Search NASA⌕ Search

SEARCH · Search NASA

Results for “Mobile computing”

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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The effect of ion pairing on speciation and transport in ion exchange membranes at varying hydration levels: A four-state model

Understanding ion pairing in ion exchange membranes (IEMs) is essential for advancing IEM applications in energy and environmental technologies. Here, this study introduces a four-state molecular dynamics model to quantify speciation and transport within Nafion-117, specifically examining the role of ion pairing in monovalent and divalent counterions (NaCl, Na 2 SO 4 , and MgSO 4 ). By analyzing radial distribution functions (RDFs) and molecular snapshots, we distinguish ion pairing modes and classify counterions into four states: condensed counterion, condensed ion pair, free ion pair, and free counterion. A key finding is that while divalent counterions (e. g., Mg 2+ ) maintain stable speciation across hydration levels, monovalent counterions (e.g., Na + ) show notable speciation shifts with hydration. Both monovalent and divalent counterions are not diffusive when condensed onto the polymer (sorbed to membrane functional groups). In contrast, free counterions are diffusive across all hydration levels. To evaluate the overall diffusivity of counterions, four-state fractions and diffusivities are computed, each contributing to counterion transport. The condensed/free ion speciation for multivalent sulfate salts aligns with previous revisions to the Donnan-Manning framework that include ion pairing, thereby validating its relevance to established membrane theories. The four-state model's diffusivity results support several current ion exchange assumptions, including that the condensed counterions are immobile, while uncondensed counterions are mobile. The four-state model offers insights into contact ion pairing within IEMs, highlighting its potential even when undetected in aqueous solution experiments. This work advances the theoretical understanding of counterion speciation in IEMs while identifying model limitations that suggest avenues for refinement, such as distinguishing water-mediated ion pairs between fully hydrated ions.

Ion exchange membranes↗
DOE OSTI2018

Improved Characterization and Modeling of Tight Oil Formations for CO 2 Enhanced Oil Recovery Potential and Storage Capacity Estimation

Tight oil formations such as those in the Bakken petroleum system are known to hold hundreds of billions of barrels of oil in place; however, the primary recovery factor for these plays is typically less than 10%. Tight oil formations, including the Bakken Formation, therefore, may be attractive candidates for enhanced oil recovery (EOR) using CO 2 . Multiphase fluid behavior and flow in fluid-rich shales can vary substantially depending on the size of pore throats, and properties such as fluid viscosity and density are much different in nanoscale pores than in macroscale pores. Thus it is critical to understand the nature and distribution of nano-, micro-, and macroscale pores and fracture networks. To address these issues, the Energy & Environmental Research Center (EERC) has been conducting a research program entitled “Improved Characterization and Modeling of Tight Oil Formations for CO 2 Enhanced Oil Recovery Potential and Storage Capacity Estimation.” The objectives of the project are 1) the use of advanced characterization methods to better understand and quantify the petrophysical and geomechanical factors that control CO 2 and oil mobility within tight oil formation samples, 2) the determination of CO 2 permeation and oil extraction rates in tight reservoir rocks and organic-rich shales of the Bakken, and 3) the integration of the laboratory-based CO 2 permeation and oil extraction data and the characterization data into geologic models and dynamic simulations to develop predictions of CO 2 storage resource and EOR in the Bakken tight oil formation. A combination of standard and advanced petrophysical characterization techniques were applied to characterize samples of Bakken Formation tight reservoir rock and shales from multiple wells. Techniques included advanced computer tomography (CT) imaging, scanning electron microscopy (SEM) techniques, whole-core and micro x-ray CT imaging, field emission (FE) SEM, and focused ion beam (FIB) SEM. Selected samples were also analyzed for geomechanical properties. X-ray CT imaging yielded information on the occurrence of fractures, bedding planes, fossils, and bioturbation in core, as well as data on bulk density and photoelectric factor logs, which were used to interpret porosity, organic content, and mineralogy. FESEM was used for characterization of nano- and microscale features, including nanoscale pore visualization and micropore and pore throat mineralogy. FIBSEM yielded micro- to nanoscale visualization of fracture networks, porosity and pore-size distribution, connected versus isolated porosity, and distribution of organics. Results from the characterization activities provide insight on nanoscale fracture properties, pore throat mineralogy and connectivity, rock matrix characteristics, mineralogy, and organic content. Laboratory experiments demonstrated that CO 2 can permeate the tight matrix of Bakken shale and nonshale reservoir samples and mobilize oil from those samples. Geologic models were created at scales ranging from the core plug to the reservoir, and dynamic simulations were conducted. The data from the characterization and laboratory-based activities were integrated into modeling research activities to determine the fundamental mechanisms controlling fluid transport in the Bakken, which support EOR scheme design and estimation of CO 2 storage potential in tight oil formations. Simulation results suggest a CO 2 storage resource estimate range of 169 million to 1.5 billion tonnes for the Bakken in North Dakota, possibly resulting in 1.8 billion to 16 billion barrels of incremental oil.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2021

Waste Compliance and Tracking System (WCATS) Version 3 Requirements Document

This document describes the end-user requirements for the Waste Compliance and Tracking System (WCATS) project in accordance with the WCATS Software Quality Management Plan, EPC-WMP-WCATSPLAN-001. The WCATS application shall support the generation, characterization, processing, and shipment of LANL radioactive, hazardous, and industrial waste. Regulatory drivers include RCRA hazardous waste, DOT shipping, NNSA nuclear material control and accountability, DOE nuclear safety, TSDF permit, and transuranic waste certification requirements. The system will utilize a task-based architecture that supports the spectrum of treatment, storage, disposal, administrative, and characterization based unit operations necessary to manage waste from cradle to grave. The application design shall readily accommodate new facilities, processes, workflow, signature requirements, and so forth, via end-user established metadata. WCATS will provide support for representing waste storage and disposal facilities, buildings, rooms, and grid layouts (x, y, z) to support waste and radioactive material inventory management. Nuclear material at risk (MAR), DOE hazard rating (e.g., Category II facility) compliance per DOE-STD-1027, and permit inventory requirements will be configurable for any storage or disposal facility, or waste operation, and the system will automatically evaluate and enforce those requirements. In addition, the application will support the characterization and management of the entire range of hazardous and radioactive wastes (TRU, MTRU, LLW, MLLW, hazardous waste, etc.) that might be colocated or processed at a permitted facility. Some capabilities not found in traditional systems include user-defined tank systems for liquid waste, user-defined work paths (i.e., sequence of operations), and an equipment subsystem for tracking the calibration, maintenance, and inspection of tools used to process waste, such as torque wrenches, scales, pH probes, etc. The application incorporates a desktop and mobile user interface as shown in Figure 1. The mobile interface supports field operations, such as waste item characterization, intra-facility transfers, internal and external audits, and shipment preparation and receipt.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Facilities Asset Mobile Environment (FAME): From Old School to World Class - 18224

Newport News Shipbuilding (NNS) is on a mission to achieve and sustain world-class performance and maintenance excellence for Facilities Support. Our Computerized Maintenance Management System (CMMS) installation was 17 years old, and legacy data structures were inadequate to support collection of accurate reliability data. The Facilities Asset Mobile Environment (FAME) project includes three major segments - Mobile Hardware, Information, and Process Upgrades supported by the CMMS. By implementing the FAME project, NNS is making significant strides in improving Mean Time Between Failures (MTBF) and Mean Time To Repair (MTTR). (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Coordinated PEV Charging for Distribution System Management

Plug-in electric vehicles (PEVs) can help to reduce worldwide dependence on petroleum and carbon emissions. In the past a few years, PEVs have received considerable attention as an eco-friendly and cost-effective alternative to conventional gasoline vehicles. PEVs consume higher power from the grid during charging compared to conventional residential loads. Therefore, the emerging fleet of PEVs will introduce a considerable amount of additional load on power system. On the other hand, majority of PEVs are parked for more than 90% of the time, making them ideal for providing various services through Electric Vehicle Supply Equipment (EVSE), a.k.a. charging stations which are PEVs’ connection points to the power system. In this project, coordinated PEV charging are developed to provide distribution system services, considering PEV characteristics, realistic travel pattern, charging behaviors, and EVSE power rating and availability. The main efforts and contributions are summarized as follows. • Mobility models and EVSE charging capability/availability are indispensable for evaluating PEV charging coordination strategies and developing PEV charging control. Many existing studies utilize simplified mobility models assuming that the entire vehicle fleet returns home in the evening and is parked at home until the next morning. Some other PEV models better represent diversified home arrival and departure time, but cannot capture varying charging flexibility and capability at different locations, and therefore are not appropriate to study the impacts of public EVSE on PEV load and utilization. In this work, a mobility and charging flexibility model is proposed to better represent the temporal availability and varying charging capability from PEV onboard charger and EVSE. • Based on the mobility model, a generalized optimization method is proposed to evaluate different PEV charging coordination strategies. In existing literature, different algorithms and methods need to be designed to evaluate each charging strategy from both vehicle owners’ and system’s perspective. With the optimization method proposed in this work, different charging control strategies can be studied and compared by only updating objective functions. Moreover, optimization tricks are provided to convert the optimization problems to equivalent linear programming problems, which can be efficiently solved with existing solvers. • An innovative scheduling and control framework is proposed to enable smart PEV charging for grid services while meeting PEV owners’ travel needs. In the proposed framework, each set of EVSE is equipped with a controller that estimates charging power and energy flexibility based on vehicle characteristics, EVSE power rating, battery energy state, and upcoming trip information. With the simplified charging flexibility model received from each EVSE controller, the central coordinator determines the optimal power allocation for a look-ahead time window for the given grid services. The proposed charging control can help reduce the computational complexity and communication requirement compared with existing methods. It is also scalable to the expanding PEV fleet and robust to uncertainties in upcoming vehicle trips and future system condition. • The proposed charging strategy evaluation and smart charging control methods are applied to one of the prototypical feeders developed by the Pacific Northwest National Laboratory (PNNL) for case studies. Detailed trip information extracted from the National Household Travel Survey (NHTS) is used to represent travel and parking patterns. Different scenarios are simulated to evaluate the performance of the proposed methods and understand how PEV mobility and public EVSE availability affect PEV load and potential grid services.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Pore-scale evidence of ion exclusion during methane hydrate growth and evolution of hydrate pore-habit in sandy sediments

Hydrate-bearing sediments constitute complex hydrological systems, within which the pore habit of hydrate significantly affects all physical properties. However, there is scarce pore-scale evidence of the evolution of hydrate growth in porous media and the influence of water salinity in the micro-morphology of hydrate. In this paper, we used X-ray computed micro-tomography (CT) to monitor three experiments of methane hydrate growth in sand partially saturated with either NaBr or KI brine under excess-gas conditions. Gas, brine and hydrate are observed to co-exist at the pore-scale during the evolution of hydrate pore-habit towards three-phase equilibrium. The experiments and data analysis reveal that (1) hydrate forms as a porous medium mixed with inclusions of brine and gas, where hydrate and brine evolve gradually into separate phases as hydrate cages exclude salt ions, (2) hydrate growth mobilizes water over fairly long distances resulting in heterogeneous hydrate distribution, and (3) hydrate can exhibit interconnecting pore-habit at local hydrate saturations higher than ~50%, even if grown under excess-gas conditions. The results imply that hydrate micro-morphology and pore habit evolve during hydrate formation and, we suggest, so do the physical properties of hydrate-bearing sediments. Furthermore, our findings provide new insights into the micro-morphology of hydrate and evolution of the properties of hydrate-bearing sediments synthesized in the laboratory and in natural systems.

Clathrate hydrate↗
DOE OSTI2014

Ultrafast Bulk Diffusion of AlHxin High-Entropy Dehydrogenation Intermediates of NaAlH4

Using first-principles molecular dynamics (FPMD) and total-energy calculations, we demonstrate low-barrier bulk diffusion of Al-bearing species in γ-NaAlH4, a recently proposed high-entropy polymorph of NaAlH4. For charged AlH4– and neutral AlH3 vacancies, the computed barriers for diffusion are <0.1 eV, and we directly observe the predicted diffusive pathways in FPMD simulations at picosecond time scales. In contrast, such diffusion in the α phase is inaccessible to FPMD, consistent with much higher barriers. The transport behavior of γ-NaAlH4, in addition to key dynamical and structural signatures, is consistent with experimental observations of high-mobility species, strongly supporting the idea that an intermediate transition from the α phase to a high-entropy polymorph facilitates the hydrogen-releasing decomposition of NaAlH4. Our results provide an answer to longstanding questions regarding the responsible agent for the experimentally observed efficient Al transport during dehydrogenation and suggest that mass transport and phase transformation kinetics are coupled. Implications for understanding the (de)hydrogenation of undoped and catalyzed NaAlH4 are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring electrophotonic capabilities of atomically thin GeS through controlled organometallic intercalation

The unique structure of van der Waals materials facilitates a robust mechanism for precise control of physical properties. In this study, we present a comprehensive analysis based on the intercalation of organometallics to modulate the optoelectronic behavior of two-dimensional germanium sulfide (GeS). Advanced computational exploration reveals significant and tunable features in the intercalated material. Additionally, the weak chemical interactions between organometallics and GeS support the electric-field-mediated drift and charge–discharge processes in intercalants. Controlling the concentration of organometallics in this manner enables the dynamic emergence of novel characteristics post-intercalation. These include flatbands near the Fermi level, significant enhancement of carrier mobility, and a magnetic ground state that is atypical for pristine GeS. Our findings demonstrate that organometallic intercalation offers a powerful strategy for tailoring the optoelectronic and magnetic characteristics of GeS, paving the way for harnessing emerging features for applications in next-generation devices.

Physics↗
DOE OSTI2017

Evidences of Hydrogen Trapping in Tungsten and Implications for Plasma-Facing Components

Trapping effects that include significant delays in permeation saturation, abrupt changes in permeation rate associated with temperature changes, and larger than expected inventories of hydrogen isotopes in the material, were seen in implantation-driven permeation experiments using 25-μm and 50-μm thick tungsten foils at temperatures of 638-825 K. Computer models that simulate permeation transients reproduce the steady-state permeation and reemission behavior of these experiments with expected values of material parameters. However, the transient time characteristics were not successfully simulated without the assumption of traps of substantial trap energy and concentration. An analytical model based on the assumptions of thermodynamic equilibrium between trapped hydrogen atoms and a comparatively low mobile atom concentration successfully accounts for the observed behavior. Using steady-state and transient permeation data from experiments at different temperatures, the effective trap binding energy may be inferred. We analyze a tungsten coated divertor plate design representative of those proposed for ITER and ARIES and consider the implications for tritium permeation and retention if the same trapping we observed was present in that tungsten. Inventory increases of several orders of magnitude may result.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine

The quantum chemical mass spectrometry for materials science (QCMS{sup 2}) method is used to verify the proposed mechanism for proton transfer – the Mobile Proton Model (MPM) – by histidine for ten XHS tripeptides, based on quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. The fragmentations of the different intermediate structures in the MPM mechanism are studied within the QCMS{sup 2} framework, and the energetics of the proposed mechanism itself and those of the fragmentations of the intermediate structures are compared, leading to the computational confirmation of the MPM. In addition, the calculations suggest that the mechanism should be extended from considering only the formation of five-membered ring intermediates to include larger-ring intermediates. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Radiological Source Term Estimation and Isotopic Identification with Parallel Log Domain Particle Filters

This paper presents a parallel log-domain particle filtering algorithm combined with gamma spectrum unfolding to perform localization, identification, and evaluation of multiple point sources of various isotopes in an environment with attenuating obstacles. The method uses sets of precomputed attenuation kernels that map the attenuation characteristics of the environment. These kernels are specific to the energy level of a photopeak of interest. The spectral measurements are deconvolved into count measurements of each photopeak. These count measurements are fed into a set of parallel particle filters using attenuation kernels computed for that photopeak’s energy level. The individual regularized particle filters perform all likelihood calculations in the logarithmic domain to mitigate the effects of particle degeneracy. The output of each particle filter is combined to estimate which isotopes are present as well as their positions and strengths. The performance of the algorithm is characterized in a lab-scale environment using a mobile robot equipped with a gamma ray spectrometer in the presence of up to three different radioactive isotopes simultaneously. The sources were localized to within 10 cm, and their strengths were estimated within 10% of their true values. Furthermore, the isotopes were all correctly identified, and no spurious sources were reported.

42 ENGINEERING↗
DOE OSTI2025

Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA Final Report)

The purpose of this project was to continue supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based protein and metabolite characterization. PNNL worked with Agilent to design, implement, evaluate, and demonstrate new algorithms and integrated them as functionalities into the PNNL-PreProcessor software. The project augmented PNNL’s capabilities to analyze complex proteomics and metabolomics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze these compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining liquid chromatography and ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Solar mirror soiling and heliostat inspection from a mobile imaging system and mobile platform

A system or method for an imaging system is provided for inspecting a heliostat. The imaging system includes a platform and a camera mounted on the platform and a heliostat having a plurality of mirrored facets. The camera is positioned to acquire a first image that serves as a reference image and a second image that is a reflected image from at least one facet. The camera stores image data associated with the first image and the second image, and wirelessly transmits the stored image data to a computing apparatus. The computing apparatus compares the first image with the second image and determines a performance parameter associated with the heliostat.

Yellowhair, Julius↗
DOE OSTI2021

Optimal Control of the Energy-Saving Hybrid Hydraulic-Electric Architecture (HHEA) for Off-Highway Mobile Machines

Most off-highway constructions and agriculture equipment use hydraulics, which has unmatched power density, for power transmission and throttling as a means for control. A novel hybrid hydraulic-electric architecture (HHEA) has recently been proposed to improve efficiency for high-power machines that would have been cost-prohibitive to electrify directly. HHEA uses a set of common pressure rails (CPRs) to transmit the majority of power hydraulically and small electric motor drives to modulate that power and to achieve precise control. This article proposes a computationally efficient Lagrange multiplier method (LMM) for computing the optimal sequence of pressure rail selections to minimize energy use. This is needed to evaluate HHEA's energy-saving potential and for iterative architecture design and sizing. An interesting complication is that the cost function is not fully defined until the candidate control sequence is fully specified. This issue is dealt with by decomposing the original problem into a set of sub-problems with additional constraints that can be solved efficiently. Computational effort can be further reduced if actuators are optimized individually instead of together. However, additional steps are required to prevent the constraint functions from becoming discontinuous with respect to the Lagrange multipliers, which is necessary for meeting the constraints. Lastly, a case study of a construction machine demonstrates the efficacy of the method and shows that the HHEA reduces energy consumption by 68%-73% compared to the baseline load-sensing architecture.

Lagrange multiplier↗
DOE OSTI2019

Resilient Disaster Recovery Logistics of Distribution Systems: Co-Optimize Service Restoration With Repair Crew and Mobile Power Source Dispatch

Repair crews (RCs) and mobile power sources (MPSs) are critical resources for distribution system (DS) outage management after a natural disaster. However, their logistics have not been well investigated. We propose a resilient scheme for disaster recovery logistics to co-optimize DS restoration with the dispatch of RCs and MPSs. A novel co-optimization model is formulated to route RCs and MPSs in the transportation network, schedule them in the DS, and reconfigure the DS for microgrid formation coordinately, etc. The model incorporates different timescales of DS restoration and RC/MPS dispatch, the coupling of transportation and power networks, etc. To ensure radiality of the DS with variable physical structure and MPS allocation, we also model topology constraints based on the concept of spanning forest. The model is convexified equivalently and linearized into a mixed-integer linear programming. To reduce its computation time, preprocessing methods are proposed to preassign a minimal set of repair tasks to depots and reduce the number of candidate nodes for MPS connection. Resilient recovery strategies thus are generated to enhance service restoration, especially by dynamic formation of microgrids that are powered by MPSs and topologized by repair actions of RCs and network reconfiguration of the DS. Case studies demonstrate the proposed methodology.

Disaster recovery logistics↗
DOE OSTI2022

Unconventional Charge Transport in MgCr 2 O 4 and Implications for Battery Intercalation Hosts

Ion transport in solid-state cathode materials prescribes a fundamental limit to the rates batteries can operate; therefore, an accurate understanding of ion transport is a critical missing piece to enable new battery technologies, such as magnesium batteries. Based on our conventional understanding of lithium-ion materials, MgCr 2 O 4 is a promising magnesium-ion cathode material given its high capacity, high voltage against an Mg anode, and acceptable computed diffusion barriers. Electrochemical examinations of MgCr 2 O 4 , however, reveal significant energetic limitations. Motivated by these disparate observations; herein, we examine long-range ion transport by electrically polarizing dense pellets of MgCr 2 O 4 . Our conventional understanding of ion transport in battery cathode materials, e.g., Nernst-Einstein conduction, cannot explain the measured response since it neglects frictional interactions between mobile species and their nonideal free energies. In this work, we propose an extended theory that incorporates these interactions and reduces to the Nernst-Einstein conduction under dilute conditions. This theory describes the measured response, and we report the first study of long-range ion transport behavior in MgCr 2 O 4 . We conclusively show that the Mg chemical diffusivity is comparable to lithium-ion electrode materials, whereas the total conductivity is rate-limiting. Given these differences, energy storage in MgCr 2 O 4 is limited by particle-scale voltage drops, unlike lithium-ion particles that are limited by concentration gradients. Future materials design efforts should consider the interspecies interactions described in this extended theory, particularly with respect to multivalent-ion systems and their resultant effects on continuum transport properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2026

Disentangling cation effects on ion mobility and structure in ionic liquid electrolytes

Ionic liquids (ILs) are low-temperature molten salts, where ion transport is primarily governed by ion–ion interactions. Yet, the impact of organic IL cations on critical electrolyte properties such as ion dissociation and overall transport behavior in lithium-salt-doped ILs remains poorly understood. Moreover, despite their critical role in designing IL-based electrolytes for energy storage applications, ion–ion interactions and ion-specific transport under an applied electrical potential are seldom quantified, largely due to the unique experimental and computational challenges involved. Herein, we compare transport properties obtained using 1 H, 7 Li, and 19 F pulsed-field gradient nuclear magnetic resonance (NMR) and electrophoretic NMR (eNMR) with those measured by electrochemical impedance spectroscopy. Non-equilibrium molecular dynamics (MD) simulations and eNMR confirm the presence of negatively charged [Li(TFSI) n ] (1−n) aggregates that migrate towards the positive electrode, resulting in negative lithium transference numbers. Equilibrium MD simulations reveal a vehicular Li ion transport mechanism facilitated by long-lived aggregates with Li + cations strongly bound to multiple TFSI − anions. Finally, we observe an inverse relationship between the apparent charge of the TFSI − anion in the neat IL, which is dictated by the IL cation, and Li + transport in the salt-doped systems. This highlights the opportunity to tune electrolyte performance by tailoring cation chemistry.

Li-ion batteries↗