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DOE OSTI2021

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory

Although sometimes derided as “weak” interactions, non-covalent forces play a critical role in ligand binding and crystal packing and in determining the conformational landscape of flexible molecules. Symmetry-adapted perturbation theory (SAPT) provides a framework for accurate ab initio calculation of intermolecular interactions and furnishes a natural decomposition of the interaction energy into physically meaningful components: semiclassical electrostatics (rigorously obtained from monomer charge densities), Pauli or steric repulsion, induction (including both polarization and charge transfer), and dispersion. This decomposition helps to foster deeper understanding of non-covalent interactions and can be used to construct transferable, physics-based force fields. Separability of the SAPT interaction energy also provides the flexibility to construct composite methods, a feature that we exploit to improve the description of dispersion interactions. Furthermore, these are challenging to describe accurately because they arise from nonlocal electron correlation effects that appear for the first time at second order in perturbation theory but are not quantitatively described at that level.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Galaxy Zoo: kinematics of strongly and weakly barred galaxies

ABSTRACT We study the bar pattern speeds and corotation radii of 225 barred galaxies, using integral field unit data from MaNGA and the Tremaine–Weinberg method. Our sample, which is divided between strongly and weakly barred galaxies identified via Galaxy Zoo, is the largest that this method has been applied to. We find lower pattern speeds for strongly barred galaxies than for weakly barred galaxies. As simulations show that the pattern speed decreases as the bar exchanges angular momentum with its host, these results suggest that strong bars are more evolved than weak bars. Interestingly, the corotation radius is not different between weakly and strongly barred galaxies, despite being proportional to bar length. We also find that the corotation radius is significantly different between quenching and star-forming galaxies. Additionally, we find that strongly barred galaxies have significantly lower values for $\mathcal {R}$, the ratio between the corotation radius and the bar radius, than weakly barred galaxies, despite a big overlap in both distributions. This ratio classifies bars into ultrafast bars ($\mathcal {R} \lt $ 1.0; 11 per cent of our sample), fast bars (1.0 $\lt \mathcal {R} \lt $ 1.4; 27 per cent), and slow bars ($\mathcal {R} \gt $ 1.4; 62 per cent). Simulations show that $\mathcal {R}$ is correlated with the bar formation mechanism, so our results suggest that strong bars are more likely to be formed by different mechanisms than weak bars. Finally, we find a lower fraction of ultrafast bars than most other studies, which decreases the recently claimed tension with Lambda cold dark matter. However, the median value of $\mathcal {R}$ is still lower than what is predicted by simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Recognition competes with hydration in anion-triggered monolayer formation of cyanostar supra-amphiphiles at aqueous interfaces

The triggered self-assembly of surfactants into organized layers at aqueous interfaces is important for creating adaptive nanosystems and understanding selective ion extraction. While these transformations require molecular recognition, the underlying driving forces are modified by the local environment in ways that are not well understood. Herein, we investigate the role of ion binding and ion hydration using cyanosurf, which is composed of the cyanostar macrocycle, and its binding to anions that are either size-matched or mis-matched and either weakly or highly hydrated. We utilize the supra-amphiphile concept where anion binding converts cyanosurf into a charged and amphiphilic complex triggering its self-organization into monolayers at the air–water interface. Initially, cyanosurf forms aggregates at the surface of a pure water solution. When the weakly hydrated and size-matched hexafluorophosphate (PF 6 - ) and perchlorate (ClO 4 - ) anions are added, the macrocycles form distinct monolayer architectures. Surface-pressure isotherms reveal significant reorganization of the surface-active molecules upon anion binding while infrared reflection absorption spectroscopy show the ion-bound complexes are well ordered at the interface. Vibrational sum frequency generation spectroscopy shows the water molecules in the interfacial region are highly ordered in response to the charged monolayer of cyanosurf complexes. Consistent with the importance of recognition, we find the smaller mis-matched chloride does not trigger the transformation. However, the size-matched phosphate (H 2 PO 4 - ) also does not trigger monolayer formation indicating hydration inhibits its interfacial binding. These studies reveal how anion-selective recognition and hydration both control the binding and thus the switching of a responsive molecular interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Non-thermal atmospheric pressure plasma–liquid synthesis of organic acids in aqueous solution from carbon monoxide

This work aims at understanding the conversion of CO to organic acids, namely oxalic acid and formic acid, using non-thermal atmospheric pressure plasma over aqueous solutions. CO exhibited significantly higher conversion to organic acids (more than 15×) compared to CO 2 under the same reaction conditions. The result bolsters a proposed two-step process for CO 2 fixation, whereby CO 2 is first converted to CO, and then CO is converted to organic acids. The organic acids produced from CO are intermediates in the water–gas shift (WGS) reaction of CO in the presence of an aqueous solution to dissolved CO 2 and hydrogen gas. Based on a simple thermodynamic analysis, the organic acid yield was increased by lowering the plasma–liquid reaction temperature using an ice bath to cool the reaction flask. The composition of the organic acids could be varied by changing the pH of the solution. Oxalate was formed in higher concentrations with increasing solution pH above the pK a of the radical species (CO 2 )˙ − . Below the pK a value, formate was the exclusive organic acid formed. The production of formate has a rather weak pH dependence but is enhanced slightly at a basic pH above 10. Furthermore, at basic pH, the effect of electrolyte concentration comes into play. Higher electrolyte concentrations, leading to shorter electrolyte Debye lengths, resulted in lowered organic acid yields. The highest yields of organic acids obtained in our system were 122 mg L −1 for oxalate and 77 mg L −1 for formate at an optimum 1 mM NaOH concentration in the starting solution. This work is a successful pioneering example of CO to organic acids conversion using non-thermal plasmas, which opens the pathway for a promising two-step conversion process of CO 2 to organic acids.

Sudagar, Alcina Johnson [Washington University in ↗

DOE OSTI2024

Modulating metal-centered dimerization of a lanthanide chaperone protein for separation of light lanthanides

Elucidating details of biology’s selective uptake and trafficking of rare earth elements, particularly the lanthanides, has the potential to inspire sustainable biomolecular separations of these essential metals for myriad modern technologies. Here, we biochemically and structurally characterize Methylobacterium (Methylorubrum) extorquens LanD, a periplasmic protein from a bacterial gene cluster for lanthanide uptake. This protein provides only four ligands at its surface-exposed lanthanide-binding site, allowing for metal-centered protein dimerization that favors the largest lanthanide, La III . However, the monomer prefers Nd III and Sm III , which are disfavored lanthanides for cellular utilization. Structure-guided mutagenesis of a metal-ligand and an outer-sphere residue weakens metal binding to the LanD monomer and enhances dimerization for Pr III and Nd III by 100-fold. Selective dimerization enriches high-value Pr III and Nd III relative to low-value La III and Ce III in an all-aqueous process, achieving higher separation factors than lanmodulins and comparable or better separation factors than common industrial extractants. Finally, we show that LanD interacts with lanmodulin (LanM), a previously characterized periplasmic protein that shares LanD’s preference for Nd III and Sm III . Our results suggest that LanD’s unusual metal-binding site transfers less-desirable lanthanides to LanM to siphon them away from the pathway for cytosolic import. The properties of LanD show how relatively weak chelators can achieve high selectivity, and they form the basis for the design of protein dimers for separation of adjacent lanthanide pairs and other metal ions.

lanthanide biochemistry↗

DOE OSTI2020

Temporal Gating of Synaptic Competition in the Amygdala by Cannabinoid Receptor Activation

Abstract The acquisition of fear memories involves plasticity of the thalamic and cortical pathways to the lateral amygdala (LA). In turn, the maintenance of synaptic plasticity requires the interplay between input-specific synaptic tags and the allocation of plasticity-related proteins. Based on this interplay, weakly activated synapses can express long-lasting forms of synaptic plasticity by cooperating with strongly activated synapses. Increasing the number of activated synapses can shift cooperation to competition. Synaptic cooperation and competition can determine whether two events, separated in time, are associated or whether a particular event is selected for storage. The rules that determine whether synapses cooperate or compete are unknown. We found that synaptic cooperation and competition, in the LA, are determined by the temporal sequence of cortical and thalamic stimulation and that the strength of the synaptic tag is modulated by the endocannabinoid signaling. This modulation is particularly effective in thalamic synapses, supporting a critical role of endocannabinoids in restricting thalamic plasticity. Also, we found that the availability of synaptic proteins is activity-dependent, shifting competition to cooperation. Our data present the first evidence that presynaptic modulation of synaptic activation, by the cannabinoid signaling, functions as a temporal gating mechanism limiting synaptic cooperation and competition.

Madeira, Natália↗

DOE OSTI2020

Role of collisionality and radiative cooling in supersonic plasma jet collisions of different materials

Currently there is considerable interest in creating scalable laboratory plasmas to study the mechanisms behind the formation and evolution of astrophysical phenomena such as Herbig-Haro objects and supernova remnants. Laboratory-scaled experiments can provide a well diagnosed and repeatable supplement to direct observations of these extraterrestrial objects if they meet similarity criteria demonstrating that the same physics govern both systems. Here, we present a study on the role of collision and cooling rates on shock formation using colliding jets from opposed conical wire arrays on a compact pulsed-power driver. These diverse conditions were achieved by changing the wire material feeding the jets, since the ion-ion mean free path (λmfp-ii) and radiative cooling rates (Prad) increase with atomic number. Low Z carbon flows produced smooth, temporally stable shocks. Weakly collisional, moderately cooled aluminum flows produced strong shocks that developed signs of thermal condensation instabilities and turbulence. Weakly collisional, strongly cooled copper flows collided to form thin shocks that developed inconsistently and fragmented. Effectively collisionless, strongly cooled tungsten flows interpenetrated, producing long axial density perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Correlated Insulating Behavior in Infinite-Layer Nickelates

Unlike their cuprate counterparts, the undoped nickelates are weak insulators without long-range antiferromagnetic order. Identifying the origin of this insulating behavior, found on both sides of the superconducting dome, is potentially a crucial step in the development of a coherent understanding of nickelate superconductivity. In this work, we study the normal-state resistivity of infinite-layer nickelates using high magnetic fields to suppress the superconductivity and examine the impact of disorder and doping on its overall temperature ( T ) dependence. In superconducting samples, the resistivity of Nd- and La-based nickelates continues to exhibit weakly insulating behavior with a magnitude and functional form similar to that found in underdoped electron-doped cuprates. We find a systematic evolution of the insulating behavior as a function of nominal hole doping across different rare-earth families, suggesting a pivotal role for strong electron interactions, and uncover a correlation between the suppression of the resistivity upturn and the robustness of the superconductivity. By contrast, we find very little correlation between the level of disorder and the magnitude and onset temperature of the resistivity upturn. Combining these experimental observations with previous Hall effect measurements on these two nickelate families, we consider various possible origins for this correlated insulator behavior and its evolution across their respective phase diagrams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Using Eye Tracking to Elucidate the Mechanisms Underlying Stimulation-Enhanced Visual Target Detection

Transcranial direct current stimulation (tDCS) is a noninvasive form of brain stimulation that involves passing a weak electrical current between electrodes on the scalp to modulate underlying neural tissue. TDCS has been shown to modulate cognition in a variety of domains, including memory, attention, and visual processing. Prior work from our laboratory has shown positive effects of tDCS on learning to detect target objects hidden in complex naturalistic visual scenes and learn rules for categorizing images, though the mechanism for these benefits remains unknown. One possibility is that tDCS optimizes visual search by modulating visual attention or via the reduction in search errors. One method of quantifying visual attention is to use eye tracking to record search patterns to determine if and how visual search is adjusted under verum stimulation conditions. Eye tracking data allows classification of errors into error types, including sampling errors (failing to look in the relevant region), recognition errors (looking at the critical portion of a scene, but failing to recognize it as such as evidenced by visual fixation), and decision-making errors (fixating on the relevant portion of a scene, but making the wrong determination). Our results indicate that the benefit tDCS confers on visual search for targets stems from the reduction in decision-making errors when targets are present (Cohen’s d = 0.86). Also reported is a replication of previous findings showing a tDCS-dependent improvement in learning this task, learning score (Cohen’s d = 0.88); d’ (Cohen’s d = 1.00). This provides support for moving tDCS into the application space by pairing it with analysts who are concerned with the type of search error that is corrected via stimulation.

attention↗

DOE OSTI2021

Noncollinear spin structure with weak ferromagnetism in NbMnP

NbMnP is a metallic material, which consists of the zigzag chains of Mn moments along the b axis. The magnetic susceptibility as well as the resistivity shows an anomaly at 233 K, which indicates an antiferromagnetic phase transition. Our neutron powder diffraction experiment reveals that the magnetic structure is a Q=0 structure and noncollinear with an easy plane anisotropy perpendicular to the b axis, and the a- and c-axis magnetic components align antiferromagnetically and ferromagnetically along the zigzag chain direction, respectively. The ordered moment is 1.2μ B , which is reduced probably due to the itineracy of the Mn moments. A localized picture model suggests that the Q=0 magnetic structure is formed by the frustration among several exchange couplings. A weak ferromagnetic component is also present in the antiferromagnetic phase, which is considered to be caused by a Dzyaloshinskii-Moriya interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Higher-group symmetries and weak gravity conjecture mixing

In four-dimensional axion electrodynamics, a Chern-Simons coupling of the form $θF$ Λ $F$ leads to a higher-group global symmetry between background gauge fields. At the same time, such a Chern-Simons coupling leads to a mixing between the Weak Gravity Conjectures for the axion and the gauge field, so that the charged excitations of a Weak Gravity Conjecture-satisfying axion string will also satisfy the Weak Gravity Conjecture for the gauge field. In this paper, we argue that these higher-group symmetries and this phenomenon of Weak Gravity Conjecture mixing are related to one another. We show that this relationship extends to supergravities in 5, 6, 7, 8, 9, and 10 dimensions, so higher-dimensional supergravity is endowed with precisely the structure needed to ensure consistency with emergent higher-group symmetries and with the Weak Gravity Conjecture. We further argue that a similar mixing of Weak Gravity Conjectures can occur in two-term Chern-Simons theories or in theories with kinetic mixing, though the connection with higher-group symmetries here is more tenuous, and accordingly the constraints on effective field theory are not as sharp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Intrinsic Elastic Anisotropy of Westerly Granite Observed by Ultrasound Measurements, Microstructural Investigations, and Neutron Diffraction

Westerly granite (WG) has been generally accepted as an isotropic homogeneous rock. Here, we return to WG and observe significant elastic anisotropy using multidirectional ultrasonic sounding on spherical samples at pressures up to 400 MPa. Thermal treatment of WG leads to formation of microcracks that reduce elastic wave velocities and increase its elastic anisotropy. The 3D distribution of P-wave velocities at low pressure is close to orthorhombic symmetry. Application of hydrostatic pressure closes most of thermally induced microcracks and decreases elastic anisotropy of WG, but at high pressure the anisotropy is practically reversed compared to low pressure: maximum P-wave velocity direction at low pressures is near minimum velocity direction at high pressure and vice versa. To understand this effect, microstructures of the rock were investigated by optical and scanning electron microscopy. Preferred orientations of four major rock-forming minerals—quartz, orthoclase, plagioclase, and biotite—were measured by time-of-flight neutron diffraction, which confirms significant crystal alignment. All these data were used to numerically model anisotropic elastic properties of WG. It is shown that WG possesses weak intrinsic elastic anisotropy related mainly to the preferred orientation of feldspars formed during igneous crystallization. Observed microcracks are mostly related to the cleavage planes of feldspars and biotite, and thus also demonstrate preferred orientation. Higher preheating temperatures produce larger quantity of longer microcracks. A numerical model shows that these microcracks act against the weak intrinsic elastic anisotropy of WG, and define the elastic anisotropy at low pressures.

58 GEOSCIENCES↗

DOE OSTI2020

The UV fate of anomalous U(1)s and the Swampland

Massive U(1) gauge theories featuring parametrically light vectors are suspected to belong in the Swampland of consistent EFTs that cannot be embedded into a theory of quantum gravity. We study four-dimensional, chiral U(1) gauge theories that appear anomalous over a range of energies up to the scale of anomaly-cancelling massive chiral fermions. We show that such theories must be UV-completed at a finite cutoff below which a radial mode must appear, and cannot be decoupled — a Stückelberg limit does not exist. When the infrared fermion spectrum contains a mixed U(1)-gravitational anomaly, this class of theories provides a toy model of a boundary into the Swampland, for sufficiently small values of the vector mass. In this context, we show that the limit of a parametrically light vector comes at the cost of a quantum gravity scale that lies parametrically below MP1, and our result provides field theoretic evidence for the existence of a Swampland of EFTs that is disconnected from the subset of theories compatible with a gravitational UV-completion. Moreover, when the low energy theory also contains a U(1) 3 anomaly, the Weak Gravity Conjecture scale makes an appearance in the form of a quantum gravity cutoff for values of the gauge coupling above a certain critical size.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Additive manufacturing and applications of nanomaterial-based sensors

Nanoscale materials possess distinct physical and chemical attributes including size-dependent properties, quantum confinement, high surface-to-volume ratio, and superior catalytic activity. These unique qualities enable sensors with high sensitivity, robustness, and fast time response. As the emergence of the Internet of Things (IoT) demands increased production of sensors, it also provides an impetus for concentrated nanomaterial-based sensor research. Meanwhile, additive manufacturing (AM) of nanomaterial-based sensors is critical to bridge the gap between one-off, lab-scale fabrication and cost-effective, industrial-scale production with high reproducibility. By applying the design flexibility and cost savings of AM techniques, a new generation of nanomaterial-based sensing platforms can be integrated with IoT devices in the consumer space. Furthermore, emergent research in human-machine interfaces, food safety, and point-of-care diagnostics will be expedited by the development of sensors that can be printed with irregular form factors. In this Review, the relative strengths and weaknesses of printed sensor systems based on zero-, one-, and two-dimensional nanomaterials are discussed. In addition, sensors enabled by printable soft nanomaterials, heterostructures, and nanocomposites are surveyed due to their synergistic advantages for wearable healthcare monitoring and soft robotics. Lastly, a roadmap for the next decade of research on this topic is provided.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A pair of early- and late-forming galaxy cluster samples: A novel way of studying halo assembly bias assisted by a constrained simulation

The halo assembly bias, a phenomenon referring to dependencies of the large-scale bias of a dark matter halo other than its mass, is a fundamental property of the standard cosmological model. First discovered in 2005 from the Millennium Run simulation, it has been proven very difficult to be detected observationally, with only a few convincing claims of detection so far. The main obstacle lies in finding an accurate proxy of the halo formation time. In this study, by utilizing a constrained simulation that can faithfully reproduce the observed structures larger than 2 Mpc in the local universe, for a sample of 634 massive clusters at z ≤ 0.12, we found their counterpart halos in the simulation and used the mass growth history of the matched halos to estimate the formation time of the observed clusters. This allowed us to construct a pair of early- and late-forming clusters, with a similar mass as measured via weak gravitational lensing, and large-scale biases differing at the ≈3σ level, suggestive of the signature of assembly bias, which is further corroborated by the properties of cluster galaxies, including the brightest cluster galaxy and the spatial distribution and number of member galaxies. Our study paves a way to further detect assembly bias based on cluster samples constructed purely on observed quantities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

A simple improved low temperature correction for the hierarchical equations of motion

The study of open system quantum dynamics has been transformed by the hierarchical equations of motion (HEOM) method, which gives the exact dynamics for a system coupled to a harmonic bath at arbitrary temperature and system–bath coupling strength. However, in its standard form, this method is only consistent with the weak-coupling quantum master equation at all temperatures when many auxiliary density operators are included in the hierarchy, even when low temperature corrections are included. Here, we propose a new low temperature correction scheme for the termination of the hierarchy based on Zwanzig projection, which alleviates this problem and restores consistency with the weak-coupling master equation with a minimal hierarchy. The utility of the new correction scheme is demonstrated on a range of model systems, including the Fenna–Matthews–Olson complex. The new closure is found to improve convergence of the HEOM even beyond the weak-coupling limit and is very straightforward to implement in existing HEOM codes.

Fay, Thomas P. (ORCID:000000030625731X)↗

DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗

DOE OSTI2021

Can you sign a quantum state?

Cryptography with quantum states exhibits a number of surprising and counterintuitive features. In a 2002 work, Barnum et al. argue that these features imply that digital signatures for quantum states are impossible (Barnum et al., FOCS 2002). In this work, we ask: can all forms of signing quantum data, even in a possibly weak sense, be completely ruled out? We give two results which shed significant light on this basic question. First, we prove an impossibility result for digital signatures for quantum data, which extends the result of Barnum et al. Specifically, we show that no nontrivial combination of correctness and security requirements can be fulfilled, beyond what is achievable simply by measuring the quantum message and then signing the outcome. In other words, only classical signature schemes exist. We then show a positive result: a quantum state can be signed with the same security guarantees as classically, provided that it is also encrypted with the public key of the intended recipient. Following classical nomenclature, we call this notion quantum signcryption. Classically, signcryption is only interesting if it provides superior performance to encrypt-then-sign. Quantumly, it is far more interesting: it is the only signing method available. We develop "as-strong-as-classical" security definitions for quantum signcryption and give secure constructions based on post-quantum public-key primitives. Along the way, we show that a natural hybrid method of combining classical and quantum schemes can be used to "upgrade" a secure classical scheme to the fully-quantum setting, in a wide range of cryptographic settings including signcryption, authenticated encryption, and CCA security.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗