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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Kernel Enriched Meshfree Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Laboratory of the Rockies (NLR), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. References: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Enhanced Colloidal Stability of CeO 2 Nanoparticles by Ferrous Ions: Adsorption, Redox Reaction, and Surface Precipitation

Due to the toxicity of cerium oxide (CeO 2 ) nanoparticles (NPs), a better understanding of the redox reaction-induced surface property changes of CeO 2 NPs and their transport in natural and engineered aqueous systems is needed. As such, this study investigates the impact of redox reactions with ferrous ions (Fe 2+ ) on the colloidal stability of CeO 2 NPs. We demonstrated that under anaerobic conditions, suspended CeO 2 NPs in a 3 mM FeCl 2 solution at pH 4.8 were much more stable against sedimentation than those in the absence of Fe 2+ . Redox reactions between CeO 2 NPs and Fe 2+ lead to the formation of 6-line ferrihydrite on the CeO2 surfaces, which enhanced the colloidal stability by increasing the zeta potential and hydrophilicity of CeO 2 NPs. These redox reactions can affect the toxicity of CeO 2 NPs by increasing cerium dissolution, and by creating new Fe(III) (hydr)oxide reactive surface layers. Thus, these findings have significant implications for elucidating the phase transformation and transport of redox reactive NPs in the environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Accommodation of Silicon in an Interconnected Copper Network for Robust Li-Ion Storage

Silicon (Si)-based materials are one of the most promising anodes to be applied in rechargeable lithium ion batteries. However, the active Si/electrolyte interface causes continuous side reactions and poor conductivity, which significantly decreases the cycling stability. Cu is the only metallic current collector that has been known to promote electron conduction and lithium-ion transfer without alloying reaction occurrence. However, to the best current knowledge, scalable interface engineering incorporating Cu has not been reported. In this study, this conductive Cu interface (CCI) is constructed through a self-assembly carbothermic reduction method to achieve efficient protection of Si/electrolyte interfaces while allowing for fast Li + diffusion. The energy barrier of lithium-ion diffusion through Cu is calculated to be 0.1965 eV, which is much lower than that through Au, Fe, and Ni films. Benefiting from the enhanced interfacial protection and kinetics of Si with CCI, a fading rate of only 0.068% is maintained for 1000 cycles and an aerial capacity of 4.78 mAh cm -2 is achieved after 280 cycles, which is comparable to the industry standards required for practical application.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mechanism of Na-Ion Storage in Hard Carbon Anodes Revealed by Heteroatom Doping

Hard carbon is the candidate anode material for the commercialization of Na-ion batteries the batteries that by virtue of being constructed from inexpensive and abundant components open the door for massive scale up of battery-based storage of electrical energy. Holding back the development of these batteries is that a complete understanding of the mechanism of Na-ion storage in hard carbon has remained elusive. Although as an amorphous carbon, hard carbon possesses a subtle and complex structure composed of domains of layered rumpled sheets that have local order resembling graphene within each layer but complete disorder along the c-axis between layers. Here, we present two key discoveries: first that characteristics of hard carbon s structure can be modified systematically by heteroatom doping, and second, that these changes greatly affect Na-ion storage properties, which reveal the mechanisms for Na storage in hard carbon. Specifically, P, S and B doping was used to engineer the density of local defects in graphenic layers, and to modify the spacing between the layers. While opening the interlayer spacing through P or S doping extends the low-voltage capacity plateau, and increasing the defect concentration with P or B doping high first sodiation capacity is achieved. Furthermore, we observe that the highly defective B-doped hard carbon suffers a tremendous irreversible capacity in the first desodiation cycle. Our combined first principles calculations and experimental studies revealed a new trapping mechanism, showing that the high binding energies between B-doping induced defects and Na-ions are responsible for the irreversible capacity. The understanding generated in this work provides a totally new set of guiding principles for materials engineers working to optimize hard carbon for Na-ion battery applications.

25 ENERGY STORAGE↗
DOE OSTI2016

Development of Ultra Small Scale Mechanical Testing and Localized He Implantation for Nuclear Applications

Mechanical properties degradation of components deployed in nuclear applications has been a concern since the deployment of first generation nuclear power plants. Radiation damage along with environmental degradation, elevated temperatures, and long term deployment of nuclear structures pose a challenging environment for all materials in these applications. Traditionally, the mechanical properties are assessed by standardized macroscopic testing methods. While those are providing engineering relevant data these techniques do have limitations, especially on reactor irradiated materials, due to the large size of the samples. Limitations on the amount of radioactivity of large samples must be applied for research applications as they are conducted at universities. In addition it can be difficult to retrieve sufficiently large amounts of material from an operating reactor component. Therefore smaller sample sizes are desirable and reduce the amount of radioactive material which needs to be handled or material which needs to be retrieved. In addition, the number of tests which can be performed on materials irradiated in a test reactor program is limited due to limited space in specific dose and temperature positions. Downsizing of the mechanical test can overcome this issue and perform more tests on the same amount of irradiated materials, reducing the statistical uncertainties. In addition, smaller scale samples allow access to specific regions of interest in a material or component, be it the zone in front of a crack tip or the sampling of very small components like springs or welded areas. In addition ion beam irradiation has become an integral part of nuclear materials research to enhance the understanding of radiation damage in materials in a time and cost effective fashion. The drawback of ion beam irradiation is the small penetration depth of the ions into the material making localized microstructural characterization as well as small scale mechanical testing necessary. Another more fundamental motivation is the fact that since the beginning of electron microscopy, one has been concerned about imaging and quantifying defects in materials. Multiscale tools to image a large range of radiation induced defects have been established starting from atom probe tomography to transmission electron microscopy, up to scattering techniques. Mechanical testing, however, has always been performed on a large scale, and an attempt to match the same scale where a defect is observed with the materials' mechanical property response has not yet been realized. However, the question of separate effects testing on specific radiation induced defects remains and is an additional driving force for small scale mechanical testing. In this work we present an approach for small scale mechanical testing in irradiated materials and the variety of possible test methods developed today. We also present recent efforts of performing localized ion beam implantation to achieve a number of different doses in the same region of interest enhancing comparability and quantification of observed phenomena. It is the intention to give the reader an overview of the different microscale mechanical testing techniques possible today as well as an introduction of a novel ion beam irradiation method using a newly established capability. In this paper we can't discuss all aspects of all small scale mechanical testing of irradiated materials However, It does give an overview over the techniques enabled due to recent effort and enhanced instrument capability. While indentation or micro compression testing has been performed previously tensile testing and ion beam irradiation using the He ion beam microscope are novel approaches not attempted previously. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2014

Reversible piezomagnetoelectric switching in bulk polycrystalline ceramics

Magnetoelectric (ME) coupling in materials offer tremendous advantages in device functionality enabling technologies including advanced electronic memory, combining electronic speed, and efficiency with magnetic robustness. However, low cost polycrystalline ME materials are excluded from most commercial applications, operating only at cryogenic temperatures, impractically large electric/magnetic fields, or with low ME coefficients (1-100 mV/cm Oe). Despite this, the technological potential of single compound ME coupling has continued to drive research into multiferroics over the last two decades. Here we show that by manipulating the large induced atomic strain within the polycrystalline, room temperature multiferroic compound 0.7BiFeO{sub 3}–0.3PbTiO{sub 3}, we can induce a reversible, piezoelectric strain controlled ME effect. Employing an in situ neutron diffraction experiment, we have demonstrated that this piezomagnetoelectric effect manifests with an applied electric field >8 kV/mm at the onset of piezoelectric strain, engineered in to the compound by crystallographic phase mixing. This produces a remarkable intrinsic ME coefficient of 1276 mV/cm Oe, due to a strain driven modification to the oxygen sub-lattice, inducing an increase in magnetic moment per Fe{sup 3+} ion of +0.142 μ{sub B}. This work provides a framework for investigations into strain engineered nanostructures to realize low-cost ME devices designed from the atoms up, as well as contributing to the deeper understanding of single phase ME coupling mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dissipation-assisted steady-state entanglement engineering based on electron transfer models

Here, we propose a series of dissipation-assisted entanglement generation protocols that can be implemented on a trapped-ion quantum simulator. Our approach builds on the single-site molecular electron transfer (ET) model recently realized in experiment [So et al., Sci. Adv. 10, eads8011 (2024)]. This model leverages spin-dependent boson displacement and dissipation controlled by sympathetic cooling. We show that, when coupled to external degrees of freedom, the ET model can be used as a dissipative quantum control mechanism, enabling the precise tailoring of both spin and boson steady states of a target subsystem. We derive simplified analytical formalisms that offer intuitive insights into the dissipative dynamics. Using realistic interactions in a trapped-ion system, we develop a protocol for generating 𝑁-qubit and 𝑁-boson 𝑊 states. Additionally, we generalize this protocol to realize generic 𝑁-qubit Dicke states with tunable excitation numbers. Finally, we outline a realistic experimental setup to implement our schemes in the presence of noise sources.

chemical charge transfer↗
DOE OSTI2016

Comparison of Ion and Neutron Irradiations to 3 dpa at 500 deg. C in Ferritic-Martensitic Alloys

The growing global demand for energy will increasingly call upon advanced nuclear fission reactors to supply safe and reliable electricity. The structural and fuel cladding components of these reactors will be subject to extreme conditions of irradiation damage up to several hundred displacements per atom (dpa) at temperatures as high as 700 deg. C. Ferritic-martensitic (F-M) steels are leading candidates for these challenging conditions due to their strength and dimensional stability under irradiation. In order to accelerate the process for evaluating F-M alloys, charged particles are increasingly being used to emulate neutron irradiations. Charged particle irradiations allow the possibility of conducting irradiation experiments within a shorter time period (i.e. at a rate up to 4 orders of magnitude faster) and with minimal radioactivation of the material, enabling lower cost and faster turnaround of post irradiation examination and analysis. However, the irradiation dose rate, damage cascade morphologies, and irradiation damage depth profiles all differ widely between protons, heavier ions, and neutrons. Currently, there is limited understanding of the significance of these physical differences and how they manifest in the irradiated microstructure and mechanical properties of F-M steels. The objective of this study is to evaluate charged particles as a surrogate for neutron irradiations in F-M alloys by assessing common irradiation conditions using Fe{sup ++} ions, protons, and neutrons. Keeping the temperature and dose consistent enables isolation of the effects of each irradiating particle and their respective dose rates and cascade morphologies. Specimens of HCM12A and HT9 were irradiated separately with protons, self-ions, and neutrons to a common dose of 3 dpa at 500 deg. C. The microstructure of each specimen was characterized with TEM and LEAP and compared to evaluate proton and self-ion irradiation as a surrogate for neutron irradiation at these conditions. - Proton, self-ion, and neutron irradiations produced consistent sizes and number densities of grains, carbides, dislocation lines, and dislocation loops. Voids were absent in all conditions. The charged particle irradiations have successfully reproduced the neutron irradiation results for these microstructural features without a temperature shift. - Nano-cluster evolution of Si-Mn-Ni-P and Cu-rich clusters was markedly different for each irradiating particle type. Some cluster morphology trends could be explained by differences in cascade volume for differing irradiating species. But dose rate likely also influences cluster evolution. - Cr-rich nanoclusters nucleated only in the neutron-irradiated HCM12A and HT9. This is likely due to thermal aging at 500 deg. C over a longer experimental time, as compared to the proton and self-ion irradiations. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation on the explosion dynamics of large-format lithium-ion pouch cells

Explosion is the most extreme case of thermal runaway of lithium-ion (Li-ion) batteries. In this study, explosion dynamics of large-format Li-ion cells are investigated experimentally and numerically. Overcharge-to-explosion tests are conducted on 40 Ah Li-ion cells with Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 cathode. Based on the explosion physics, shockwave and detonation models are used to characterize the shock effect of the cell explosion and evaluate the explosion equivalent. Von Neumann peak is observed on the pressure curves, and the shockwave velocity is supersonic at this time; the unwrinkled spherical flame phenomenon observed in the experiment indicates that it is detonation. Additionally, a geometric model is established based on the real testing scenario, and the explosion behavior is numerically studied. The characteristics of the explosion dynamics process are interpreted and the propagation mechanism of the shockwave are revealed; the deflagration to detonation transition (DDT) phenomenon in this process is caused by the formation of “hot spots”, and the explosion of the cells eventually turns into stable combustion. Here this study fills the gap in the research on thermal runaway of Li-ion cells, especially in the extreme cases of fire and explosion, and provide useful guidance for battery safety.

42 ENGINEERING↗
DOE OSTI2019

Investigations of irradiation effects in crystalline and amorphous SiC

The results of irradiation on 3C-silicon carbide (SiC) and amorphous SiC (a-SiC) are explored using both in situ transmission electron microscopy (TEM) and complementary molecular dynamics (MD) simulations. The single ion strikes identified in the in situ TEM irradiation experiments, utilizing a 1.7 MeV Au 3+ ion beam with nanosecond resolution, are contrasted to MD simulation results of the defect cascades produced by 10–100 keV Si primary knock-on atoms (PKAs). The MD simulations also investigated defect structures that could possibly be responsible for the observed strain fields produced by single ion strikes in the TEM ion beam irradiation experiments. Both MD simulations and in situ TEM experiments show evidence of radiation damage in 3C-SiC but none in a-SiC. Selected area electron diffraction patterns, due to the results of MD simulations and in situ TEM irradiation experiments, show no evidence of structural changes in either 3C-SiC or a-SiC.

3C-SiC↗
DOE OSTI2021

Stress- and interface-compatible red phosphorus anode for high-energy and durable sodium-ion batteries

Sodium-ion battery is a promising candidate for energy storage application, but the absence of high-capacity and low-cost anode materials significantly limit their practical specific energy and cost. Red phosphorus (RP) possesses a high theoretical specific capacity but suffers from large volume change, low electronic conductivity and unstable solid-electrolyte interphase (SEI). Herein, a hierarchical micro/nanostructured antimony-doped RP/carbon anode was developed, which demonstrate extraordinary electrochemical performance with high initial Coulombic efficiency of ~90%, high areal (~1.7 mAh cm-2) capacity together with good cycle stability and rate capability. Combined experimental and computational studies consistently revealed that such a unique structural design can dramatically accommodate the mechanical stress and moreover effectively restrain the undesired decomposition of electrolyte solvents regardless of electrolytes formulation, resulting in superior structural integrity and thin/robust SEI formation during cycling. The present finding has offered an alternative strategy for stress management and interface engineering on high-capacity alloying-based anode materials.

Liu, Xiang↗
DOE OSTI2025

A Cross‐Linked Flexible Metaferroelectrolyte Regulated by 2D/2D Perovskite Heterostructures for High‐Performance Compact Solid‐State Sodium Batteries

Abstract To address the issues of limited ionic conductivity and poor interface stability at room and low temperatures in solid‐state electrolytes, a robust intrinsic ferroelectrolyte or nanoferroelectrolyte strategy for engineering solid‐state flexible ferroelectric composite electrolytes utilizing strongly coupled intrinsic ion conducting 2D/2D sodium‐rich anti‐perovskite (NaRAP)/ferroelectric perovskite heterostructures is introduced. Herein, highly scalable PVDF‐based metaferroelectrolytes with Na 2.99 Ba 0.005 OCl/Ca 2 Na 2 Nb 5 O 16 − (CNNO − ) nanosheets into a ferroelectric poly(vinylidene fluoride‐co‐hexafluoropropylene) (PVDF‐HFP) matrix, through an in situ cross‐linking and spontaneous bridging method, for compact solid‐state sodium batteries (SSBs), are reported. Benefiting from unique well‐dispersed 3D ferroelectric coupled network and the Na 2.99 Ba 0.005 OCl/CNNO − ‐induced PVDF‐HFP ferroelectric β phase, the Na + flux is regulated, thereby inhibiting Na dendrite growth at the interface. Notably, the optimized PH‐5% NC metaferroelectrolyte exhibits rapid ion transport (1.11 × 10 −4 S cm −1 at 25 °C), a wide electrochemical window (> 4.8V), superior conformal mechanical compatibility, improved flexibility, good elasticity and flame retardancy. The solid‐state Na 3 V 2 (PO 4 ) 3 /PH‐5% NC/Na batteries present a stable cycling performance (remaining 56.4 mAh g −1 after 500 cycles at 1 C) even at 0 °C, potential for cost‐effective, safe, stable and compact SSB energy storage over 600 Wh L −1 , vastly surpassing 365 Wh L −1 of the current commercial sodium‐ion liquid‐electrolyte batteries.

Chemistry↗
DOE OSTI2016

Dose dependence of helium bubble formation in nano-engineered SiC at 700 °C

Knowledge of radiation-induced helium bubble nucleation and growth in SiC is essential for applications in fusion and fission environments. Here we report the evolution of microstructure in nano-engineered (NE) 3C SiC, pre-implanted with helium, under heavy ion irradiation at 700 °C up to doses of 30 displacements per atom (dpa). Elastic recoil detection analysis confirms that the as-implanted helium depth profile does not change under irradiation to 30 dpa at 700 °C. While the helium bubble size distribution becomes narrower with increasing dose, the average size of bubbles remains unchanged and the density of bubbles increases somewhat with dose. These results are consistent with a long helium bubble incubation process under continued irradiation at 700 °C up to 30 dpa, similar to that reported under dual and triple beam irradiation at much higher temperatures. The formation of bubbles at this low temperature is enhanced by the nano-layered stacking fault structure in the NE SiC, which enhances point defect mobility parallel to the stacking faults. Here, this stacking fault structure is stable at 700 °C up to 30 dpa and suppresses the formation of dislocation loops normally observed under these irradiation conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Approaching the ultimate superconducting properties of (Ba,K)Fe 2 As 2 by naturally formed low-angle grain boundary networks

The most effective way to enhance the dissipation-free supercurrent in the presence of a magnetic field for type II superconductors is to introduce defects that act as artificial pinning centers (APCs) for vortices. For instance, the in-field critical current density of doped BaFe 2 As 2 (Ba122), one of the most technologically important Fe-based superconductors, has been improved over the last decade by APCs created by ion irradiation. The technique of ion irradiation has been commonly implemented to determine the ultimate superconducting properties. However, this method is rather complicated and expensive. Here, we report a surprisingly high critical current density and strong pinning efficiency close to the crystallographic c-axis for a K-doped Ba122 epitaxial thin film without APCs, achieving performance comparable to ion-irradiated K-doped Ba122 single crystals. Microstructural analysis reveals that the film is composed of columnar grains with widths of approximately 30–60 nm. The grains are rotated around the b- (or a-) axis by 1.5° and around the c-axis by –1°, resulting in the formation of low-angle grain boundary networks. This study demonstrates that the upper limit of in-field properties reached in ion-irradiated K-doped Ba122 is achievable by grain boundary engineering, which is a simple and industrially scalable manner.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Development of Production-Intent Plug-In Hybrid Vehicle Using Advanced Lithium-Ion Battery Packs with Deployment to a Demonstration Fleet

The primary goal of this project was to speed the development of one of the first commercially available, OEM-produced plug-in hybrid electric vehicles (PHEV). The performance of the PHEV was expected to double the fuel economy of the conventional hybrid version. This vehicle program incorporated a number of advanced technologies, including advanced lithium-ion battery packs and an E85-capable flex-fuel engine. The project developed, fully integrated, and validated plug-in specific systems and controls by using GM’s Global Vehicle Development Process (GVDP) for production vehicles. Engineering Development related activities included the build of mule vehicles and integration vehicles for Phases I & II of the project. Performance data for these vehicles was shared with the U.S. Department of Energy (DOE). The deployment of many of these vehicles was restricted to internal use at GM sites or restricted to assigned GM drivers. Phase III of the project captured the first half or Alpha phase of the Engineering tasks for the development of a new thermal management design for a second generation battery module. The project spanned five years. It included six on-site technical reviews with representatives from the DOE. One unique aspect of the GM/DOE collaborative project was the involvement of the DOE throughout the OEM vehicle development process. The DOE gained an understanding of how an OEM develops vehicle efficiency and FE performance, while balancing many other vehicle performance attributes to provide customers well balanced and fuel efficient vehicles that are exciting to drive. Many vehicle content and performance trade-offs were encountered throughout the vehicle development process to achieve product cost and performance targets for both the OEM and end customer. The project team completed two sets of PHEV development vehicles with fully integrated PHEV systems. Over 50 development vehicles were built and operated for over 180,000 development miles. The team also completed four GM engineering development Buy-Off rides/milestones. The project included numerous engineering vehicle and systems development trips including extreme hot, cold and altitude exposure. The final fuel economy performance demonstrated met the objectives of the PHEV collaborative GM/DOE project. Charge depletion fuel economy of twice that of the non-PHEV model was demonstrated. The project team also designed, developed and tested a high voltage battery module concept that appears to be feasible from a manufacturability, cost and performance standpoint. The project provided important product development and knowledge as well as technological learnings and advancements that include multiple U.S. patent applications.

25 ENERGY STORAGE↗
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↗