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DOE OSTI2023

Ab initio studies on structural and thermodynamic properties of magnetic Fe

The present work systematically investigates the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe, i.e., FCC, BCC, and HCP, with the ab initio approach, considering various magnetic configurations. In general, the calculated energy vs. volume curves and phonon spectra agree well with previous calculations and the experimental data. In addition, their thermodynamic properties are estimated by the quasiharmonic approximation (QHA). Specifically, a superposition approach based on the latest Zentropy theory was utilized to predict magnetic transition temperatures and thermodynamic properties of pure Fe. With the ensemble of the partition function considering the multiplicity of each magnetic microstate, the current work successfully reproduced the Curie/Néel temperature and the Schottky anomaly of heat capacity in FCC, BCC, and HCP Fe purely based on the ab initio input, which exhibits good agreement with the experimental data and CALPHAD modeling.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Stable salt hydrate-based thermal energy storage materials

Heating and cooling systems in building infrastructure utilize conventional materials that account for a considerable amount of energy usage and waste. Phase change material (PCM) is considered a promising candidate for thermal energy storage that can improve energy efficiency in building systems. In this work, a novel salt hydrate-based PCM composite with high energy storage capacity, relatively higher thermal conductivity, and excellent thermal cycling stability was designed and developed. The thermal cycling stability of the PCM composite was enhanced by using dextran sulfate sodium (DSS) salt as a polyelectrolyte additive, which significantly reduced the phase segregation of salt hydrate. The energy storage capacity and the thermal conductivity of the composite were enhanced by the addition of various graphitic materials along with Borax nucleator. A significant increase in thermal cycling stability was observed for the DSS-modified composite, with over 100 thermal cycles without degradation. The final PCM composite exhibited as much as 290% increase in energy storage capacity relative to the pure salt hydrate, and approximately 20% increase in thermal conductivity. In addition, the PCM composite developed can be produced at larger scale, and can potentially change the future of heating/cooling system in building infrastructure.

42 ENGINEERING↗

DOE OSTI2020

The polymeric conformational effect on capacitive deionization performance of graphene oxide/polypyrrole composite electrode

Exploitation of novel faradic materials is an alternative implementation for solving the problem of poor specific electrosorption capacity that conventional carbon materials are encountered in capacitive deionization. Particularly, composite electrode is just a suitable choice because of its potentially high ion-storage ability. Herein, a cyclic voltammetric treatment method with different low limit of potential window was used to manipulate the polymeric conformation and doping level of graphene oxide/polypyrrole (GO/PPy) composite electrode. Based on it, the effect of polymeric structure on the electrosorption performance was systematically studied. When the low limit of potential window is shifted negatively enough, the irreversible polymeric conformational shrinks of GO/PPy are promoted, which not only hinders the insertion process of ions, but also decreases the doping level of polymer due to the intensive interchain-action produced by more entangled polymeric chain. Thus, the number of intercalated ions should decrease, which is expressed by electrochemical impedance spectroscopy (EIS) results and is proportional to the electrosorption capacity of GO/PPy composite electrode in membrane capacitive deionization (MCDI) process. Finally, our work suggests that the less packing density, higher doping level and more charge delocalization on PPy backbone in electrode are beneficial to enhance its capacitive deionization performance.

42 ENGINEERING↗

DOE OSTI2019

Characterization of CO 2 storage and enhanced oil recovery in residual oil zones

Residual oil zones (ROZs) are reservoirs in which oil is swept over geologic time period and exists at residual saturation. The oil in such reservoirs cannot be commercially exploited using conventional oil recovery methods as the oil exists at residual oil saturation. Instead, enhanced oil recovery methods such as CO 2 injection are required. Recently, ROZs have been increasingly studied as potential CO 2 storage targets. In spite of increased interest in ROZs, there are significant gaps in the knowledge of parameters and processes that impact CO 2 storage and oil recovery. In this work, we identify key geologic and operational characteristics that affect CO 2 storage capacity and oil recovery potential by performing Monte Carlo simulations and sensitivity analysis. In addition to CO 2 storage capacity, we also characterize the long-term CO 2 fate in ROZs. The distinction of CO 2 storage in ROZs from conventional oil reservoirs and saline aquifers are also characterized. Furthermore, predictive models based on machine learning techniques are developed to estimate CO 2 storage and oil production potentials for ROZs. The applicability of the predictive models is demonstrated for five ROZs in the Permian Basin.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Evaluation of commercial lithium-ion cells based on composite positive electrode for plug-in hybrid electric vehicle applications. Part II. Degradation mechanism under 2 C cycle aging

Degradation phenomena and inference of their underlying mechanisms during 2 C cycle aging in a cell design comprising {l_brace}LiMn1/3Ni1/3Co1/3O2 + LiMn2O4{r_brace} composite positive electrode are studied and reported in this work. We describe how aging phenomena in the cells were studied and incremental capacity analysis applied to infer cell degradation mechanisms in the cycle aging process. Two stages of degradation were observed in the life cycle under this aging regime. In the first stage, we conclude that loss of lithium inventory was the cause of capacity fade. As a result of such parasitic loss, the cell further suffered from loss of active materials in the second stage, in which the positive electrode kinetics was hampered and the capacity loss accelerated.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2017

Synthesis of MnO{sub 2}/C composite nanotubes as advanced cathode of supercapacitors

Graphical abstract: Self-supported porous MnO{sub 2}/C nanotube arrays are prepared by combined hydrothermal plus carbonization methods and demonstrated with high capacitance and good cycling life as cathode of supercapacitors. - Highlights: • MnO{sub 2}/C nanotube arrays are synthesized by a hydrothermal method. • MnO{sub 2}/C nanotube arrays show good high-rate performance. • MnO{sub 2}/C nanotube arrays show an excellent cycling performance. - Abstract: Controllable synthesis of high-capacity cathode is the research hotspot in the field of supercapacitors. In this work, with the help of sacrificial ZnO template, MnO{sub 2}/C nanotube arrays are formed by hydrothermal synthesis plus glucose carbonization. MnO{sub 2}/C composite nanotubes of 120–130 nm are formed and grow vertically to the substrate forming the final nanotube arrays. Fast ion/electron transfer is realized in this unique porous nanotube architecture. As cathode of supercapacitors, the MnO{sub 2}/C nanotube arrays exhibit high specific capacitance (790 F g{sup −1} at 5 A g{sup −1}), excellent rate performance (570 F g{sup −1} at 30 A g{sup −1}) and long-term cycling stability (90.7% capacitance retention after 20,000 cycles). The proposed electrode construction strategy is favorable for fabrication of other capacitive cathodes for energy storage.

36 MATERIALS SCIENCE↗

DOE OSTI2019

DNA-Peptide Amphiphile Nanofibers Enhance Aptamer Function

The single-stranded DNA oligonucleotides known as aptamers have the capacity to bind proteins and other molecules and offer great therapeutic potential. Further work is required to optimize their function and to diminish their susceptibility to nuclease degradation. We report here on the synthesis and supramolecular self-assembly of DNA-peptide amphiphiles that form high aspect ratio nanofibers and display aptamers for the platelet-derived growth factor. The nanofibers were found to bind the growth factor with an affinity that was 5-fold greater than the free aptamer. Additionally, we also observed that the aptamer displayed by the supramolecular nanostructures was eight times more nuclease-resistant than the free aptamer. In order to highlight the therapeutic potential of these supramolecular systems, we demonstrated the improved inhibition of proliferation when the growth factor was bound to aptamers displayed by the nanofibers.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Formation and Inhibition of Metallic Lithium Microstructures in Lithium Batteries Driven by Chemical Crossover

The formation of metallic lithium microstructures in the form of dendrites or mosses at the surface of anode electrodes (e.g., lithium metal, graphite, and silicon) leads to rapid capacity fade and poses grave safety risks in rechargeable lithium batteries. In this work, we present here a direct, relative quantitative analysis of lithium deposition on graphite anodes in pouch cells under normal operating conditions, paired with a model cathode material, the layered nickel-rich oxide LiNi 0.61 Co 0.12 Mn 0.27 O 2 , over the course of 3000 charge-discharge cycles. Secondary-ion mass spectrometry chemically dissects the solid-electrolyte interphase (SEI) on extensively cycled graphite with virtually atomic depth resolution and reveals substantial growth of Li-metal deposits. With the absence of apparent kinetic (e.g., fast charging) or stoichiometric restraints (e.g., overcharge) during cycling, we show lithium deposition on graphite is triggered by certain transition-metal ions (manganese in particular) dissolved from the cathode in a disrupted SEI. This insidious effect is found to initiate at a very early stage of cell operation (<200 cycles) and can be effectively inhibited by substituting a small amount of aluminum (~1 mol %) in the cathode, resulting in much reduced transition-metal dissolution and drastically improved cyclability. In conclusion, our results may also be applicable to studying the unstable electrodeposition of lithium on other substrates, including Li metal.

25 ENERGY STORAGE↗

DOE OSTI2026

Understanding the Performance Gap between Polycrystalline and Single-Crystal Nickel-Rich Layered Oxide Cathodes

Singe-crystal (SC) nickel-rich layered oxide cathodes, composed of boundary-free particles with high tap density, offer significant advantages in volumetric energy density and mechanical strength compared with polycrystalline (PC) cathode materials. However, as the nickel content increases (≥80%), SC Ni-rich cathodes often suffer from faster performance degradation than PC cathodes of the same composition, and the underlying causes of this discrepancy remain poorly understood. Herein, we reveal the distinct Ni redox behaviors that govern the electrochemical performance of SC and PC Ni-rich cathodes using multiscale and operando characterization techniques. Our results indicate that the increasingly heterogeneous Ni oxidation process in SC cathodes leads to the additional irreversible oxygen redox activity that deteriorates both the mechanical and chemical structures. In contrast, PC cathodes, despite with more pronounced surface reconstruction, exhibit greater chemomechanical stability due to homogeneous redox reactions during charging. Consequently, we find that bulk degradation, more than surface reactions, ultimately leads to fast capacity decay of SC Ni-rich cathodes during cycling. In conclusion, this work offers a comprehensive view on the impact of Ni redox evolutions on the chemomechanical stability in Ni-rich layered oxide cathodes, providing new insights into the longstanding performance gap between SC and PC cathodes, and guiding the rational design of Ni-rich cathode architectures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Stabilizing LiCoO 2 at 4.6 V by regulating anti-oxidative solvents

For LiCoO 2 (LCO) operating at high voltages (>4.5 V vs. Li/Li + ), the intensive side reactions between LCO and traditional ethylene carbonate (EC)-based electrolytes with LiPF 6 salts can produce plenty of corrosive species (such as HF and HPO 2 F 2 ), causing severe surface degradation. Herein, anti-oxidative fluoroethylene carbonate (FEC) and difluoroethylene carbonate (DFEC) were selected as co-solvents to reduce the generation of corrosive species. Besides, PF 6 − anions enrich the Helmholtz plane of the LCO/electrolyte interface and promote the formation of a robust cathode/electrolyte interphase (CEI) featuring LiF/Li x PO y F z /Li 3 PO 4 inorganics and P-containing organics under the synergy of fluorinated solvents, which significantly inhibits the catalysis of highly oxidative Co 4+ /O n− (0 < n < 2). Benefiting from the reduced corrosive species and reinforced CEI, the layered structure of the LCO surface is well preserved during long-term cycling, with a highly reversible O3/H1-3 phase transition. Consequently, a LCO||graphite pouch cell exhibits a remarkable capacity retention of 85.7% after 500 cycles in 3.0–4.55 V. Furthermore, this work provides a new insight into developing advanced functional electrolytes for high-voltage lithium-ion batteries.

Co/O loss↗

DOE OSTI2014

Positivity, discontinuity, finite resources, and nonzero error for arbitrarily varying quantum channels

This work is motivated by a quite general question: Under which circumstances are the capacities of information transmission systems continuous? The research is explicitly carried out on finite arbitrarily varying quantum channels (AVQCs). We give an explicit example that answers the recent question whether the transmission of messages over AVQCs can benefit from assistance by distribution of randomness between the legitimate sender and receiver in the affirmative. The specific class of channels introduced in that example is then extended to show that the unassisted capacity does have discontinuity points, while it is known that the randomness-assisted capacity is always continuous in the channel. We characterize the discontinuity points and prove that the unassisted capacity is always continuous around its positivity points. After having established shared randomness as an important resource, we quantify the interplay between the distribution of finite amounts of randomness between the legitimate sender and receiver, the (nonzero) probability of a decoding error with respect to the average error criterion and the number of messages that can be sent over a finite number of channel uses. We relate our results to the entanglement transmission capacities of finite AVQCs, where the role of shared randomness is not yet well understood, and give a new sufficient criterion for the entanglement transmission capacity with randomness assistance to vanish.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Interaction of hydrogen with palladium clusters deposited on graphene

Hydrogen adsorption on nanoporous carbon materials is a promising technology for hydrogen storage. However, pure carbon materials do not meet the technological requirements due to the week binding of hydrogen to the pore walls. Experimental work has shown that doping with Pd atoms and clusters enhances the storage capacity of porous carbons. Therefore, we have investigated the role played by the Pd dopant on the enhancement mechanisms. By performing density functional calculations, we have found that hydrogen adsorbs on Pd clusters deposited on graphene following two channels, molecular adsorption and dissociative chemisorption. However, desorption of Pd-H complexes competes with desorption of hydrogen, and consequently desorption of Pd-H complexes would spoil the beneficial effect of the dopant. As a way to overcome this difficulty, Pd atoms and clusters can be anchored to defects of the graphene layer, like graphene vacancies. The competition between molecular adsorption and dissociative chemisorption of H{sub 2} on Pd{sub 6} anchored on a graphene vacancy has been studied in detail.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Detection of photon statistics and multimode field correlations by Raman processes

Glauber’s g (2) -function provides a common measure of quantum field statistics through two-photon coincidence counting in Hanbury Brown–Twiss measurements. Here, we propose to use nonlinear optical signals as a tool for the characterization of quantum light. In particular, we show that Raman measurements provide an alternative direct probe for a different component of the four-point correlation function underlying the g (2) -function. We illustrate this capacity for a specific quantum state obtained from a frequency conversion process. Our work points out how the analysis of controlled optical nonlinear processes can provide an alternative window toward the analysis of quantum light sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Point-node gap structure of the spin-triplet superconductor UTe 2

In this work, low-temperature electrical and thermal transport, magnetic penetration depth, and heat capacity measurements were performed on single crystals of the actinide superconductor UTe 2 to determine the structure of the superconducting energy gap. Heat transport measurements performed with currents directed along both crystallographic a and b axes reveal a vanishingly small residual fermionic component of the thermal conductivity. The magnetic field dependence of the residual term follows a rapid, quasilinear increase consistent with the presence of nodal quasiparticles, rising toward the a -axis upper critical field where the Wiedemann-Franz law is recovered. Together with a quadratic temperature dependence of the magnetic penetration depth up to T / T c = 0.3 , these measurements provide evidence for an unconventional spin-triplet superconducting order parameter with point nodes. Millikelvin specific heat measurements performed on the same crystals used for thermal transport reveal an upturn below 300 mK that is well described by a divergent quantum-critical contribution to the density of states (DOS). Modeling this contribution with a T - 1 / 3 power law allows restoration of the full entropy balance in the superconducting state and a resultant cubic power law for the electronic DOS below T c , consistent with the point-node gap structure determined by thermal conductivity and penetration depth measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Design, Control, and Protection of a 13.2 kV, 1 MVA Solid State Transformer for Electric Vehicle Extreme Fast Charging Station

In this article, a medium-voltage (MV) ac-dc solid state transformer (SST) for electric vehicle (EV) extreme fast charging (XFC) station is proposed. The SST adopts a cascaded H-bridge (CHB)-based structure where the active front end (AFE) power stages are connected in input-series followed by dual active bridge (DAB) converters connected in an output-parallel configuration providing galvanic isolation through a high-frequency transformer (HFT). The SST is rated for 1 MVA and connects directly to a three-phase 13.2 kV MV ac grid through ac switchgear and outputs 750-V dc. At the dc bus, several dc/dc converters are connected, each of which can charge an EV based on its battery capacity. A novel decentralized control architecture of the SST is adopted in this work which simplifies the MV dc link voltage and module-level power balancing. In addition, the local and central protection designs of the SST are presented which identify and respond to the internal fault of the system. Finally, the experimental validations of the SST hardware prototype are presented up to the rated voltage. Furthermore, this article details the design and implementation of the MV SST addressing the challenges of an isolated MV class power converter for connecting directly to the MV ac grid with unique controller architecture, distributed protection framework, and SST constructional features.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Detecting Short Circuits: Post Accident Electric Vehicle Battery Safety Check

Fast and accurate detection of soft short circuits (SCs) in the battery packs of damaged electric vehicles is needed by first responders and mechanics to mitigate the potential risk from battery fires that may occur hours, days, or weeks after an accident. Here, this paper presents an SC-detection algorithm for potentially damaged lithium-ion batteries that works quickly and without a priori knowledge of the battery-pack chemistry, capacity, state of charge, or state of health. The proposed universal SC-detection algorithm is designed to be implemented on an inexpensive handheld device that can connect to and monitor the voltages of all cells in a pack. Transient filtering and linear-quadratic state observation provide estimates of normalized SC current for every cell in the pack. Cells with SC-current estimates outside a sigma-based threshold are detected. Simulations, experiments, and electric vehicle (EV) crash data are used to verify the speed, sensitivity, and accuracy of the method, demonstrating 96% accurate detection of 0.0027 C SCs in under 1 h for 5S cell groups in the lab and no false positives for crashed Volkswagen, Chevrolet, and Tesla vehicles without SCs.

25 - ENERGY STORAGE↗

DOE OSTI2017

Using the Charge-Discharge Cycling of Positive Electrode Symmetric Cells to Find Electrolyte/Electrode Combinations with Minimum Reactivity

The effects of solvents, salts, electrolyte additives and surface coatings on LiNi 0.4 Mn 0.4 Co 0.2 O 2 (NMC442) or LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) have been probed using positive electrode Li-ion symmetric cells coupled with dV/dQ analysis. A robust symmetric cell design is presented which prevents hardware corrosion for over at least 800 hours of testing to 4.5 V vs. Li/Li + at 40°C. Positive electrode symmetric cells using uncoated positive electrode materials and 1M LiPF 6 EC:EMC 3:7 or 1M LiPF 6 EMC electrolyte rapidly developed high impedance and showed poor capacity retention. However, if 1% pyridine boron trifluoride (PBF) was added to these electrolytes, cell performance was dramatically improved. Replacing LiPF 6 by LiBF 4 in the electrolytes above, with or without PBF, yielded positive electrode symmetric cells with good capacity retention. Two types of surface coatings were explored on NMC622 positive electrodes. Cells using surface-coated positive electrodes demonstrated better capacity retention for all electrolytes compared to cells without surface coatings. Finally, this work can be used as a guide by those attempting to find electrolyte/electrode pairs suitable for use in NMC/graphite cells that can operate with long lifetime to 4.5 V.

25 ENERGY STORAGE↗

DOE OSTI2019

Transition Metal Oxides Nanomaterials for Aqueous Electrochemical Energy Storage

A key technical challenge for capacitive energy storage devices to rival the performance of lithium-ion batteries is to improve their energy density (E), which is proportional to the capacity (C) and square of potential window (V) as following equation shows: E = ½ C V 2 . Therefore, the primary objective of this project is to develop the electrode materials with high capacity and/or wide potential window. Through this research support, the PI has been working on two major groups of metal oxides materials to tackle this challenge.

25 ENERGY STORAGE↗