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At least 451 records · Page 25

Can Li: A Career in Catalysis

Prof. Can Li is distinguished for his seminal achievements in fundamental and applied researches in catalysis, especially in advancing the characterization of catalysts and catalytic reactions related to solar energy conversion and fine chemical synthesis. The scope of his research is wide ranging, and he is leading some of the fields. This account highlights his major scientific achievements in advancing the fundamental sciences of characterizing catalysts and understanding the mechanisms of catalytic reactions by developing in situ spectroscopic techniques (e.g., infrared (IR), ultraviolet (UV), Raman, space- and time-resolved spectroscopies and photoelectric imaging), and applying the obtained knowledge in the rational design and synthesis of catalysts for practical applications in photocatalytic, electrocatalytic and photoelectrocatalytic water splitting and CO 2 reduction, chiral synthesis in nanoreactors and ultradeep desulfurization of fuels, and fine chemical synthesis. In particular, his demonstration of the kiloton scale solar fuel production project will be introduced as a successful model for converting fundamental science into practical and impactful applications to convert CO 2 and water into solar fuels. This account also highlights his services to the catalysis communities and international collaborations for promoting catalysis science worldwide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cluster defects in gibbsite nanoplates grown at acidic to neutral pH

Gibbsite [α-Al(OH) 3 ] is the solubility limiting phase for aluminum across a wide pH range, and it is a common mineral phase with many industrial applications. The growth mechanism of this layered-structure material, however, remains incompletely understood. Synthesis of gibbsite at low to circumneutral pH yields nanoplates with substantial interlayer disorder. Here we examine defects in this material in detail, and the effects of recrystallization in highly alkaline sodium hydroxide solution at 80 °C. We employed a multimodal approach, including scanning electron microscopy, magic-angle spinning nuclear magnetic resonance (MAS-NMR), Raman and infrared spectroscopies, X-ray diffraction (XRD), and X-ray total scattering pair distribution function (XPDF) analysis to characterize the ageing of the nanoplates over several days. Additionally, XRD and XPDF indicate that gibbsite nanoplates precipitated at circumneutral pH contain dense, truncated sheets imparting a local difference in interlayer distance. These interlayer defects appear well described by flat Al 13 aluminum hydroxide nanoclusters nearly isostructural with gibbsite sheets present under synthesis conditions and trapped as interlayer inclusions during growth. Ageing at elevated temperature in alkaline solutions gradually improves crystallinity, showing a gradual increase in H-bonding between interlayer OH groups. Between 7 to 8 vol% of the initial gibbsite nanoparticles exhibit this defect, with the majority of differences disappearing after 2–4 hours of recrystallization in alkaline solution. The results not only identify the source of disorder in gibbsite formed under acidic/neutral conditions but also point to a possible cluster-mediated growth mechanism evident through inclusion of relict oligomers with gibbsite-like topology trapped in the interlayer spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strong Hilbert space fragmentation and fractons from subsystem and higher-form symmetries

Here, we introduce a route to Hilbert space fragmentation in high dimensions leveraging the group-word formalism. We show that taking strongly fragmented models in one dimension and “lifting” to higher dimensions using subsystem symmetries can yield strongly fragmented dynamics in higher dimensions, with subdimensional (e.g., lineonic) excitations. This provides a route to higher-dimensional strong fragmentation, and also a route to fractonic behavior. Meanwhile, lifting one-dimensional fragmented models to higher dimensions using higher-form symmetries yields models with topologically robust fragmentation. In three or more spatial dimensions, one can also “mix and match” subsystem and higher-form symmetries, leading to canonical fracton models such as X cube. We speculate that this approach could also yield a route to non-Abelian fractons. These constructions unify a number of phenomena that have been discussed in the literature, as well as furnishing models with unique properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nonlinear dynamics and quantum chaos of a family of kicked p -spin models

Herein we introduce kicked p-spin models describing a family of transverse Ising-like models for an ensemble of spin-1/2 particles with all-to-all p-body interaction terms occurring periodically in time as delta-kicks. This is the natural generalization of the well-studied quantum kicked top (p = 2) [Haake, Kus', and Scharf, Z. Phys. B 65, 381 (1987)]. We fully characterize the classical nonlinear dynamics of these models, including the transition to global Hamiltonian chaos. The classical analysis allows us to build a classification for this family of models, distinguishing between p = 2 and p > 2, and between models with odd and even p's. Quantum chaos in these models is characterized in both kinematic and dynamic signatures. For the latter, we show numerically that the growth rate of the out-of-time-order correlator is dictated by the classical Lyapunov exponent. Finally, we argue that the classification of these models constructed in the classical system applies to the quantum system as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Current-Driven Magnetization Reversal in Orbital Chern Insulators

Graphene multilayers with flat moiré minibands can exhibit the quantized anomalous Hall effect due to the combined influence of spontaneous valley polarization and topologically nontrivial valley-projected bands. The sign of the Hall effect in these Chern insulators can be reversed either by applying an external magnetic field, or by driving a transport current through the system. Here we propose a current-driven mechanism whereby reversal occurs along lines in the (current I , magnetic-field B ) control parameter space with slope d I / d B = ( e / h ) M A M ( 1 – γ 2 ) / γ , where M is the magnetization, A M is the moiré unit cell area, and γ < 1 is the ratio of the chemical potential difference between valleys along a domain wall to the electrical bias e V .

2-dimensional systems↗

Vertical distribution of boundary layer new particle formation and implications for nanoparticle growth mechanisms (Final Report)

New particles can form high above ground in the atmosphere before such formation events are observed by ground-based instruments. Once formed, these particles can take up significant amounts of water vapor, which has implications on the mechanisms by which nanoparticles grow and, ultimately, impact cloud formation processes. These observations motivated the research performed in this project using a combination of modeling, laboratory experiments, and the analysis of field observations. We hypothesized is that ground-based measurements do not always accurately represent the location and timing of new particle formation events, nor do they adequately characterize the dominant physical and chemical processes that are responsible for the subsequent growth of newly formed particles. Essentially, we wanted to study the new particle formation process under conditions that we expect may be more relevant to the actual location in the atmosphere where such events take place, which are often characterized by higher relative humidities, lower temperatures, and a broader range of precursors and oxidants compared to those observed at ground level. This project had two main objectives, each of which directly addressed our hypothesis. Our first is to investigate the timing, distribution, meteorological conditions, and nanoparticle properties associated with boundary layer new particle formation through the analysis of ARM field campaigns such as HI-SCALE and long-term observations and observations performed in other locales such as in China and India where atmospheric conditions could play a crucial role in determining the mechanisms of new particle formation. This activity provided a comprehensive description, both in time and in space, of the gases and nanoparticle properties that are responsible for these events. We also performed modeling studies to explore the vertical profile and timing of new particle formation events from these campaigns. Our second objective was to perform laboratory and process-level modeling studies to investigate the role that conditions such as low ambient temperature, high relative humidity, and different oxidants such as nitrate radical play in determining unique chemical pathways for nanoparticle growth. In doing so, we revisited the representation of nanoparticle growth in global models and updated assumptions of formation and growth based on the findings of the field, laboratory, and process-level-model work. Our research provides crucial insights into the most important regions of the atmospheric boundary layer for future observational and modeling studies. It also identifies the most relevant environmental conditions, precursors, and oxidants that are responsible for nanoparticle growth, which will aid in the design of laboratory studies and process-level model experiments. The unique pathways that we discovered can be incorporated into regional and global models, thereby improving predictions and attribution of the role of new particle formation in, e.g., air pollution formation and cloud properties.

54 ENVIRONMENTAL SCIENCES↗

Dissipation Enables Strongly Detuning-Dependent Interference in Pulsed Dynamical Decoupling

One of the defining features of pulsed dynamical decoupling is its suppression of a driven qubit's sensitivity to static detuning errors between the drive field and qubit resonance. In this paper, we show that dissipation, in the form of excited-state decay, can change this behavior entirely, producing an interference signal with a strong detuning dependence. This signal arises from decay during driven evolution and relies on coherence retained by the qubit after such a decay event. We develop analytical and numerical models that capture the underlying mechanism and observe this same dissipation-induced detuning dependence experimentally in both a free-space strontium atom interferometer and a superconducting transmon qubit system. We also use this dissipation-induced detuning dependence as the basis for a new spectroscopic technique called Dissipative Carr-Purcell Spectroscopy (DCPS) and compare it with a traditional Ramsey sequence. Our results establish a regime of pulsed dynamical decoupling in which dissipation reshapes, rather than merely degrades, coherent control, and we expect these dynamics to be relevant to a wide range of quantum systems.

DeRose, Kenneth [Northwestern U.; Fermilab] (ORCID↗

Machine Learning based Correlation of the Mechanical Properties of Sub-sized and Standard-sized Specimens

Mechanical testing with sub-sized specimens is essential in the nuclear industry, offering the ability to conduct tests in confined spaces with lower irradiation and expediting material qualification. However, smaller specimens exhibit different material behavior across scales, a phenomenon known as the "specimen size effect". In this study, we compiled over 1,000 tensile testing records, covering 54 parameters such as material type, composition, manufacturing details, irradiation conditions, specimen dimensions, and tensile properties through a comprehensive literature review. We focus on correlating sub-sized and standard specimens’ tensile mechanical properties on SS316 alloy, which has the most extensive dataset available. We explore ML-based models and uncertainty quantification for tensile properties, analyze key factors influencing these properties, and compare the effectiveness of ML models with existing analytical methods in addressing the specimen size effect.

tensile properties↗

New Chemical Dopant and Counterion Mechanism for Organic Electrochemical Transistors and Organic Mixed Ionic–Electronic Conductors

Abstract Organic mixed ionic–electronic conductors (OMIECs) have varied performance requirements across a diverse application space. Chemically doping the OMIEC can be a simple, low‐cost approach for adapting performance metrics. However, complex challenges, such as identifying new dopant materials and elucidating design rules, inhibit its realization. Here, these challenges are approached by introducing a new n‐dopant, tetrabutylammonium hydroxide (TBA‐OH), and identifying a new design consideration underpinning its success. TBA‐OH behaves as both a chemical n‐dopant and morphology additive in donor acceptor co‐polymer naphthodithiophene diimide‐based polymer, which serves as an electron transporting material in organic electrochemical transistors (OECTs). The combined effects enhance OECT transconductance, charge carrier mobility, and volumetric capacitance, representative of the key metrics underpinning all OMIEC applications. Additionally, when the TBA + counterion adopts an “edge‐on” location relative to the polymer backbone, Coulombic interaction between the counterion and polaron is reduced, and polaron delocalization increases. This is the first time such mechanisms are identified in doped‐OECTs and doped‐OMIECs. The work herein therefore takes the first steps toward developing the design guidelines needed to realize chemical doping as a generic strategy for tailoring performance metrics in OECTs and OMIECs.

36 MATERIALS SCIENCE↗

Advancements in Heat Transfer and Fluid Mechanics (Fundamentals and Applications)

Thermo-fluid science is a foundational discipline for numerous mechanical systems, particularly in energy production and building equipment, where thermal and mechanical energy transfer play critical roles. Advancements in heat transfer and fluid mechanics have significantly enhanced these systems, driving progress in associated market sectors. For instance, evaporator and condenser coils are essential for optimizing vapor compression cycles in building equipment. Heat pumps used for space and water heating constitute a major share of building systems, with microchannel heat exchanger technology at the forefront of these innovations. It is worth mentioning that advancements in heat transfer and fluid mechanics significantly alleviate the challenge of designing energy-efficient building equipment. The development of research techniques has contributed significantly to the advancement of science; for example, in the experimental field, non-intrusive measurement techniques such as Particle Image Velocimetry (PIV) are now capable of resolving flow behavior in a 3D format for different length and time scales.

42 ENGINEERING↗

Robust Free-Space Optical Communication Utilizing Polarization for the Advancement of Quantum Communication

Free-space optical (FSO) communication can be subject to various types of distortion and loss as the signal propagates through non-uniform media. In experiment and simulation, we demonstrate that the state of polarization and degree of polarization of light passed though underwater bubbles, causing turbulence, is preserved. Our experimental setup serves as an efficient, low cost alternative approach to long distance atmospheric or underwater testing. We compare our experimental results with those of simulations, in which we model underwater bubbles, and separately, atmospheric turbulence. Our findings suggest potential improvements in polarization based FSO communication schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Correlating energy density induced residual stress, porosity, and mechanical property variations in directed energy deposition using neutron diffraction and imaging techniques

In a directed energy deposition (DED) process, the energy density deposited into the materials drives the structure and properties. The energy density is influenced by several printing parameters, such as laser power, hatch spacing, scanning speed, etc. In this study, 316L stainless steels samples were fabricated with varying hatch spacing aiming to induce variations in sample microstructure and properties. A combination of techniques including engineering neutron diffraction, neutron computed tomography, and tensile testing, were employed to correlate the structure and macroscopic properties. Porosity was predominantly observed at the bottom of the deposited materials and was effectively reduced by decreased hatch spacing. Correlatively, compressive residual stress was observed at the bottom of the specimens, while internal stress is largely determined by the hatch spacing. The residual stress in general decreases as the hatch spacing decreases. The maximum ultimate tensile strength (UTS) was found to increase from 517.4 to 528.6 MPa with a strain increased from 0.847 to 0.897 as the hatch spacing decreased from 0.45 to 0.42 mm. However, further increase in energy density by reducing the hatch spacing resulted in a significant decrease in UTS (as low as 452 MPa). This work provides new insights from bulk non-destructive techniques into correlating energy density induced residual stress, porosity, and mechanical property variations in directed energy deposition.

316L stainless steel↗

Soft gravitons in the BFSS matrix model

BFSS proposed that asymptotically flat M-theory is dual to a large N limit of the matrix quantum mechanics describing N nonrelativistic D0-branes. Recent insights on the soft symmetries of any quantum theory of gravity in asymptotically flat space are applied to the BFSS matrix model. It is shown that soft gravitons are realized by submatrices whose rank is held fixed in the large N M-theory limit, rather than the usual linear scaling with N for hard gravitons. The soft expansion is identified with the large N expansion and the soft theorem becomes a universal formula for the quantum mechanical scattering of such submatrix excitations. This formula is shown to be the Ward identity of large type IIA U(1) RR asymptotic gauge symmetry in the matrix model, whose asymptotic boundaries are at future and past timelike infinity.

1/N Expansion↗

Loop Antennas for Use On/Off Ground Planes

Many applications benefit from the ability of an RFID tag to operate both on and off a conducting ground plane. This paper presents an electrically small loop antenna at 433 MHz that passively maintains its free-space tune and match when located a certain distance away from a large conducting ground plane. The design achieves this using a single radiation mechanism (that of a loop) in both environments without the use of a ground plane or EBG/AMC structure. An equivalent circuit model is developed that explains the dual-environment behavior and shows that the geometry balances inductive and capacitive parasitics introduced by the ground plane such that the free-space loop reactance, and thus resonant frequency, does not change. A design equation for balancing the inductive and capacitive parasitic effects is derived. Finally, experimental data showing the design eliminates ground plane detuning in practice is presented. The design is suitable for active, “hard” RFID tag applications.

42 ENGINEERING↗

Velocity-space signatures of shock-drift acceleration at quasi-perpendicular collisionless shocks

The shock-drift acceleration of ions at quasi-perpendicular shocks is a well-known kinetic mechanism for the acceleration of a small fraction of incoming ions to high energy. Here, we use a suite of sixteen hybrid simulations of quasi-perpendicular collisionless shocks over the range of Alfvén Mach number 4.3 ≤ M A ≤ 15.8 (corresponding to a range of fast magnetosonic Mach numbers 2.6 ≤ M f ≤ 9.4) and shock-normal angle 45°≤ θ Bn ≤ 90° to identify the velocity-space signature of shock-drift acceleration using the field-particle correlation technique. We show that the features of the ion velocity distribution in the shock foot and ramp regions can be clearly interpreted by analysis of the single-particle trajectory of a reflected ion through the full 3D-3V phase space. The characteristic features of the velocity-space signature of shock-drift acceleration remain qualitatively robust over the full parameter range of our simulations, providing a potential means for its identification using single-point spacecraft measurements. At higher Alfvén Mach numbers M A ≳8 (M f ≳5), kinetic instabilities generate fluctuations of the electromagnetic fields within the shock transition region, leading to fluctuations in and smearing out of the resulting velocity-space signatures, but the signature remains generally robust and identifiable. The results on the shock-drift acceleration of ions presented here represent a novel means to determine more completely the partitioning of upstream bulk flow kinetic energy into plasma heating, particle acceleration, and electromagnetic fields in collisionless shocks.

Howes, Gregory G. [Univ. of Iowa, Iowa City, IA (U↗

Probing black hole microstate evolution with networks and random walks

We model black hole microstates and quantum tunneling transitions between them with networks and simulate their time evolution using well-established tools in network theory. In particular, we consider two models based on Bena-Warner three-charge multi-centered microstates and one model based on the D1-D5 system; we use network theory methods to determine how many centers (or D1-D5 string strands) we expect to see in a typical late-time state. We find three distinct possible phases in parameter space for the late-time behaviour of these networks, which we call ergodic, trapped, and amplified, depending on the relative importance and connectedness of microstates. We analyze in detail how these different phases of late-time behavior are related to the underlying physics of the black hole microstates. Our results indicate that the expected properties of microstates at late times cannot always be determined simply by entropic arguments; typicality is instead a highly non-trivial, emergent property of the full Hilbert space of microstates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights

The charging of lithium ion batteries in a fast and safe manner is critical for promoting the mass adoption of electric vehicles. Li intercalation in graphite electrodes is known to be one of the bottlenecks during the fast charging process. The mechanism of Li diffusion in highly polarized graphite anode at high current rates remains, however, not well understood. In this work, Density Functional Theory (DFT) calculations are used to gain insights into the Li diffusion process in graphite when it is far from equilibrium under fast charging conditions. The effect of uncompensated charges on Li mobility is determined in the highly polarized regions of the anode close to the interfaces. The extra charge was found to increase the interlayer spacing in the diffusion layer and adjacent channels, increasing the diffusivity and promoting the formation of Li clusters. A concerted diffusion mechanism at the edge of high-concentration Li domains is proposed to enhance the diffusion of Li.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗