced cytopathogenic effect in both Vero E6 and A549/ACE2 cells. Two inhibitors, MPI5 and MPI8, completely prevented the SARS-CoV-2-induced cytopathogenic effect in Vero E6 cells at 2.5-5 μM and A549/ACE2 cells at 0.16-0.31 μM. Their virus inhibition potency is much higher than that of some existing molecules that are under preclinical and clinical investigations for the treatment of COVID-19. Our study indicates that there is a large chemical space that needs to be explored for the development of SC2M Pro inhibitors with ultra-high antiviral potency.

3C-like protease↗
DOE OSTI2016

Global‐view coefficients: a data management solution for parallel quantum Monte Carlo applications

Summary Quantum Monte Carlo (QMC) applications perform simulation with respect to an initial state of the quantum mechanical system, which is often captured by using a cubic B‐spline basis. This representation is stored as a read‐only table of coefficients and accesses to the table are generated at random as part of the Monte Carlo simulation. Current QMC applications, such as QWalk and QMCPACK, replicate this table at every process or node, which limits scalability because increasing the number of processors does not enable larger systems to be run. We present a partitioned global address space approach to transparently managing this data using Global Arrays in a manner that allows the memory of multiple nodes to be aggregated. We develop an automated data management system that significantly reduces communication overheads, enabling new capabilities for QMC codes. Experimental results with QWalk and QMCPACK demonstrate the effectiveness of the data management system. Copyright © 2016 John Wiley & Sons, Ltd.

Niu, Qingpeng↗
DOE OSTI2021

BrazilClim : The overcoming of limitations of pre‐existing bioclimate data

Abstract Species distribution modelling has become instrumental in assessing the influence of environmental conditions on the occurrence or abundance of taxa. The set of environmental layers used for this purpose is a crucial aspect, for which different climate‐based (bioclimatic) datasets have been recently developed. These bioclimatic variables result from combinations of precipitation and temperatures surfaces. Here, we explored both the performance and possibility of improving some of the currently available bioclimatic databases, through an evaluation of the precipitation and temperatures surfaces used to generate them. For this purpose, we used a combination of statistic and graphic approaches. We focused on Brazil, not only due to its natural megadiversity, but also due to its continental size and orographic heterogeneity: an excellent ground for refining methods replicable elsewhere. We found a better match between the climatic data measured on‐field and Tropical Rainfall Measuring Mission (TRMM 3B43 v7) in the case of precipitation, and the surfaces provided by the National Oceanic and Atmospheric Administration (NOAA) in the case of temperatures, sources uncommonly used for species niche modelling. We gauge‐calibrated the best performing surfaces using machine‐learning algorithms and generated corrected surfaces that allowed us to create BrazilClim: a database of bioclimatic variables, based on improved primary surfaces, which will result in more assertive predicted distributions and more actual pictures of the species' ecological requirements for megadiverse Brazil, an approach replicable elsewhere. All primary and bioclimatic surfaces generated for this study may be freely downloaded.

Ramoni‐Perazzi, Paolo↗
DOE OSTI2025

A Poromechanical Framework for Internal Interactions Induced by Solid Inclusions

The framework of poromechanics is generalized to simulate the multiscale behavior of porous media subjected to internal loadings stemming from the growth of solid inclusions. This generalization is designed to enable the study of anisotropic internal stress generation from solid growth within the pores, while recovering isotropic fluid-induced loading as a particular case. For this purpose, a mathematical strategy to define constitutive tensors in a thermodynamically consistent form is proposed, thus offering new opportunities for determining the poromechanical properties of a porous solid through advanced experimentation or micromechanical models. The framework is specialized by means of established elastic solutions for single pore–matrix interaction, as well as through homogenization schemes considering the interaction among congruent pores. In particular, the second Eshelby solution and the Tanaka–Mori–Benveniste homogenization scheme are used to derive a microporoelastic model. At an elemental scale, the model is tested under mixed control conditions by replicating different scenarios of geomaterial testing. In addition, the model characteristics are outlined with reference to inelastic microscopic loadings replicating chemo-mechanical forcing, such as expansive crystal formation. Through a series of parametric analyses, it is shown that the microstructure of the pores significantly influences the properties of porous media. Most notably, it is shown that the effects of a solid forming within the pores depend in a highly nonlinear fashion on the constitutive characteristics of the inhomogeneities and can therefore not be readily quantified or predicted without models capturing the diverse multiscale interactions among pores, inhomogeneities, and matrix.

chemomechanics↗
DOE OSTI2020

Advancing reliability assessments of photovoltaic modules and materials using combined-accelerated stress testing

Previously undiscovered failure modes in photovoltaic (PV) modules continue to emerge in field installations despite passing protocols for design qualification and quality assurance. Failure to detect these modes prior to widespread use could be attributed to the limitations of present-day standard accelerated stress tests (ASTs), which are primarily designed to identify known degradation or failure modes at the time of development by applying simultaneous or sequential stress factors (usually two at most). Here, we introduce an accelerated testing method known as the combined-accelerated stress test (C-AST), which simultaneously combines multiple stress factors of the natural environment. Simultaneous combination of multiple stress factors allows for improved identification of failure modes with better ability to detect modes not known a priori. A demonstration experiment was conducted that reproduced the field-observed cracking of polyamide- (PA-) and polyvinylidene fluoride (PVDF)–based backsheet films, a failure mode that was not detected by current design qualification and quality assurance testing requirements. In this work, a two-phase testing protocol was implemented. The first cycle (“Tropical”) is a predominantly high-humidity and high-temperature test designed to replicate harsh tropical climates. The second cycle (“Multi-season”) was designed to replicate drier and more temperate conditions found in continental or desert climates. Testing was conducted on 2 × 2-cell crystalline-silicon cell miniature modules constructed with both ultraviolet (UV)–transmitting and UV-blocking encapsulants. Cracking failures were observed within a cumulative 120 days of the Tropical condition for one of the PA-based backsheets and after 84 days of Tropical cycle followed by 42 days of the Multi-season cycle for the PVDF-based backsheet, which are both consistent with failures seen in fielded modules. In addition to backsheet cracking, degradation modes were observed including solder/interconnect fatigue, various light-induced degradation modes, backsheet delamination, discoloration, corrosion, and cell cracking. The ability to simultaneously apply multiple stress factors may allow many of the test sequences within the standardized design qualification procedure to be performed using a single test setup.

14 SOLAR ENERGY↗
DOE OSTI2025

Torsional twist of the SARS ‐ CoV and SARS ‐ CoV ‐2 SUD ‐N and SUD ‐M domains

Abstract Coronavirus non‐structural protein 3 (nsp3) forms hexameric crowns of pores in the double membrane vesicle that houses the replication–transcription complex. Nsp3 in SARS‐like viruses has three unique domains absent in other coronavirus nsp3 proteins. Two of these, SUD‐N (Macrodomain 2) and SUD‐M (Macrodomain 3), form two lobes connected by a peptide linker and an interdomain disulfide bridge. We resolve the first complete x‐ray structure of SARS‐CoV SUD‐N/M as well as a mutant variant of SARS‐CoV‐2 SUD‐N/M modified to restore cysteines for interdomain disulfide bond naturally lost by evolution. Comparative analysis of all structures revealed SUD‐N and SUD‐M are not rigidly associated but rather have significant rotational flexibility. Phylogenetic analysis supports that the potential to form the disulfide bond is common across betacoronavirus isolates from many bat species and civets, but also one or both of the cysteines that form the disulfide bond are absent across isolates from bats and pangolins. The absence of these cysteines does not impact viral replication or protein translation.

Rosas‐Lemus, Monica [Department of Microbiology‐Im↗
DOE OSTI2024

Large-Volume Injection and Assessment of Reference Standards for n -Alkane δD and δ 13 C Analysis via Gas Chromatography Isotope Ratio Mass Spectrometry

Compound-specific stable isotope analysis of hydrogen (δD) and carbon (δ 13 C) in organic compounds is a valuable tool in biogeochemical research. A key limitation of this method is the relatively large amount of sample required to achieve desirable precision. We developed a large-volume (20 μL) injection method that allows for high throughput analysis of less concentrated samples and tested it for δ 13 C and δD measurements of n-alkanes. We also conducted a comparison of reference standards and assessed several methods to normalize and correct n-alkane δD and δ13C measurements. The mean precision of the δD method based on 233 environmental n-alkane samples (two to three replications per sample) is 4.0‰ (1σ, estimated from the weighted mean of the pooled unbiased standard deviations) and 0.46‰ (1σ) for δ 13 C from 37 environmental samples (two to three replications per sample). The evaluation of reference standards shows that the use of n-alkane standards with large offsets in δD values in adjacent n-alkane chains can lead to biases in measurement correction. The large-volume injection method shows good reproducibility of δ 13 C and δD measurements of n-alkanes and reduces the required sample concentration by about 80%. We propose that for δD measurements, a reference standard set should be used in which each reference standard has a limited range of δD values and no adjacent n-alkane chains, to minimize memory effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fourier Neural Networks as Function Approximators and Differential Equation Solvers

We present a Fourier neural network (FNN) that can be mapped directly to the Fourier decomposition. The choice of activation and loss function yields results that replicate a Fourier series expansion closely while preserving a straightforward architecture with a single hidden layer. The simplicity of this network architecture facilitates the integration with any other higher-complexity networks, at a data pre- or postprocessing stage. We validate this FNN on naturally periodic smooth functions and on piecewise continuous periodic functions. We showcase the use of this FNN for modeling or solving partial differential equations with periodic boundary conditions. The main advantages of the current approach are the validity of the solution outside the training region, interpretability of the trained model, and simplicity of use.

Fourier decomposition↗
DOE OSTI2021

Understanding flavin electronic structure and spectra

Abstract Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible. This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Theoretical and Physical Chemistry > Spectroscopy

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

3D Coded SUMMA: Communication-Efficient and Robust Parallel Matrix Multiplication

In this paper, we propose a novel fault-tolerant parallel matrix multiplication algorithm called 3D Coded SUMMA that achieves higher failure-tolerance than replication-based schemes for the same amount of redundancy. This work bridges the gap between recent developments in coded computing and fault-tolerance in high-performance computing (HPC). The core idea of coded computing is the same as algorithm-based fault-tolerance (ABFT), which is weaving redundancy in the computation using error-correcting codes. In particular, we show that MatDot codes, an innovative code construction for parallel matrix multiplications, can be integrated into three-dimensional SUMMA (Scalable Universal Matrix Multiplication Algorithm [30]) in a communication-avoiding manner. To tolerate any two node failures, the proposed 3D Coded SUMMA requires ~50% less redundancy than replication, while the overhead in execution time is only about 5–10%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Uncertain role of clouds in shaping summertime atmosphere-sea ice connections in reanalyses and CMIP6 models

Downwelling longwave radiation (DLR) driven by the atmospheric and cloud conditions in the troposphere is suggested to be a dominant factor to determine the summertime net surface energy budget over the Arctic Ocean and thus plays a key role to shape the September sea ice. We use reanalyses and the self-organizing map (SOM) method to distinguish CMIP6 model performance in replicating the observed strong atmosphere-DLR connection. We find all models can reasonably simulate the linkage between key atmosphere variables and the clear sky DLR but behave differently in replicating the atmosphere-DLR connection due to cloud forcing. In ERA5 and strongly coupled models, tropospheric high pressure is associated with decreased clouds in the mid- and high-levels and increased clouds near the surface. This out-of-phase structure indicates that DLR cloud forcing is nearly neutral, making the clear sky DLR more important to bridge JJA circulation to late-summer sea ice. In MERRA-2 and weakly coupled models, tropospheric clouds display a vertically homogeneous reduction; the cloud DLR is thus strongly reduced due to the cooling effect, which partially cancels out the clear sky DLR and makes the total DLR less efficient to translate circulation forcing to sea ice. The differences of cloud vertical distribution in CMIP6 appear to be differentiated by circulation related relative humidity. Therefore, a better understanding of the discrepancy of different reanalyses and remote sensing products is critical to comprehensively evaluate simulated interactions among circulation, clouds, sea ice and energy budget at the surface in summer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Super Resolution Digital Image Correlation (SR-DIC): an Alternative to Image Stitching at High Magnifications

Abstract Background High-resolution Digital Image Correlation (DIC) measurements have previously been produced by stitching of neighboring images, which often requires short working distances. Separately, the image processing community has developed super resolution (SR) imaging techniques, which improve resolution by combining multiple overlapping images. Objective This work investigates the novel pairing of super resolution with digital image correlation, as an alternative method to produce high-resolution full-field strain measurements. Methods First, an image reconstruction test is performed, comparing the ability of three previously published SR algorithms to replicate a high-resolution image. Second, an applied translation is compared against DIC measurement using both low- and super-resolution images. Third, a ring sample is mechanically deformed and DIC strain measurements from low- and super-resolution images are compared. Results SR measurements show improvements compared to low-resolution images, although they do not perfectly replicate the high-resolution image. SR-DIC demonstrates reduced error and improved confidence in measuring rigid body translation when compared to low resolution alternatives, and it also shows improvement in spatial resolution for strain measurements of ring deformation. Conclusions Super resolution imaging can be effectively paired with Digital Image Correlation, offering improved spatial resolution, reduced error, and increased measurement confidence.

Hansen, R. S.↗
DOE OSTI2024

Monte Carlo Simulations of 347H Stainless Steel Aging for the Synthetic Generation of Microstructures Under Creep Conditions

Here, a Monte Carlo simulation method capable of replicating the kinetics of M 23 C 6 precipitation in 347H stainless steels was developed for the purpose of producing synthetic microstructures that approximate its microstructural evolution under aging periods of up to 10,000 hours at temperatures between 600 °C and 750 °C. To accomplish this, experimental data from the literature was used to parameterize simulations and replicate the nucleation and growth kinetics of M 23 C 6 particles within 347H and similar austenitic stainless steel alloys. These simulations were found to have considerable fidelity to previous efforts to study the precipitation of M 23 C 6 in other 300 series stainless steel alloys. Synthetic 347H microstructures were then generated that accounted the effects of aging temperature, duration, dislocation density, and the presence of boron within the microstructure. These simulations predict several key trends, those being that (1) the size of M 23 C 6 precipitates decreased with aging temperature and (2) the growth rate of M 23 C 6 particles decreased with aging temperature. Further, while (3) the addition of dislocation density due to creep conditions resulted in increasing intragranular nucleation of M 23 C 6 precipitates with increasing dislocation density and (4) B additions within the microstructure led to modest increases in precipitate size above 700 °C, which indicates that more complex physics are necessary to account for the presence of B.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of Powder Carrier on the Morphology and Compressive Strength of Iron Foams: Water vs Camphene

With its well-known popularity in structural applications, considerable attention has recently been paid to iron (Fe) and its oxides for its promising functional applications such as biodegradable implants, water-splitting electrodes, and the anode of lithium-ion batteries. For these applications, iron and its oxides can be even further utilized in the form of porous structures. In order to control the pore size, shape, and amount, we synthesized Fe foams using suspensions of micrometric Fe{sub 2}O{sub 3} powder reduced to Fe via freeze casting in water or liquid camphene as a solvent through sublimation of either ice or camphene under 5 pct H{sub 2}/Ar gas and sintering. We then compared them and found that the resulting Fe foam using water as a solvent (p = 71.7 pct) showed aligned lamellar macropores replicating ice dendrite colonies, while Fe foam using camphene as a solvent (p = 68.0 pct) exhibited interconnected equiaxed macropores replicating camphene dendrites. For all directions with respect to the loading axis, the compressive behavior of the water-based Fe foam with a directional elongated wall pore structure was anisotropic (11.6 ± 0.9 MPa vs 7.8 ± 0.8 MPa), whereas that of the camphene-based Fe foam with a random round pore structure was nearly isotropic (12.0 ± 1.1 MPa vs 11.6 ± 0.4 MPa).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Domain decomposition in the GPU-accelerated Shift Monte Carlo code

The GPU solver within the Shift continuous-energy Monte Carlo neutron transport code has been extended to provide domain decomposition in addition to domain replication to enable the solution of problems with memory requirements exceeding the capacity of a single GPU. The strategy follows the Multiple Set, Overlapping Domain (MSOD) approach that is used in Shift’s CPU solver and integrates into the event-based algorithm used for Shift’s GPU solver. Furthermore, the ability to assign processors to spatial domains non-uniformly has been maintained. In this work, two different approaches for communicating particle data between domains are considered, and multiple criteria for load balancing problems have been investigated. Numerical results are presented for both fresh and depleted small modular nuclear reactor (SMR) cores. A parallel efficiency of approximately 80% was achieved with up to 16 spatial domains measured relative to full domain replication. A scaling study on the Summit supercomputer demonstrates a weak scaling parallel efficiency of over 90% on over 24000 GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A methodology to develop multi-physics dynamic fuel cell system models validated with vehicle realistic drive cycle data

Fuel cell (FC) technology has been identified as a technically attractive solution to decarbonize the transportation sector, especially for heavy-duty vehicles. In this context, the industry and the scientific community are in need of advanced fuel cell systems (FCS) models that are able to replicate real -world operating conditions. Due to the scarcity of said models in the open literature, this study aimed to develop a comprehensive methodology to calibrate and validate multi -physics dynamic FCS models. Therefore, the key contribution of this paper is the detailed description of the calibration process for each component and the calibration order. The specific focus here was to accurately describe the behavior of the FC stack as well as the cathode, anode, and cooling circuits of the balance of plant. The model was calibrated with the aid of experimental data from a Toyota Mirai FC electric vehicle, which was predominantly retrieved from the vehicle's Controller Area Network (CAN) bus system thereby negating the need for major intrusion into the powertrain system. The validation process was deemed successful with the model being able to truthfully replicate the characteristics of the FC vehicle operated on the World-wide harmonized Light duty Test Cycle (WLTC) 3b and US06 driving cycle. The time -resolved physical parameters such as the cathode pressure, mass flow, or the FC stack temperature were captured with high fidelity, while the overall performance parameters such as the H2 consumption in the stack and the system, and the compressor energy consumption were predicted accurately with a deviation lower than 0.47%, 1.75% and 1.89% with respect to the experimental data, respectively.

Lopez-Juarez, Marcos↗