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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.

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162 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Closed-Form Solutions for the Equations of Motion of the Heavy Symmetrical Top with One Point Fixed

The Equations of Motion (EOM) for the Heavy Symmetrical Top with One Point Fixed are highly non-linear. The literature describes the numerical methods that are used to resolve this Classical system including modern tools i.e. the Runge-Kutta Fourth Order method. It is more difficult to derivate closed-form solutions for the EOM and as mentioned in the literature it is not always possible to find the close-form solution for all the EOM. Fortunately, there are a few examples available that will serve as a guide to move further on in this topic. It is the purpose of this paper to find a methodology that will produce the solutions for a given subset of EOM that fulfill certain requisites. The report is organized as follows: it starts with a very short summary of the literature available on this topic and quickly follows into the derivation of the EOM using the Euler-Lagrange method. The Routhian will be used to reduce the size of the expression. It continues with the formulation of the Classical cubic function (f(u)) through a novel process. The roots of f(u) are of the outmost importance to be able to find the EOM closed-form solution, and once the final roots are selected the general method that will produce the closed-form solutions is presented. Two sets of examples are included to show the validity of the process and comparisons of the results from the closed-form solutions vs. the numerical results for these examples are shown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Equations of Motion for the Vertical Rigid-Body Rotor: Linear and Nonlinear Cases

Centuries ago, the prolific mathematician Leonhard Euler (1707–1783) wrote down the equations of motion (EOM) for the heavy symmetrical top with one point fixed. The resulting set of equations turned out to be nonlinear and had a limited number of closed-form solutions. Today, tools such as transfer matrix and finite elements enable the calculation of the rotor dynamic properties for rotor-bearing systems. Some of these tools rely on the “linearized” version of the EOM to calculate the eigenvalues, unbalance response, or transients in these systems. In fact, industry standards mandate that rotors be precisely balanced to have safe operational characteristics. However, in some cases, the nonlinear aspect of the EOM should be considered. The purpose of this paper is to show examples of how the linear vs. nonlinear formulations differ. This paper will also show how excessive unbalance is capable of dramatically altering the behavior of the system and can produce chaotic motions associated with the “jump” phenomenon.

42 ENGINEERING↗
DOE OSTI2021

MFIX DEM Enhancement for Industry-Relevant Flows (Final Report)

The overall goal of this two-phase project is to implement performance improvements of the Multiphase Flow with Interphase Exchanges (MFIX) Discrete Element Model (DEM) code that enable a transformative shift for industrial use. Prior to this effort, the largest simulations performed using MFIX are O(10 7 ) particles. This falls short of the O(10 9 ) particle simulations that must be completed on a timescale of days or weeks (vs. months or years) to enable simulations with physically-relevant domain sizes to be incorporated into industrial design cycles within five years. This was accomplished by tailoring best-in-class practices to bear on the unique challenges posed by the MFIX-DEM algorithm and code base. Scientific simulations (e.g., in cosmology, turbulent combustion) routinely use massively parallel computing to update far more particles in short wall clock times. Results from Phase 1 (1.5 years in duration) indicated significant gains in speed were possible for a wide range of benchmark cases. Moreover, a survey sent to >35 companies indicates that the timing is ideal for such an enhanced tool, with >80% of the respondents indicating that DEM is already value-added or will be within the next 5 years, and >70% of the respondents indicating that improved speed is the top computational priority. In Phase 2 (3.5 years in duration), the two major barriers that hinder industry from effectively using multiphase Computational Fluid Dynamics (CFD) to cut costs and improve performance, namely computational overhead and confidence in predictions, continued to be addressed. Regarding the former, the results from Phase 1 to guide the effort, with enhancements focused on an improved time-stepping algorithm and particle sorting. Four target problems of 1 billion particles each and increasing complexity were identified: homogeneous cooling, tumbler with continuous particle size distribution, discharge from a rectangular hopper and a cylindrical riser. Each of these were successfully simulated for relevant time scales (on order of seconds) using less than 24 hours of wall clock time. These represent the first 1-billion particle DEM simulations performed with MFIX, namely using the MFIX-Exa code. This code is currently under development at NETL in collaboration with Lawrence Berkeley National Laboratory. Regarding the second barrier on predictive uncertainty, experiments from Phase 1 (interacting nozzles - hydrodynamics only) and Phase 2 (very small-scale segregation experiments) were used to demonstrate the ability of two simplified approaches to uncertainty quantification (UQ). By limiting the number of particles, UQ based on the simplified treatment was compared to standard UQ, which was shown to have much higher computational demands. Experiments were also performed on a pilot-scale stripper unit to provide validation data for future CFD-DEM simulations and UQ.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

304L Can Crush Validation Studies

Accurate prediction of ductile behavior of structural alloys up to and including failure is essential in component or system failure assessment, which is necessary for nuclear weapons alteration and life extensions programs of Sandia National Laboratories. Modeling such behavior requires computational capabilities to robustly capture strong nonlinearities (geometric and material), rate- dependent and temperature-dependent properties, and ductile failure mechanisms. This study's objective is to validate numerical simulations of a high-deformation crush of a stainless steel can. The process consists of identifying a suitable can geometry and loading conditions, conducting the laboratory testing, developing a high-quality Sierra/SM simulation, and then drawing comparisons between model and measurement to assess the fitness of the simulation in regards to material model (plasticity), finite element model construction, and failure model. Following previous material model calibration, a J 2 plasticity model with a microstructural BCJ failure model is employed to model the test specimen made of 304L stainless steel. Simulated results are verified and validated through mesh and mass-scaling convergence studies, parameter sensitivity studies, and a comparison to experimental data. The converged mesh and degree of mass-scaling are the mesh discretization with 140,372 elements, and a mass scaling with a target time increment of 1.0e-6 seconds and time step scale factor of 0.5, respectively. Results from the coupled thermal-mechanical explicit dynamic analysis are comparable to the experimental data. Simulated global force vs displacement (F/D) response predicts key points such as yield, ultimate, and kinks of the experimental F/D response. Furthermore, the final deformed shape of the can and field data predicted from the analysis are similar to that of the deformed can, as measured by 3D optical CMM scans and DIC data from the experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enabling Floating Solar Photovoltaic (FPV) Deployment: FPV Technical Potential Assessment for Southeast Asia

Southeast Asia (SE Asia) is a region with growing energy demand and increasing development of floating solar photovoltaic (FPV) systems, which can help meet countries' renewable energy and energy security goals. This study uses a high-level geospatial assessment methodology to estimate the technical potential for monofacial and bifacial FPV on reservoirs and natural waterbodies in the ten countries within the Association of Southeast Asian Nations (ASEAN). Technical potential consists of the suitable waterbody area for FPV development (km 2 ), the capacity of FPV that could be installed on this suitable area (MW), and the annual energy that could be generated from these installations (GWh/year). This first-of-its-kind FPV technical potential assessment for SE Asia can help policymakers and planners better understand the role that FPV could play in meeting regional energy demand and can ultimately guide investment decisions. Although this work focuses on SE Asia, the methodology may also be applicable for countries in other regions, with adaptations.

14 SOLAR ENERGY↗
DOE OSTI2020

Robust Control of Wave Energy Converters Using Unstructured Uncertainty

In the design of ocean wave energy converters, proper control design is essential to the maximization of the power generation performance for the device. However, in realistic applications, this control design must be undertaken in the presence of model uncertainty. This paper considers the use of robust control theory to optimize the nominal performance for a wave energy converter in stochastic waves, subject to the constraint that the controller be stability-robust to unstructured uncertainties. We formulate the problem as a multi-objective optimal control problem, in which the primary objective is the maximization of power generation for the nominal system, and the competing objective is the norm of the uncertainty input/output channel. This optimal control problem is nonconvex, and we therefore propose an iterative algorithm that can be used to arrive at a local optimal solution. This iterative approach employs the concept of Iterative Convex Overbounding, in the context of the classical Method of Centers. Here, the methodology is demonstrated on a model of a single, buoy- type wave energy converter.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Shotgun Immunoproteomic Approach for the Discovery of Linear B-Cell Epitopes in Biothreat Agents Francisella tularensis and Burkholderia pseudomallei

Peptide-based subunit vaccines are coming to the forefront of current vaccine approaches, with safety and cost-effective production among their top advantages. Peptide vaccine formulations consist of multiple synthetic linear epitopes that together trigger desired immune responses that can result in robust immune memory. The advantages of linear compared to conformational epitopes are their simple structure, ease of synthesis, and ability to stimulate immune responses by means that do not require complex 3D conformation. Prediction of linear epitopes through use of computational tools is fast and cost-effective, but typically of low accuracy, necessitating extensive experimentation to verify results. On the other hand, identification of linear epitopes through experimental screening has been an inefficient process that requires thorough characterization of previously identified full-length protein antigens, or laborious techniques involving genetic manipulation of organisms. In this study, we apply a newly developed generalizable screening method that enables efficient identification of B-cell epitopes in the proteomes of pathogenic bacteria. As a test case, we used this method to identify epitopes in the proteome of Francisella tularensis (Ft), a Select Agent with a well-characterized immunoproteome. Our screen identified many peptides that map to known antigens, including verified and predicted outer membrane proteins and extracellular proteins, validating the utility of this approach. We then used the method to identify seroreactive peptides in the less characterized immunoproteome of Select Agent Burkholderia pseudomallei (Bp). This screen revealed known Bp antigens as well as proteins that have not been previously identified as antigens. Although B-cell epitope prediction tools Bepipred 2.0 and iBCE-EL classified many of our seroreactive peptides as epitopes, they did not score them significantly higher than the non-reactive tryptic peptides in our study, nor did they assign higher scores to seroreactive peptides from known Ft or Bp antigens, highlighting the need for experimental data instead of relying on computational epitope predictions alone. The present workflow is easily adaptable to detecting peptide targets relevant to the immune systems of other mammalian species, including humans (depending upon the availability of convalescent sera from patients), and could aid in accelerating the discovery of B-cell epitopes and development of vaccines to counter emerging biological threats.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline

A rapid response is necessary to contain emergent biological outbreaks before they can become pandemics. The novel coronavirus (SARS-CoV-2) that causes COVID-19 was first reported in December of 2019 in Wuhan, China and reached most corners of the globe in less than two months. In just over a year since the initial infections, COVID-19 infected almost 100 million people worldwide. Although similar to SARS-CoV and MERS-CoV, SARS-CoV-2 has resisted treatments that are effective against other coronaviruses. Crystal structures of two SARS-CoV-2 proteins, spike protein and main protease, have been reported and can serve as targets for studies in neutralizing this threat. We have employed molecular docking, molecular dynamics simulations, and machine learning to identify from a library of 26 million molecules possible candidate compounds that may attenuate or neutralize the effects of this virus. The viability of selected candidate compounds against SARS-CoV-2 was determined experimentally by biolayer interferometry and FRET-based activity protein assays along with virus-based assays. In the pseudovirus assay, imatinib and lapatinib had IC 50 values below 10 μM, while candesartan cilexetil had an IC 50 value of approximately 67 µM against M pro in a FRET-based activity assay. Comparatively, candesartan cilexetil had the highest selectivity index of all compounds tested as its half-maximal cytotoxicity concentration 50 (CC 50 ) value was the only one greater than the limit of the assay (>100 μM).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Overexpression of the Mas1 gene mitigated LPS-induced inflammatory injury in mammary epithelial cells by inhibiting the NF-κB/MAPKs signaling pathways

Breast infection is the primary etiology of mastitis in dairy cows, leading to a reduction in the quality of dairy products and resulting in substantial economic losses for animal husbandry. Although antibiotic treatment can eliminate the pathogenic microorganisms that induce mastitis, it cannot repair the inflammatory damage of mammary epithelial cells and blood milk barrier. Mas1 is a G protein-coupled receptor, and its role in lipopolysaccharide (LPS) -induced inflammatory injury to mammary epithelial cells has not been studied. LPS treatment of EpH4 EV cells led to a significant downregulation of Mas1 transcript levels, which attracted our great interest, suggesting that Mas1 may be an important target for the treatment of mastitis. Therefore, this study intends to verify the role of Mas1 in the inflammatory injury of EpH4 EV cells by gene overexpression technology and gene silencing technology. The findings demonstrated that the overexpression of the Mas1 gene effectively reversed the activation of the nuclear factor-κB/mitogen-activated protein kinase (NF-κB/MAPK) signaling pathways induced by LPS, while also suppressing the upregulation of pro-inflammatory mediators. Furthermore, overexpression of the Mas1 gene reversed the downregulation of zonula occludens 1 (ZO-1), Occludin, and Claudin-3 caused by LPS, suggesting that Mas1 could promote to repair the blood-milk barrier. However, the silencing of the Mas1 gene using siRNA resulted in a contrasting effect. These results indicated that Mas1 alleviated the inflammatory injury of mammary epithelial cells induced by LPS.

Yan, Shuping↗
DOE OSTI2020

Single Amino Acid Mutations Affect Zika Virus Replication In Vitro and Virulence In Vivo

The 2014–2016 Zika virus (ZIKV) epidemic in the Americas resulted in large deposits of next-generation sequencing data from clinical samples. This resource was mined to identify emerging mutations and trends in mutations as the outbreak progressed over time. Information on transmission dynamics, prevalence, and persistence of intra-host mutants, and the position of a mutation on a protein were then used to prioritize 544 reported mutations based on their ability to impact ZIKV phenotype. Using this criteria, six mutants (representing naturally occurring mutations) were generated as synthetic infectious clones using a 2015 Puerto Rican epidemic strain PRVABC59 as the parental backbone. The phenotypes of these naturally occurring variants were examined using both cell culture and murine model systems. Mutants had distinct phenotypes, including changes in replication rate, embryo death, and decreased head size. In particular, a NS2B mutant previously detected during in vivo studies in rhesus macaques was found to cause lethal infections in adult mice, abortions in pregnant females, and increased viral genome copies in both brain tissue and blood of female mice. Additionally, mutants with changes in the region of NS3 that interfaces with NS5 during replication displayed reduced replication in the blood of adult mice. This analytical pathway, integrating both bioinformatic and wet lab experiments, provides a foundation for understanding how naturally occurring single mutations affect disease outcome and can be used to predict the of severity of future ZIKV outbreaks. To determine if naturally occurring individual mutations in the Zika virus epidemic genotype affect viral virulence or replication rate in vitro or in vivo, we generated an infectious clone representing the epidemic genotype of stain Puerto Rico, 2015. Using this clone, six mutants were created by changing nucleotides in the genome to cause one to two amino acid substitutions in the encoded proteins. The six mutants we generated represent mutations that differentiated the early epidemic genotype from genotypes that were either ancestral or that occurred later in the epidemic. We assayed each mutant for changes in growth rate, and for virulence in adult mice and pregnant mice. Three of the mutants caused catastrophic embryo effects including increased embryonic death or significant decrease in head diameter. Three other mutants that had mutations in a genome region associated with replication resulted in changes in in vitro and in vivo replication rates. These results illustrate the potential impact of individual mutations in viral phenotype.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Project Phase 1 Report: Reducing Data Center Peak Cooling Demand and Energy Costs With Cold Underground Thermal Energy Storage (Cold UTES)

Cold Underground Thermal Energy Storage (Cold UTES) is an ultra-long duration grid energy storage technology. With Cold-UTES, low-cost grid power is converted to cold thermal energy and stored in the native subsurface rock at the point of use. Cold UTES is one approach within the general category of engineered geothermal systems. Cold UTES for peak-hour cooling of data centers (DCs) was studied for deployment in Maricopa County, Arizona and Loudoun County, Virgina using thermal storage capacities from 4 GWh-th to over 1,000 GWh-th (>1 Terawatt-hour). The two sites have different power and transmission systems, available grid energy resources, daily and seasonal load profiles, weather conditions, and grid regulatory requirements. The study results indicate high value for both locations and because of this, likely indicates value across most of the US and the world. The basis of the study was a 1,000 MW-e hourly electric use of DC computing and auxiliary loads, which was modeled as 1 GW-th of thermal load to a dry cooled heat rejection system - i.e. a cooling system that does not consume water. The electric power required for cooling the DC varies as the air temperature changes. In cold weather only the dry-coolers are used, with an electrical load for cooling load as low as 10 MW-e. In hot summer hours, chillers and dry- coolers are required, which raises the electrical load for cooling load to as much as 300 MW-e. The continuous and peak cooling electrical loads result in a grid interconnection requirement of no less than 1,300 MW-e. From both a grid and thermal design modeling perspective the 1.3 GW-e could either be a single facility or result from the total load at multiple sites.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Closed-Form Solutions for the Equations of Motion of the Heavy Symmetrical Top with One Point Fixed

The equations of motion (EOM) for the heavy symmetrical top with one point fixed are highly nonlinear. The literature describes the numerical methods that are used to resolve this classical system, including modern tools, such as the Runge–Kutta fourth–order method. Finding the derivate of closed-form solutions for the EOM is more difficult and, as mentioned in the literature, discovering the solution is not always possible for all the EOM. Fortunately, a few examples are available that serve as a guide to move further in this topic. The purpose of this paper is to find a methodology that will produce the solutions for a given subset of EOMs that fulfill certain requisites. This paper summarizes the literature available on this topic and then follows with the derivation of the EOM using the Euler–Lagrange method. The Routhian method will be used to reduce the size of the expression, and it continues with the formulation of the classical cubic function, ƒ(u), through a novel process. The roots of ƒ(u) are of the utmost importance in finding the EOM closed-form solution, and once the final roots are selected, the general method that will produce the closed-form solutions is presented. Two sets of examples are included to show the validity of the process, and comparisons of the results from the closed-form solutions vs. the numerical results for these examples are shown.

Laos, Hector↗
DOE OSTI2021

Equations of Motion for the Vertical Rigid-Body Rotor: Linear and Nonlinear Cases

Centuries ago, the prolific mathematician Leonhard Euler (1707–1783) wrote down the equations of motion (EOM) for the heavy symmetrical top with one point fixed. The resulting set of equations turned out to be nonlinear and had a limited number of closed-form solutions.Today, tools such as transfer matrix and finite elements enable the calculation of the rotordynamic properties for rotor-bearing systems. Some of these tools rely on the “linearized” version of the EOM to calculate the eigenvalues, unbalance response, or transients in these systems.In fact, industry standards mandate that rotors be precisely balanced to have safe operational characteristics. However, in some cases, the nonlinear aspect of the EOM should be considered.The purpose of this chapter is to show examples of how the linear vs. nonlinear formulations differ. This chapter also shows how excessive unbalance is capable of dramatically altering the behavior of the system and can produce chaotic motions associated with the “jump” phenomenon.

Laos, Hector↗
DOE OSTI2021

Compounds for central reactivation of organophosphorus-based compound-inhibited acetylcholinesterase and/or inactivation of organophosphorus-based acetylcholinesterase inhibitors and related compositions methods and systems for making and using them

Described herein are oxime compounds capable of inactivating OP-based AChE inhibitors, crossing the blood brain barrier (BBB), and/or reactivation of OP-inhibited acetylcholinesterase (AChE) and related methods, systems and compositions for inactivation of one or more OP-based AChE inhibitors, therapeutic and/or prophylactic treatment of an individual, and/or decomposition of OP-based AChE inhibitors for decontamination.

Valdez, Carlos A.↗
DOE OSTI2023

Integrating Variable Renewable Energy in Power Systems: Fundamentals for the Greater Mekong Subregion

This presentation is an introduction to foundational concepts for integrating variable renewable energy (VRE) into bulk power systems, with a focus on the Greater Mekong Subregion. It contains fundamentals on challenges and solutions for VRE integration (e.g., wind and solar PV), as well as deep dives on energy storage, floating solar PV (FPV), and cross-border energy trade (CBET). Case studies are contained throughout.

Cambodia↗
DOE OSTI2023

Enabling Floating Solar Photovoltaic (FPV) Deployment: FPV Technical Potential Assessment for Southeast Asia

Southeast Asia (SE Asia) is a region with growing energy demand and increasing development of floating solar photovoltaic (FPV) systems, which can help meet countries' renewable energy and energy security goals. This study uses a high-level geospatial assessment methodology to estimate the technical potential for monofacial and bifacial FPV on reservoirs and natural waterbodies in the ten countries within the Association of Southeast Asian Nations (ASEAN). Technical potential consists of the suitable waterbody area for FPV development (km2), the capacity of FPV that could be installed on this suitable area (MW), and the annual energy that could be generated from these installations (GWh/year). This first-of-its-kind FPV technical potential assessment for SE Asia can help policymakers and planners better understand the role that FPV could play in meeting regional energy demand and can ultimately guide investment decisions. Although this work focuses on SE Asia, the methodology may also be applicable for countries in other regions, with adaptations. The FPV technical potential results are also integrated into the Renewable Energy (RE) Data Explorer online tool (https://www.re-explorer.org/).

bifacial↗