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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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Study of Ionic Mass Transport in Non-Conventional Electrolytes for Energy Storage and Carbon Capture Applications

In the field of energy storage, electrolytes are the materials or liquids used to transport ions or redox active chemicals to facilitate an electrochemical process. Conventional electrolytes are the most common form of electrolyte used and consist of salts dissolved in a liquid solvent medium. While conventional electrolytes are generally inexpensive and work well with lithium-ion batteries, they have many shortfalls however, such as corrosion of the cell, flammability, toxicity, price, and incompatibility with other metals. This project investigates the fundamental properties in nonconventional electrolyte systems with an initial focus on eutectics being made. Using electrochemical methods ( Cyclic Voltammetry (CV), Impedance, Conductance, etc.), we are studying the study of electrolyte systems containing ions used for thermal, chemical, or electrochemical energy storage such as Li + , Mg 2+ , Na + , K + , Al 3+ , CO 3 2- , Cl - , and O 2- . This research looks at how ion mobility effects the electrochemical characteristics and properties in green energy applications.

25 ENERGY STORAGE↗
DOE OSTI2021

Next Generation Chemical Agent Detection Architecture [Poster]

Sandia National Labs (SNL)-designed, portable chemical warfare agent (CWA) detection systems consist of three-stages: collection, separation, and detection. We use microfabrication technologies to miniaturize these stages and to reduce the overall size, weight, power, and (potentially) cost of the final system. Our newest system consists of a multi-dimensional separation stage and an miniature ion mobility spectrometer (IMS) detector for unprecedented system sensitivity, selectivity, and depth of target list.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

Agilent AgileBioFoundry CRADA (Final Report)

The mission of this CRADA with Agilent was to couple powerful MS platforms (QQQ, IM-QTOF-MS) with Agilent’s novel Ultra-High-Performance Liquid Chromatography (UHPLC) fast metabolomic workflows and perform ABF Machine Learning (ML) to generated datasets. Agilent transferred UHPLC methods to PNNL and LBNL and methods were implemented and demonstrated in both labs, achieving total acquisition times of < 10 min. Metabolites analyzed using Agilent’s shared methods included metabolites from central carbon metabolism, common across hosts, and metabolites unique to engineered strains. Standards were acquired in an UHPLC-Drift Tube Ion Mobility Mass Spectrometer (DTIMS) system for the first time within the context of ABF and methods were optimized based on Agilent’s protocols. Samples from ABF hosts Pseudomonas putida, Aspergillus pseudoterreus, Aspergillus niger and Rhodosporidium toruloides were analyzed using the UHPLC-DTIMS platform for a total of 276 runs. A data analysis workflow compatible with the Experimental Data Depot (EDD) and completely shareable was developed for the acquired UHPLC-DTIMS data. Samples were analyzed using a Data Independent Acquisition Approach (DIA), which for most of the standards provided more transitions therefore increasing detection confidence. Using the data acquired by PNNL, LBNL, and Agilent’s specifications from previous ML projects, SNL applied an ensemble ML strategy to pick the best performing model for automated LC-method selection. Finally, with the contribution of the participant labs and Agilent, SNL developed an Automated Method Selection (AMS) software tool to predict the best liquid chromatography method for analysis of any new molecules of interest. Samples with novel pathways and new metabolite targets of interest are generated at a high pace in the ABF. Therefore, our accomplishment in this CRADA improved the efficiency and accuracy of strain testing by developing and implementing fast analytical methods, robust processing tools, and software for predicting the best methods for UHPLC analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Resolving Lipid Structures for Threat-Agnostic Signatures

Development of threat-agnostic biosignatures is critical for the detection of and response to biological threats that go beyond the historical list-based approach. Lipids are a class of structurally diverse biomolecules that hold great promise as relevant threat-agnostic biosignatures, yet the fundamental challenge of resolving and decoding structural differences among lipids remains an obstacle in the pursuit of signature development. Structural analysis of complex lipids remains stymied due to spectral complexity and the inability to resolve low abundance lipids. To address these challenges, we integrated ozonolysis with ion mobility mass spectrometry (IMS-MS) analysis to determine the structural information for complex lipid species and (2) reduced lipid sample complexity prior to introduction into the IMS-MS using normal phase high pressure liquid chromatography (HPLC) to enable the ozonolysis of low abundance lipids. We applied these new capabilities to define the lipid structures in antimicrobial resistant (AMR) and antimicrobial susceptible (AMS) biothreat organism Yersinia pestis and cells infected with Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Molecular Hypernetworks for Exploration of Multi-Dimensional Metabolomics Data (Chyper)

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and help address the challenge of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used, for example, in the Global Natural Products Social Molecular Networking platform, are an increasingly popular computational strategy for exploring and visualizing molecular relationships and improving annotation. MNs use graph representations to show the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated to a single molecular identity. However, more advanced methods may better represent the complexity present in samples. Our work aims to increase confidence in annotation propagation by extending molecular network methods to include “molecular hypernetworks” (MHNs), able to natively represent multiway relationships among observations supporting both human and analytical processing. In this paper we first introduce MHNs illustrated with simple examples, and demonstrate how to build them from liquid chromatography- and ion mobility spectrometry- separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Agilent AgileBioFoundry CRADA

NTESS, LBNL, PNNL, and Agilent are collaborating to expand a prototype system that processes hundreds of samples per day by UHPLC-QTOF mass spectrometric-based target methods for both metabolomic and proteomic application sin support the needs of strain optimization. Extending this technology to targeted triple quadrupole and drift tube ion mobility spectrometry mass spectrometric analyses offers direct advantages.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Agilent CRADA (Abstract)

The CRADA between Agilent Technologies Inc. and Battelle will focus on five software components as listed below: Prototype 4D Feature Finding functionality with a particular focus on recovering low level features and extending the bottom end dynamic range of IM-MS technology. Compare and contrast developments to current 4D Feature Finding capabilities. Highlight important algorithmic aspects employed. Implement the PNNL saturation correction algorithm. Agilent will give PNNL the needed data file access API and assistance in understanding it implementation and any needed instrumental aspects. Supported high resolution products to include Agilent’s TOF, QTOF and IM-QTOF mass spectrometers. PNNL will then work with Agilent to benchmark performance. Implementation of the PNNL Hadamard de-multiplexing algorithm. Agilent will give provide PNNL the needed date file access API access and as needed assistance in understanding the current Agilent multiplexed IM offering. PNNL will then work with Agilent on benchmark performance. Add ion mobility collision cross sections to existing and new metabolomic libraries for data analysis with Agilent’s informatics program MPP/ID Browser. PNNL will work with Agilent to create a software pipeline that takes data from chemical and metabolic standards and properly formats it for inclusion in MPP accessible libraries, using the collision cross section as a new separation dimension. Improvements of MPP multidimensional matching to identify metabolomic features using multiple characteristics beyond retention time and accurate mass. Most significantly matching will include analyte collision cross section with proposed support for sample fraction or RapidFire cartridge and fragmentation spectra. PNNL will work with Agilent to modify and improve the current MPP analysis pipeline to allow for creating, aligning, and identifying MS features defined by accurate mass, collision cross section and chromatographic retention time. As additional criteria such as fraction or RapidFire cartridge type are supported in the identification process, then they also will become part of the automation workflow. This includes the automation of said system to work with command line program (i.e. not a GUI) sufficient for programmatic execution in a pipeline.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

FY24 Progress Report on Viscosity and Thermal Conductivity Measurements of Nuclear Industry Relevant Chloride Salts: An Experimental and Computational Study

As presented in this report, experimental and computational techniques were performed to assess the viscosity and thermal conductivity of key alkali and actinide chloride mixtures for molten salt reactor developers. These mixtures were pure LiCl, NaCl-KCl, LiCl-NaCl, LiCl-KCl, LiCl-NaCl-KCl, and NaCl-UCl 3 . Experimental measurements of viscosity were performed with a rolling ball viscometer, whereas experimental measurements of thermal conductivity were performed with a variable gap apparatus. Additional benchmarking work was performed using both property measurement systems to prepare for x-ray radiography in stainless-steel crucibles for viscosity and to ensure that calibration methods were accurate for thermal conductivity before assessing the NaCl-UCl 3 system. Validation data for the NaCl-UCl 3 in literature are minimal. Details on the calibration methods, salt measurement processes, and sources of error and uncertainty are discussed in detail for both property measurements. The computational methods described herein involved ab-initio molecular dynamics (AIMD) calculations using CP2K. The calculations were performed for the LiCl-KCl-NaCl and NaCl-UCl 3 systems. These calculations not only provided thermophysical property estimations for comparison to experimental data, but they also allowed for the determination of diffusion coefficients, coordination numbers, and radial distribution functions to provide insight into ion mobility and local coordination environments, which is linked to macroscopic property trends.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Molecular Vision - Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification

We are currently at risk of generating false conclusions based on limited methods to identify small molecules in biological systems and in chemical forensics. By definition, the chemical structures of novel small molecules have not been determined, let alone measured or synthesized. Currently, unambiguous structure determination of small molecules is constrained by the time and effort needed to isolate compounds and perform de novo structure elucidation using laboratory-based methods, significantly extending the time to inform mitigation strategies. To address this gap, we have developed a deep learning approach to directly map molecular structure to experimental signatures. We aim to unify measurement technologies employed in untargeted small molecule identification studies—such as infrared (IR) spectrometry, tandem mass spectrometry (MS/MS), ion mobility spectrometry-derived collision cross section (CCS)—through use of a multimodal, multitask deep learning architecture. Where existing methods require direct generation of information-rich spectra and/or properties, an inherently difficult task, we will simplify molecular signature-based identification by posing the problem as a recognition or retrieval task. The model is thus presented with relevant endpoints – structure and one or more molecular signatures – and need only determine whether they are semantically related. Thus, our approach offers the following advantages over existing techniques: (i) circumvents difficulties associated with direct generation of molecular signatures from structure and structure from signatures; (ii) incorporates multiple molecular signatures simultaneously, as available, to support identification; and (iii) enables rapid computation of structural embeddings toward broad coverage of known chemical space. Taken together, the approach removes the need to explicitly obtain or compute reference spectra, representing a powerful method for compound identification that requires only experimentally observed signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tuning Solvation Dynamics of Electrolytes at Their Eutectic Point Through Halide Identity

Deep eutectic solvents (DESs) are regarded as highly promising solvent systems for redox flow batteries. DESs, composed of choline halides (ChX, X = F − , Cl − , Br − , I − ) and ethylene glycol (EG), exhibit distinct physicochemical properties at their eutectic points, including halide-dependent phase behavior, viscosity, polarity, conductivity, and solvation dynamics. In this study, we investigate the effects of the halide identity on the solvation properties of ChX:EG mixtures at varying mol % of ChX salt content. The solvatochromic polarity based on ET(30) measurements indicates higher polarity for larger halides (I − > Br − ) than for smaller halides (Cl − > F − ), which exhibit larger compensating solvation shells. The ionic conductivity follows the trend of the solvent fluidity (the inverse of the viscosity), namely ChCl > ChBr > ChI > ChF, influenced by the ion mobility and solvodynamic radii. Measurements of the liquidus temperatures (T L ) reveal that the system with ChCl exhibits the deepest eutectic point (at ~20 mol % ChCl), while ChBr and ChI have shallower minima at ~10 mol % ChBr and ~3 mol % ChI, respectively. ChF does not display a eutectic transition but instead appears to readily supercool at salt concentrations above 30 mol % ChF. Consistent with the phase transition measurements, femtosecond transient absorption spectroscopy shows that in the ChCl system, the solvation dynamics become faster with an increasing salt concentration up to ~16.67 mol %, after which the dynamics slow down with further increases in the salt content. The ChF-based system exhibits similar behavior, though with slower dynamics. In contrast, the solvation dynamics of the systems containing ChBr and ChI monotonously slow down with an increasing salt concentration, in agreement with the phase transition measurements, which show that the eutectic points occur at low salt concentrations. These measurements suggest that the solvent composition and, in particular, the identity of the halide anion play a significant role in the solvation behavior of these ethylene-glycol-based DESs, offering a foundation for tuning the DES properties for specific applications.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Collection, release, and detection of analytes with polymer composite sampling materials

A unique fiber core sampler composition, related systems, and techniques for designing, making, and using the same are described. The sampler is used to interface with existing field instrumentation, such as Ion Mobility Spectrometer (IMS) equipment. Desired sampler characteristics include its: stiffness/flexibility; thermal mass and conductivity; specific heat; trace substance collection/release dependability, sensitivity and repeatability; thickness; reusability; durability; stability for thermal cleaning; and the like. In one form the sampler has a glass fiber core with a thickness less than 0.3 millimeter that is coated with a polymer including one or more of: polymeric organofluorine, polyimide, polyamide, PolyBenzlmidazole (PBI), PolyDiMethylSiloxane (PDMS), sulfonated tetrafluoroethylene (PFSA) and Poly(2,6-diphenyl-p-phenylene Oxide) (PPPO). Multiple polymer coatings with the same or different polymer types may be included, core/substrate surface functionalization utilized, and/or the core/substrate may be at partially filled with thermally conductive particles.

Addleman, Raymond S.↗
DOE OSTI2021

Method and apparatus for spatial compression and increased mobility resolution of ions

Methods and apparatuses for ion peak compression and increasing resolution of ions are disclosed. Packets of ions are introduced into a device. A first electric field is applied for dispersing the ion packets temporally or spatially according to their mobilities. A second intermittent traveling wave is applied for regrouping or merging the dispersed ion packets into a lesser number of trapping regions with narrower peaks. The ions packets are compressed into the narrower peak regions by varying a duty cycle of the intermittent traveling wave.

Ibrahim, Yehia M.↗
DOE OSTI2023

Conductivity and Transference Numbers in Lithium Salt-Doped Block Copolymeric Ionic Liquid Electrolytes

We present multiscale molecular dynamics simulation results comparing the conductivity and transference numbers in lithium salt-doped polymeric ionic liquids (PolyILs) and the lamellar phases of block copolymeric ionic liquids (coPolyILs). In both systems, the anion mobilities decreased with salt loading. Lithium ions exhibited negative mobilities in both systems, but the magnitudes decreased with an increase in salt concentrations. More interestingly, the anion mobilities were lower in the lamellar systems compared to homopolymers in magnitude, but the lithium ion mobilities and transference numbers were less negative in such systems. We examine the anion–cation and lithium–anion interactions in terms of radial distribution functions, coordination characteristics, and ion-pair relaxation timescales. Based on such analyses, we rationalize the salt concentration dependencies as a result of the interfacial interactions in lamellar systems and the competition between anion–cation and lithium–anion interactions in both PolyILs and coPolyILs. Altogether, the findings presented in this study demonstrate that the modified anion–cation and lithium–anion interactions in the microphase-separated coPolyILs may provide a strategy for realizing higher lithium ion transference numbers relative to the homopolymeric counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intercalation–exfoliation processes during ionic exchange reactions from sodium lepidocrocite-type titanate toward a proton-based trititanate structure

Topochemical reactions involving ionic exchange have been used to assess a large number of metastable compositions, particularly in layered metal oxides. This method encompasses complex reactions that are poorly explored, yet are of prime importance to understand and control the materials’ properties. In this work, we embark on investigating the reactions involved during the ionic exchange between a layered Na-titanate (lepidocrocite-type structure) and an acidic solution (HCl), leading to a protonic (H 3 O + ) titanate (trititanate structure). The reactions involve an ionic exchange provoking a structural change from the lepidocrocite-type to the trititanate structure as shown by real-space refinements of ex situ pair distribution function data. Mobile Na + ions are exchanged by hydronium ions inducing high proton mobility in the final structure. Moreover, the reaction was followed by ex situ 23 Na and 1 H solid-state MAS NMR which allowed, among other things, confirming that the Na + ions are in the interlayer space and specifying their local environment. Strikingly, the ionic exchange reaction induces progressive exfoliation of the Na-titanate particles leading to 2–5 nm thin elongated crystallites. To further understand the different steps associated with the ionic exchange, the evolution of the electrolytic conductivity, using conductimetric titration, has been monitored upon HCl addition, enabling characterization of the intercalation(H + )/de-intercalation(Na + ) reactions and assessing kinetic parameters. Accordingly, it is hypothesized that the exfoliation of the particles is due to the accumulation of charges at the particle level in relation to the rapid intercalation of protons. This work provides novel insights into ionic exchange reactions involved in layered oxide compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Circular Economy for Lithium-Ion Batteries Used in Mobile and Stationary Energy Storage: Drivers, Barriers, Enablers, and Policy Considerations

The demand for large-format lithium-ion batteries (LIB) is expected to continue in the U.S. to meet renewable energy and decarbonization goals. Total installed large-scale stationary battery energy storage is expected to increase almost 10-fold from 2021 to 2025 and LIBs account for 97% of the expected market share. Similarly, LIBs deployed in electric vehicles is expected to increase, with passenger electric vehicles alone expected to reach 16 million units on U.S. roads by 2030 and 46 million by 2025. The expected demand for LIBs brings supply chain concerns and a growing need for a circular economy for LIB materials. Domestic reuse and recycling is one potential circular economy solution for LIB. This presentation identifies drivers, barriers, and enablers to a circular economy for LIBs, as well as, the current U.S. law and regulatory landscape for the reuse and recycling of LIB materials, and how certain policy frameworks impact reuse and end-of-life management decisions for LIB materials.

barriers↗
DOE OSTI2021

A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids

In this work, we present results of a multiscale simulation study involving coarse-graining and reverse-mapping steps probing at an atomistic resolution the influence of morphology on ion transport in block copolymer polymeric ionic liquids. We provide a detailed description of the multiscale simulation methodology and then describe the results in the context of four microphase-separated morphologies: two lamella systems, a cylinder, and a gyroid morphology. For the framework adopted in this study (in which the total number of ions was maintained fixed), morphology had little influence on the fraction of ions segregating to the interface and the coordination and hopping characteristics of such interfacially present ions. Such results manifested in anion mobilities being insensitive to the morphology once the dimensionality of the morphology was accounted for. Overall, our results are consistent with the hypothesis that the mobility of ions in such microphase-separated morphologies, after accounting for the dimensionality effects, can be roughly correlated to a linear superposition based on the fraction of bulk anions, which possess mobilities unperturbed from their values in the conducting homopolymers, and the interfacial anions, which exhibit much lower mobilities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Circular Economy for Lithium-Ion Batteries Used in Mobile and Stationary Energy Storage: Drivers, Barriers, Enablers, and U.S. Policy Considerations

As large-format battery energy storage (BES) capacity increases in the United States, so will the volume of spent lithium-ion batteries (LiBs) (Bade 2019). Estimates based on a 10-year lifetime assumption found that the volume of LiBs that have reached the end of their utility for electric vehicle (EV) applications could total two million units (four million metric tons) annually by 2040 in the United States (Richa et al. 2014; Ai and Borucki 2018). Although there is currently no publicly available decommissioning or end-of-life (EoL) projection for stationary BES systems, the U.S. energy storage market is expected to grow from an annual deployment of 523 megawatts in 2013 to 7.3 gigawatts in 2025 (Wood MacKenzie and ESA 2020; Wesoff 2020). Despite potential secondary market opportunities and the potential benefits associated with the reuse/recovery of LiB material, anecdotal evidence suggests that in the United States most decommissioned LiBs from EVs are landfilled or otherwise disposed of (Steward et al. 2019; Salim et al. 2019; CPUC 2019; DTSC 2019d; NREL 2019b; Jacoby 2019; DOE 2019). The reuse of large-format LiBs is not at commercial scale and to date consists of only a handful of U.S.-led pilot projects. Similarly, less than 5% of LiBs from EVs are sent to recycling facilities in the United States (Steward et al. 2019; Jacoby 2019; America Made 2019; Patel 2017). As awareness of current practices grows, and the demand for critical LiB materials increases, U.S. industry stakeholders, regulators, and policymakers are starting to (1) consider solutions to drive and enable environmentally sustainable materials management decisions and behaviors and (2) identify barriers to a circular economy for LiBs (Figure 1). Circular economy principles (Figure 1) attempt to transition from a “take-make-consume-dispose” linear economic system to a circular system that allows for the long life, high performance, and the reuse/recovery of products and materials (Ellen MacArthur Foundation 2016). We begin this report by summarizing drivers, barriers, and enablers to a circular economy for LiBs used in mobile and stationary BES systems in the United States. We then report on our analysis of federal and state regulatory considerations that may impact the reuse/recovery and disposal of LiBs, and potential civil and criminal liabilities associated with noncompliance. We conclude by highlighting state policies and initiatives in the United States that expressly address reuse/recovery and disposal of large-format LiBs. Our results are based on legal and literature-based research and interviews with mobile and stationary BES industry stakeholders, regulators, and policymakers. While this report addresses stationary BES, as well as mobile BES, much of the information and experience with LiB decommissioning and EoL material management is derived from the increasing management of spent EV LiBs in the United States.

25 ENERGY STORAGE↗