Decoupling between the translation and rotation of water in the proximity of a protein molecule
The interaction between water and biomacromolecules is of fundamental interest in biophysics, biochemistry and physical chemistry.
Tan, Pan↗
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A single-component water-lean post-combustion CO 2 capture solvent with exceptionally low operational heat and total costs of capture – comprehensive experimental and theoretical evaluation
A comprehensive evaluation of a recently developed water-lean amine-based solvent, namely N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA), has been performed to analyze its post-combustion CO 2 capture performance. This evaluation comprises (1) fundamental characterization of the solvent–CO 2 interaction using vapor–liquid equilibria, kinetics and viscosity measurements; (2) process characterization of the CO 2 capture performance as measured in a laboratory scale continuous flow system and via Aspen Plus® simulation using a flue gas simulant; as well as (3) a full techno economic analysis of the capture process at industrial scale with corresponding projections of critical metrics. This paper summarizes the many parts of this comprehensive evaluation and shows how the various parts come together to empower validated conclusions about its process performance. Notably, it is projected that this solvent can operate at a regeneration heat rate of 2.0 GJ per tonne CO 2 for post-combustion capture, and at a total cost of capture of $50.6/tonne CO 2 . Overall, with further process optimization significant reductions in the capture cost are predicted.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Solvatochromism of 9,10-phenanthrenequinone: An electronic and resonance Raman spectroscopic study
Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-π{sup 1}*; S{sub 1} state) and the shorter (1π-π{sup 1}*; S{sub 2} state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bond weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S{sub 2} state relative to the ground state. Raman excitation profiles of PQ (400–1800 cm{sup −1}) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C{sub 2ν} symmetry constraint on the S{sub 2} state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Enhanced magnetic reconnection in the presence of pressure gradients
Magnetic reconnection in the presence of background pressure gradients is studied, with special attention to parallel (compressional) magnetic fluctuations. A process is reported that reconnects fields through coupling of drift-wave-type instabilities with current sheets. Its time scale is set not by the reconnecting field but by inhomogeneities of the background density or temperature. The observed features can be attributed to a pressure-gradient-driven linear instability which interacts with the reconnecting system but is fundamentally different from microtearing. In particular, this mode relies on parallel magnetic fluctuations and the associated drift. For turbulent reconnection, similar or even stronger enhancements are reported. In the solar corona, this yields a critical pressure gradient scale length of about 200 km below which this new process becomes dominant over the tearing instability.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Capacitive coupling in hybrid graphene/GaAs nanostructures
Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the surface of the heterostructure and therefore allows tuning the electronic density of the 2DEG. Conversely, the 2DEG potential can tune the graphene Fermi energy. Graphene-defined quantum point contacts in the 2DEG show half-plateaus of quantized conductance in finite bias spectroscopy and display the 0.7 anomaly for a large range of densities in the constriction, testifying to their good electronic properties. Finally, we demonstrate that the GaAs nanostructure can detect charges in the vicinity of the heterostructure's surface. This confirms the strong coupling of the hybrid device: localized states in the graphene ribbon could, in principle, be probed by the underlying confined channel. The present hybrid graphene/GaAs nanostructures are promising for the investigation of strong interactions and coherent coupling between the two fundamentally different materials.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO) 5 , Fe(CO) 4 , and Fe(CO) 3
The prototypical photoinduced dissociation of Fe(CO) 5 in the gas phase is used to test time-resolved x-ray photoelectron spectroscopy for studying photochemical reactions. Upon one-photon excitation at 266 nm, Fe(CO) 5 successively dissociates to Fe(CO) 4 and Fe(CO) 3 along a pathway where both fragments retain the singlet multiplicity of Fe(CO) 5 . The x-ray free-electron laser FLASH is used to probe the reaction intermediates Fe(CO) 4 and Fe(CO) 3 with time-resolved valence and core-level photoelectron spectroscopy, and experimental results are interpreted with ab initio quantum chemical calculations. Changes in the valence photoelectron spectra are shown to reflect changes in the valence-orbital interactions upon Fe–CO dissociation, thereby validating fundamental theoretical concepts in Fe–CO bonding. Chemical shifts of CO 3σ inner-valence and Fe 3p core-level binding energies are shown to correlate with changes in the coordination number of the Fe center. We interpret this with coordination-dependent charge localization and core-hole screening based on calculated changes in electron densities upon core-hole creation in the final ionic states. This extends the established capabilities of steady-state electron spectroscopy for chemical analysis to time-resolved investigations. Lastly, it could also serve as a benchmark for how charge and spin density changes in molecular dissociation and excited-state dynamics are expressed in valence and core-level photoelectron spectroscopy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A perspective on nonlinear, microwave, and quantum photonics with Kerr microcombs
Microresonator Kerr optical frequency combs currently constitute a well-established research area in integrated, nonlinear, and quantum photonics. Furthermore, these systems have found a plethora of technological applications, while serving as an excellent platform to investigate fundamental scientific topics such as light–matter interactions, pattern formation in driven-dissipative systems, or entangled twin-photon generation. We here provide a brief overview of the topic, highlight some of the most recent advances, and discuss a few of the main challenges ahead in this field.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Observation of two distinct negative trions in tungsten disulfide monolayers
We report on the observation of two distinct photogenerated negative trion states T A and T B in two-dimensional tungsten disulfide (2D-WS 2 ) monolayers. These trions are postulated to emerge from their parent excitons X A and X B , which originate from spin-orbit-split (SOS) levels in the conduction band (CB) and valence band (VB). Time-resolved spectroscopy measurements suggests that Pauli blocking controls a competition process between T A and T B photoformation, following dissociation of X A and X B through hole trapping at internal or substrate defect sites. While T A arises directly from its parent X A , T B emerges through a different transition accessible only after X B dissociates through a hole trapping channel. This discovery of additional optically-active band-edge transitions in atomically-thin metal dichalcogenides may revolutionize optoelectronic applications and fundamental research opportunities for many-body interaction physics. Ultrafast pump-probe spectroscopy of two-dimensional tungsten disulfide monolayers (2D-WS 2 ) grown on sapphire substrates revealed two transient absorption spectral peaks that are attributed to distinct negative trions at ~2.02 eV (T 1 ) and ~1.98 eV (T 2 ). The dynamics measurements indicate that trion formation by the probe is enabled by photodoped electrons that remain after trapping of holes from excitons or free electron-hole pairs at defect sites in the crystal or on the substrate. Dynamics of the excitons X A and X B ’s characteristic absorption bands, at ~2.03 and ~2.40 eV, respectively, were separately monitored and compared with the photoinduced absorption features. Selective excitation of the lowest exciton level X A using λ pump < 2.4 eV forms only trion T 1 , which implies that the electron that remains from the dissociation of exciton X A is involved in the creation of this trion with a binding energy ~ 10 meV with respect to X A . The absorption peak that corresponds to trion T 2 appears when λ pump > 2.4 eV, which is just sufficient to excite exciton X B . The dynamics of trion T 2 formation are found to correlate with the disappearance of the bleach of X B exciton, which indicates the involvement of holes participating in the bleach dynamics of exciton X B . Static electrical-doping photoabsorption measurements confirm the presence of an induced absorption peak similar to that of T 2 . Since the proposed trion formation process here involves exciton dissociation through hole-trapping by defects in the 2D crystal or substrate, this discovery highlights the strong role that defects have in defining the optical and electrical properties of 2D metal chalcogenides, which is relevant to a broad spectrum of basic science and technology applications.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Spin squeezing of macroscopic nuclear spin ensembles
Spin squeezing has been explored in atomic systems as a tool for quantum sensing, improving experimental sensitivity beyond the spin standard quantum limit for certain measurements. To optimize absolute metrological sensitivity, it is beneficial to consider macroscopic spin ensembles, such as nuclear spins in solids and liquids. Coupling a macroscopic spin ensemble to a parametrically-modulated resonant circuit can create collective spin squeezing by generating spin correlations mediated by the circuit. We analyze the squeezing dynamics in the presence of decoherence and finite spin polarization, showing that achieving 7 dB spin squeezing is feasible in several nuclear spin systems. The metrological benefit of squeezing a macroscopic spin ensemble lies in the suppression of technical noise sources in the spin detection system relative to the spin projection noise. This expands the experimental sensitivity bandwidth when searching for signals of unknown frequency and can improve the resonant signal-to-noise ratio. Squeezing macroscopic spin ensembles may prove to be a useful technique for fundamental physics experiments aimed at detecting spin interactions with oscillating background fields, such as ultralight dark matter. Published by the American Physical Society 2025
Boyers, Eric↗
Nuclear Quadrupole Resonance for Substance Detection
This review paper provides a comprehensive overview of recent advances in nuclear quadrupole resonance (NQR) spectroscopy for substance detection, highlighting its principles, methodologies, and applications. The paper elucidates the fundamental physics underlying NQR spectroscopy, emphasizing the interaction between nuclear quadrupole moments and electric field gradients. It explores the various experimental techniques and instrumentation developments that have enabled the sensitive detection and precise characterization of substances containing quadrupolar nuclei. A significant portion of the survey is dedicated to discussing the diverse applications of NQR spectroscopy, including the detection of explosives, drug pharmaceuticals, and material authentication. Furthermore, the survey examines the challenges and limitations associated with NQR spectroscopy, including issues related to signal-to-noise ratio (SNR), temperature dependency, and substance restrictions. Strategies to overcome these challenges are discussed, offering insights into the future directions of NQR spectroscopy research that includes artificial intelligence (AI), internet of things (IoT) integration, incorporating a cloud database for NQR parameter storage, and multi-modal analysis.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Exascale Was Not Inevitable; Neither Is What Comes Next
The long, steady advance of supercomputing capabilities historically makes it tempting to assume that similar future improvements are inevitable. In fact, the successful path to exascale systems was far from certain, requiring a shift to accelerator-based designs, an associated end-to-end rethinking of traditional computational approaches, and a fundamental change in how scientists collaborate and interact. Here in this article, we share lessons from the U.S. Department of Energy Exascale Computing Project along with perspectives on how to design and implement scientific applications in the exascale and post-exascale eras.
97 MATHEMATICS AND COMPUTING↗
Infrared reflection absorption spectroscopy and temperature-programmed desorption studies of CO adsorption on Ni/CeO 2 (111) thin films: The role of the ceria support
Ceria-supported Ni has shown unique catalytic activity due to unique properties of small Ni particles and strong metal-support interaction. Identification of adsorption sites and understanding the chemical interaction over Ni-ceria at the fundamental level provide crucial insights into the reaction pathways of complex catalytic processes. In this study, to probe the surface sites, the adsorption of CO was carried out with model Ni/ceria systems consisting of Ni nanoparticles vapor-deposited on well-ordered CeO x (111) (1.5 < x < 2) thin films using infrared reflection absorption spectroscopy (IRRAS) and temperature-programmed desorption (TPD) under ultrahigh vacuum (UHV) conditions. Fully oxidized CeO 2 (111) (Ce 4+ ) and partially reduced CeO 1.75 (111) (Ce 4+ /Ce 3+ ) thin films were grown on Ru(0001) to examine the role of the ceria support. Additionally, Ni with low coverages (e.g., 0.2 ML) grows forming small two-dimensional particles on ceria at 300 K, which develop into three-dimensional clusters after heating to 700 K. In the absence of Ni, CO adsorption at 1 mTorr at 100 K shows distinct IR bands at 2158 cm -1 on CeO 2 and 2165 cm -1 on CeO 1.75 . Bridging and atop IR bands associated with CO adsorption over metallic Ni were observed on the Ni-CeO 1.75 surface at 300 K under UHV conditions. CO adsorption over Ni 0 was also observed over as-deposited Ni on CeO 2 . However, a new IR band at 2146 cm -1 due to CO adsorption over Ni 2+ species was detected at 100 K over the annealed Ni particles on CeO 2 . CO IRRAS data suggest the oxidation of Ni to Ni 2+ on CeO 2 and the formation of predominant Ni 2+ species with heating, which is further confirmed with CO TPD data and previous x-ray photoelectron spectroscopy results.
36 MATERIALS SCIENCE↗
WE-G-12A-01: High Intensity Focused Ultrasound Surgery and Therapy
More and more emphasis is being made on alternatives to invasive surgery and the use of ionizing radiation to treat various diseases including cancer. Novel screening, diagnosis, treatment and monitoring of response to treatment are also hot areas of research and new clinical technologies. Ultrasound(US) has gained traction in all of the aforementioned areas of focus. Especially with recent advances in the use of ultrasound to noninvasively treat various diseases/organ systems. This session will focus on covering MR-guided focused ultrasound and the state of the art clinical applications, and the second speaker will survey the more cutting edge technologies e.g. Focused Ultrasound (FUS) mediated drug delivery, principles of cavitation and US guided FUS. Learning Objectives: Fundamental physics and physical limitations of US interaction with tissue and nanoparticles The alteration of tissue transport using focused ultrasound US control of nanoparticle drug carriers for targeted release The basic principles of MRI-guided focused ultrasound (MRgFUS) surgery and therapy the current state of the art clinical applications of MRgFUS requirements for quality assurance and treatment planning.
60 APPLIED LIFE SCIENCES↗
Dynamic fracture of tantalum under extreme tensile stress
The understanding of fracture phenomena of a material at extremely high strain rates is a key issue for a wide variety of scientific research ranging from applied science and technological developments to fundamental science such as laser-matter interaction and geology. Despite its interest, its study relies on a fine multiscale description, in between the atomic scale and macroscopic processes, so far only achievable by large-scale atomic simulations. Direct ultrafast real-time monitoring of dynamic fracture (spallation) at the atomic lattice scale with picosecond time resolution was beyond the reach of experimental techniques. We show that the coupling between a high-power optical laser pump pulse and a femtosecond x-ray probe pulse generated by an x-ray free electron laser allows detection of the lattice dynamics in a tantalum foil at an ultrahigh strain rate of Embedded Image ~2 × 10 8 to 3.5 × 10 8 s -1 . A maximal density drop of 8 to 10%, associated with the onset of spallation at a spall strength of ~17 GPa, was directly measured using x-ray diffraction. The experimental results of density evolution agree well with large-scale atomistic simulations of shock wave propagation and fracture of the sample. Our experimental technique opens a new pathway to the investigation of ultrahigh strain-rate phenomena in materials at the atomic scale, including high-speed crack dynamics and stress-induced solid-solid phase transitions.
36 MATERIALS SCIENCE↗
Kaon decay studies at CERN SPS in the last decades
This review summarizes the kaon experimental results obtained in the last 15 years on the basis of data collected on the SPS in CERN with a participance of JINR physicists. These results contribute essentially into the Standard Model checks and search for its extension, fundamental symmetry violations and low energy strong interactions theory development. A progress in the experimental technique and prospects for the future results are also discussed.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Parallel Dislocation Simulator
ParaDiS, or Parallel Dislocation Simulator, is a simulation tool that performs direct numerical simulation of dislocation ensembles, the carriers of plasticity, to predict the strength in crystalline materials from the fundamental physics of defect motion, evolution, and interaction. The code has been successfully deployed on high performance computing architectures and used to study the origins of strength and strain hardening for cubic crystals, the strength of micro-pillars, and irradiated materials at LLNL. The ParaDiS code has been successfully deployed on more than one hundred thousand CPU's with over ten million active degrees of freedom.
Bulatov, Vasily↗
Deep Learning Parameterization of Vertical Wind Velocity Variability via Constrained Adversarial Training
Atmospheric models with typical resolution in the tenths of kilometers cannot resolve the dynamics of air parcel ascent, which varies on scales ranging from tens to hundreds of meters. Small-scale wind fluctuations are thus characterized by a subgrid distribution of vertical wind velocity W with standard deviation σ W . The parameterization of σ W is fundamental to the representation of aerosol–cloud interactions, yet it is poorly constrained. Using a novel deep learning technique, this work develops a new parameterization for σ W merging data from global storm-resolving model simulations, high-frequency retrievals of W , and climate reanalysis products. The parameterization reproduces the observed statistics of σ W and leverages learned physical relations from the model simulations to guide extrapolation beyond the observed domain. Incorporating observational data during the training phase was found to be critical for its performance. The parameterization can be applied online within large-scale atmospheric models, or offline using output from weather forecasting and reanalysis products.
54 ENVIRONMENTAL SCIENCES↗
Spatial–temporal spectroscopy characterizations and electronic structure of methylammonium perovskites
Using time-resolved laser-scanning confocal microscopy and ultrafast optical pump/THz probe spectroscopy, we measure photoluminescence (PL) and THz-conductivity in perovskite micro-crystals and films. PL quenching and lifetime variations occur from local heterogeneity. Ultrafast THz-spectra measure sharp quantum transitions from excitonic Rydberg states, providing weakly bound excitons with a binding energy of ~13.5 meV at low temperatures. Ab-initio electronic structure calculations give a direct band gap of 1.64 eV, a dielectric constant of ~18, heavy electrons, and light holes, resulting in weakly bound excitons, consistent with the binding energies from the experiment. Here, the complementary spectroscopy and simulations reveal fundamental insights into perovskite light-matter interactions.
36 MATERIALS SCIENCE↗