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DOE OSTI2024

Divergent urban land trajectories under alternative population projections within the Shared Socioeconomic Pathways

Population change is a main driver behind global environmental change, including urban land expansion. In future scenario modeling, assumptions regarding how populations will change locally, despite identical global constraints of Shared Socioeconomic Pathways (SSPs), can have dramatic effects on subsequent regional urbanization. Using a spatial modeling experiment at high resolution (1 km), this study compared how two alternative US population projections, varying in the spatially explicit nature of demographic patterns and migration, affect urban land dynamics simulated by the Spatially Explicit, Long-term, Empirical City development (SELECT) model for SSP2, SSP3, and SSP5. The population projections included: (1) newer downscaled state-specific population (SP) projections inclusive of updated international and domestic migration estimates, and (2) prevailing downscaled national-level projections (NP) agnostic to localized demographic processes. Our work shows that alternative population inputs, even those under the same SSP, can lead to dramatic and complex differences in urban land outcomes. Under the SP projection, urbanization displays more of an extensification pattern compared to the NP projection. This suggests that recent demographic information supports more extreme urban extensification and land pressures on existing rural areas in the US than previously anticipated. Urban land outcomes to population inputs were spatially variable where areas in close spatial proximity showed divergent patterns, reflective of the spatially complex urbanization processes that can be accommodated in SELECT. Although different population projections and assumptions led to divergent outcomes, urban land development is not a linear product of population change but the result of complex relationships between population, dynamic urbanization processes, stages of urban development maturity, and feedback mechanisms. These findings highlight the importance of accounting for spatial variations in the population projections, but also urbanization process to accurately project long-term urban land patterns.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Noise dynamics of quantum annealers: estimating the effective noise using idle qubits

Quantum annealing is a type of analog computation that aims to use quantum mechanical fluctuations in search of optimal solutions of QUBO (quadratic unconstrained binary optimization) or, equivalently, Ising problems. Since NP-hard problems can in general be mapped to Ising and QUBO formulations, the quantum annealing paradigm has the potential to help solve various NP-hard problems. Current quantum annealers, such as those manufactured by D-Wave Systems, Inc. have various practical limitations including the size (number of qubits) of the problem that can be solved, the qubit connectivity, and error due to the environment or system calibration, which can reduce the quality of the solutions. Typically, for an arbitrary problem instance, the corresponding QUBO (or Ising) structure will not natively embed onto the available qubit architecture on the quantum chip. Thus, in these cases, a minor embedding of the problem structure onto the device is necessary. However, minor embeddings on these devices do not always make use of the full sparse chip hardware graph, and a large portion of the available qubits stay unused during quantum annealing. In this work, we embed a disjoint random QUBO on the unused parts of the chip alongside the QUBO to be solved, which acts as an indicator of the solution quality of the device over time. Using experiments on three different D-Wave quantum annealers, we demonstrate that (i) long term trends in solution quality exist on the D-Wave device, and (ii) the unused qubits can be used to measure the current level of noise of the quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

The Promise of Emergent Nanobiotechnologies for In Vivo Applications and Implications for Safety and Security

Nanotechnology, the multi-disciplinary field based on the exploitation of the unique physicochemical properties of nanoparticles (NPs) and nanoscale materials, has opened a new realm of possibilities for biological research and biomedical applications. The development and deployment of mRNA-NP vaccines for COVID-19, for example, may revolutionize vaccines and therapeutics. However, regulatory and ethical frameworks that protect the health and safety of the global community and environment are lagging, particularly for nanotechnology geared towards biological applications (i.e., bio-nanotechnology). Considering this, the following review, while not comprehensive, attempts to illustrate the breadth and promise of bionanotechnology developments, and how they may present future safety and security challenges. Specifically, we address current advancements to streamline the development of engineered NPs for in vivo applications and provide discussion on nano-bio interactions, NP in vivo delivery, nano-enhancement of human performance, nanomedicine, and the impacts of NPs on human health and the environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Topologically protected Grover's oracle for the partition problem

The number partitioning problem (NPP) is one of the NP-complete (nondeterministic polynomial-time complete) computational problems. Its definite exact solution generally requires a check of all $N$ solution candidates, which is exponentially large. Here we describe a path to the fast solution of this problem in $\sqrt{N}$ quasi-adiabatic quantum annealing steps. We argue that the errors due to the finite duration of the quantum annealing can be suppressed if the annealing time scales with $N$ only logarithmically. Moreover, our adiabatic oracle is topologically protected, in the sense that it is robust against small uncertainty and slow time dependence of the physical parameters or the choice of the annealing protocol. In conclusion, we also argue that our approach can solve many other famous NP-complete computational problems in $\sqrt{N}$ steps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Covariant spectator theory of n p scattering: Deuteron form factors

The deuteron form factors are calculated using two model wave functions obtained from the 2007 CST high precision fits to $np$ scattering data. Included in the calculation are a new class of isoscalar $np$ interaction currents which are automatically generated by the nuclear force model used in these fits. If the nuclear model WJC2 is used, a precision fit ($\chi^2$/datum $\eqsim1$) to the Sick Global Analysis (GA) of all $ed$ elastic scattering data can be obtained by adjusting the unknown off-shell nucleon form factors $F_3(Q^2)$ (discussed before) and $F_4(Q^2)$ (introduced in this paper), and predicting the high $Q^2$ behavior of the neutron charge form factor $G_{En}(Q^2)$ well beyond the region where it has been measured directly. Relativistic corrections, isoscalar interaction currents, and off-shell effects are defined, discussed, and their size displayed. A rationale for extending $ed$ elastic scattering measurements to higher $Q^2$ is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Neutron-proton pairing correction in the extended isovector and isoscalar pairing model

An extended O ST (8) model with multi j-orbits is constructed based on the angular momentum decomposition with “pseudo”-spin S for valence nucleons in a j-orbit. It is shown that the isovector S = 0 and T=1 pairs are exactly the J=0 and T=1 pairs in a given j-orbit, while the isoscalar S = 1 pairs are linear combinations of J=odd pairs, with which the pairing Hamiltonian can be used to estimate isovector and isoscalar pairing interactions. As an example of the model application, some low-lying J = 0 + level energies of even-even and odd-odd A=18 – 28 nuclei up to the half-filling in the ds-shell above the 16 O core are fit by the model and compared with the fitting results of the same Hamiltonian in the O LST (8) form. It has been verified from the fitting of both the models that the isoscalar pairing interaction can be neglected in the lower energy part of the spectra of these ds-shell nuclei as far as binding energies and a few J=0 + excited levels of these nuclei are concerned. With the mean-field plus isovector pairing interaction only, neutron-neutron, proton-proton, and neutron-proton pairing contributions at the ground or the lowest J=0 + state of these nuclei are estimated. It is shown that the isovector np-pairing contribution to the binding in the odd-odd N=Z nuclei is systematically larger than that in the even-even nuclei. Furthermore, the isoscalar np-pair content at the lowest J=0+ state of these nuclei is also estimated. In both the O ST (8) and O LST (8) models, it is clearly shown that the isoscalar-pair content in the lowest J=0 + state of the N=Z and N=Z±2 nuclei increases with increasing of the valence nucleons, especially in those even-even nuclei, which indicates the isoscalar pairing correlation to be of importance at low-lying states of N=Z and N=Z±2 nuclei, especially in those even-even nuclei with more valence nucleons up to the half-filling, even though the isoscalar pairing interaction is negligible.

20 ≤ A ≤ 38↗

DOE OSTI2021

Two- and three-nucleon contact interactions and ground-state energies of light- and medium-mass nuclei

Classes of two-nucleon (2N) contact interactions are developed in configuration space at leading order (LO), next-to-leading order (NLO), and next-to-next-to-next-to-leading order (N3LO) by fitting the experimental singlet np scattering length and deuteron binding energy at LO, and np and pp scattering data in the laboratory-energy ranges 0–15 MeV at NLO and 0–25 MeV at N3LO. These interactions are regularized by including two Gaussian cutoffs, one for T = 0 and the other for T = 1 channels. The cutoffs are taken to vary in the ranges R 0 = (1.5 –2.3) fm and R 1 = (1.5 –3.0) fm. The 780 (1100) data points up to 15 (25) MeV energy, primarily differential cross sections, are fitted by the NLO (N3LO) models with a χ 2 / datum about 1.7 or less (well below 1.5), when harder cutoff values are adopted. As a first application, we report results for the binding energies of nuclei with mass numbers A = 3 –6 and 16 obtained with selected LO and NLO 2N models both by themselves as well as in combination with a LO three-nucleon (3N) contact interaction. The latter is characterized by a single low-energy constant that is fixed to reproduce the experimental 3 H binding energy. The inclusion of the 3N interaction largely removes the sensitivity to cutoff variations in the few-nucleon systems and leads to predictions for the 3 He and 4 He binding energies that cluster around 7.8 and 30 MeV, respectively. However, in 16 O this cutoff sensitivity remains rather strong. Finally, predictions at LO only are also reported for medium-mass nuclei with A = 40 , 48, and 90.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Free spectator nucleons in ultracentral relativistic heavy-ion collisions as a probe of neutron skin

Besides the yield ratio of free spectator neutrons produced in ultracentral 96 Zr + 96 Zr to 96 Ru + 96 Ru collisions, we propose that the yield ratio N n /N p of free spectator neutrons to protons in a single collision system at the BNL Relativistic Heavy Ion Collider or the CERN Large Hadron Collider can be a more sensitive probe of the neutron-skin thickness Δrnp and the slope parameter L of the symmetry energy. Here, the idea is demonstrated based on the proton and neutron density distributions of colliding nuclei obtained from Skyrme-Hartree-Fock-Bogolyubov calculations, and on a Glauber model that provides information of spectator matter. The final spectator particles are produced from direct emission, clusterization by a minimum spanning tree algorithm or a Wigner function approach, and deexcitation of heavy clusters by gemini. A larger Δr np associated with a larger L value increases the isospin asymmetry of spectator matter and thus leads to a larger N n /N p , especially in ultracentral collisions where the multiplicity of free nucleons are free from the uncertainties of cluster formation and deexcitation. We have further shown that the double ratio of N n /N p in isobaric collision systems or in collisions by isotopes helps to cancel the detecting efficiency for protons. Effects from nuclear deformation and electromagnetic excitation are studied, and they are found to be subdominant compared to the expected sensitivity to Δr np .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Learning new physics from data: A symmetrized approach

Thousands of person years have been invested in searches for new physics (NP), the majority of them motivated by theoretical considerations. Yet, no evidence of beyond the Standard Model physics has been found. This suggests that model-agnostic searches might be an important key to explore NP, and help discover unexpected phenomena which can inspire future theoretical developments. A possible strategy for such searches is identifying asymmetries between data samples that are expected to be symmetric within the Standard Model. We propose exploiting neural networks (NNs) to quickly fit and statistically test the differences between two samples. Our method is based on an earlier work, originally designed for inferring the deviations of an observed dataset from that of a much larger reference dataset. We present a symmetric formalism, generalizing the original one, avoiding fine-tuning of the NN parameters and any constraints on the relative sizes of the samples. Our formalism could be used to detect small symmetry violations, extending the discovery potential of current and future particle physics experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Structural and thermodynamic characterization of CuZr metallic glass nanoparticles: Insights from atomistic simulations

Metallic crystalline nanoparticles (NPs) have been shown to display intriguing size-dependent properties. However, the properties of metallic glass (MG) NPs remain largely unexplored. Here, using molecular dynamics simulations, we produce Cu 64 Zr 36 MG NPs ranging in size from 1 to 20 nm by cooling molten systems at a relatively slow rate of 10 9 K/s. Results indicate that NPs are coated with a Cu-rich layer with a thickness that increases with NP size. We employ various simulated rates of heating, from 10 11 to 10 13 K/s, to determine the melting points of these NPs. The results show a significant decrease in the solidus temperature for NPs smaller than 10 nm. Furthermore, as NP size decreases, the fraction of Cu full icosahedra within the NPs increases, suggesting that smaller NPs are stronger and harder. These findings provide insights for designing heterogeneous metallic nanoglass materials that leverage the size-dependent properties of MG NPs.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quantum Complexity of the Kronecker Coefficients

Whether or not the Kronecker coefficients of the symmetric group count some set of combinatorial objects is a longstanding open question. In this work we show that a given Kronecker coefficient is proportional to the rank of a projector that can be measured efficiently using a quantum computer. In other words a Kronecker coefficient counts the dimension of the vector space spanned by the accepting witnesses of a QMA verifier, where QMA is the quantum analogue of NP . This implies that approximating the Kronecker coefficients to within a given relative error is not harder than a certain natural class of problems that captures the complexity of estimating thermal properties of quantum many-body systems. A second consequence is that deciding positivity of Kronecker coefficients is contained in QMA , complementing a recent NP -hardness result of Ikenmeyer, Mulmuley, and Walter. We obtain similar results for the related problem of approximating row sums of the character table of the symmetric group. Finally, we discuss an efficient quantum algorithm that approximates normalized Kronecker coefficients to inverse-polynomial additive error. Published by the American Physical Society 2024

Physics↗

DOE OSTI2026

Two-population Rouse models for polymer segmental dynamics in nanocomposites

Segmental dynamics of polymer chains in a model nanocomposite of poly(ethylene oxide) and silica nanoparticles (NPs) was investigated using quasielastic neutron scattering. The dynamics can be accurately described with the Rouse model. The bulklike polymer far from the NP surface behaves as the neat polymer. However, the slower polymer in the interface close to the NP surface is described either with a second Rouse population with different relaxation time or using the suppressed Rouse model. These simple two-population models accurately reproduce the experimental data, with the suppressed Rouse model describing topological constraints, on average, every 12 beads with an interfacial thickness up to 13.5 beads, and the effect of the interface extending to a layer of thickness comparable to the end-to-end distance of the polymer. This modeling provides an explanation for the observed reinforcement in PNC even at low loadings, consistent with current understanding of the relevance of the interphase.

Composite materials↗

DOE OSTI2024

Nitrogen availability and summer drought, but not N:P imbalance, drive carbon use efficiency of a Mediterranean tree-grass ecosystem

All ecosystems contain both sources and sinks for atmospheric carbon (C). A change in their balance of net and gross ecosystem carbon uptake, ecosystem-scale carbon use efficiency (CUE ECO ), is a change in their ability to buffer climate change. However, anthropogenic nitrogen (N) deposition is increasing N availability, potentially shifting terrestrial ecosystem stoichiometry towards phosphorus (P) limitation. Depending on how gross primary production (GPP, plants alone) and ecosystem respiration (R ECO , plants and heterotrophs) are limited by N, P or associated changes in other biogeochemical cycles, CUE ECO may change. Seasonally, CUE ECO also varies as the multiple processes that control GPP and respiration and their limitations shift in time. We worked in a Mediterranean tree-grass ecosystem (locally called ‘dehesa’) characterized by mild, wet winters and summer droughts. We examined CUE ECO from eddy covariance fluxes over 6 years under control, +N and + NP fertilized treatments on three timescales: annual, seasonal (determined by vegetation phenological phases) and 14-day aggregations. Finer aggregation allowed consideration of responses to specific patterns in vegetation activity and meteorological conditions. We predicted that CUE ECO should be increased by wetter conditions, and successively by N and NP fertilization. Milder and wetter years with proportionally longer growing seasons increased CUE ECO , as did N fertilization, regardless of whether P was added. Using a generalized additive model, whole ecosystem phenological status and water deficit indicators, which both varied with treatment, were the main determinants of 14-day differences in CUE ECO . The direction of water effects depended on the timescale considered and occurred alongside treatment-dependent water depletion. Overall, future regional trends of longer dry summers may push these systems towards lower CUE ECO .

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Cocrystals combining order and correlated disorder via colloidal crystal engineering with DNA

Colloidal cocrystallization enables the formation of multicomponent materials with unique physicochemical properties, yet the role of nanoparticle (NP) shape and specific ligand interactions to cocrystallize anisotropic and isotropic NPs, with order and correlated disorder, remains underexplored. Here, geometry-inspired strategies along with programmable DNA interactions are combined to achieve structural control of colloidal cocrystal assemblies. Coassembling polyhedral and spherical NPs with complementary DNA yields two classes of cocrystals: one where both components order, and another where polyhedral NPs form a periodic lattice, while spherical NPs remain disordered but spatially correlated with polyhedral edges and corners. The size ratio of the building blocks can be used to control the ordering of spherical NPs—smaller octahedral-to-sphere size ratios favor fully ordered cocrystals. Molecular dynamics simulations further elucidate the role of NP shapes and dimensions in the structural outcome of the cocrystal. This work provides a framework for deliberately targeting and accessing crystals with exotic multicomponent structures.

Li, Yuanwei [Northwestern Univ., Evanston, IL (Uni↗

DOE OSTI2023

Modes and Mechanisms of Pacific Decadal-Scale Variability

The modes of Pacific decadal-scale variability (PDV), traditionally defined as statistical patterns of variance, reflect to first order the ocean's integration (i.e., reddening) of atmospheric forcing that arises from both a shift and a change in strength of the climatological (time-mean) atmospheric circulation. While these patterns concisely describe PDV, they do not distinguish among the key dynamical processes driving the evolution of PDV anomalies, including atmospheric and ocean teleconnections and coupled feedbacks with similar spatial structures that operate on different timescales. In this review, we synthesize past analysis using an empirical dynamical model constructed from monthly ocean surface anomalies drawn from several reanalysis products, showing that the PDV modes of variance result from two fundamental low-frequency dynamical eigenmodes: the North Pacific–central Pacific (NP-CP) and Kuroshio–Oyashio Extension (KOE) modes. Both eigenmodes highlight how two-way tropical–extratropical teleconnection dynamics are the primary mechanisms energizing and synchronizing the basin-scale footprint of PDV. While the NP-CP mode captures interannual- to decadal-scale variability, the KOE mode is linked to the basin-scale expression of PDV on decadal to multidecadal timescales, including contributions from the South Pacific.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Neck Muscle Coactivation Response to Varied Levels of Mental Workload During Simulated Flight Tasks

Objective To evaluate neck muscle coactivation across different levels of mental workload during simulated flight tasks. Background Neck pain (NP) is highly prevalent among military aviators. Given the complex nature within the flight environment, mental workload may be a risk factor for NP. This may induce higher levels of neck muscle coactivity, which over time may accelerate fatigue, increase neck discomfort, and affect flight task performance. Method Three counterbalanced mental workload conditions represented by simulated flight tasks modulated by interstimulus frequency and complexity were investigated using the Modifiable Multitasking Environment (ModME). The primary measure was a neck coactivation index to describe the neuromuscular effort of the neck muscles as a system. Additional measures included perceived workload (NASA TLX), subjective discomfort, and task performance. Participants ( n = 60; 30M, 30F) performed three test conditions over 1 hr each while seated in a simulated seating environment. Results Neck coactivation indices (CoA) and subjective neck discomfort corresponded with increasing level of mental workload. Average CoAs for low, medium, and high workloads were: .0278(SD = .0232), .0286(SD = .0231), and .0295(SD = .0228), respectively. NASA TLX mental, temporal, effort, and overall scores also increased with the level of mental workload assigned. For ModME task performance, the overall performance score, monitoring accuracy, and resource management accuracy decreased while reaction times increased with the increasing level of mental workload. Communication accuracy was lowest with the low mental workload but had higher reaction times relative to increasing workload. Conclusion Mental workload affects neck muscle coactivation during combinations of simulated flight tasks within a simulated helicopter seating environment. Application The results of this study provide insights into the physical response to mental workload. With increasing multisensory modalities within the work environment, these insights may assist the consideration of physical effects from cognitive factors.

Behavioral Sciences↗

DOE OSTI2020

Effects of soil particles and convective transport on dispersion and aggregation of nanoplastics via small-angle neutron scattering (SANS) and ultra SANS (USANS)

Terrestrial nanoplastics (NPs) pose a serious threat to agricultural food production systems due to the potential harm of soil-born micro- and macroorganisms that promote soil fertility and ability of NPs to adsorb onto and penetrate into vegetables and other crops. Very little is known about the dispersion, fate and transport of NPs in soils. This is because of the challenges of analyzing terrestrial NPs by conventional microscopic techniques due to the low concentrations of NPs and absence of optical transparency in these systems. Herein, we investigate the potential utility of small-angle neutron scattering (SANS) and Ultra SANS (USANS) to probe the agglomeration behavior of NPs prepared from polybutyrate adipate terephthalate, a prominent biodegradable plastic used in agricultural mulching, in the presence of vermiculite, an artificial soil. SANS with the contrast matching technique was used to study the aggregation of NPs co-dispersed with vermiculite in aqueous media. We determined the contrast match point for vermiculite was 66% D 2 O / 33% H 2 O. At this condition, the signal for vermiculite was ~50–100%-fold lower that obtained using neat H 2 O or D 2 O as solvent. According to SANS and USANS, smaller-sized NPs (50 nm) remained dispersed in water and did not undergo size reduction or self-agglomeration, nor formed agglomerates with vermiculite. Larger-sized NPs (300–1000 nm) formed self-agglomerates and agglomerates with vermiculite, demonstrating their significant adhesion with soil. However, employment of convective transport (simulated by ex situ stirring of the slurries prior to SANS and USANS analyses) reduced the self-agglomeration, demonstrating weak NP-NP interactions. Convective transport also led to size reduction of the larger-sized NPs. Therefore, this study demonstrates the potential utility of SANS and USANS with contrast matching technique for investigating behavior of terrestrial NPs in complex soil systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Interactive effects of salinity, redox, and colloids on greenhouse gas production and carbon mobility in coastal wetland soils

Coastal wetlands, including freshwater systems near large lakes, rapidly bury carbon, but less is known about how they transport carbon either to marine and lake environments or to the atmosphere as greenhouse gases (GHGs) such as carbon dioxide and methane. This study examines how GHG production and organic matter (OM) mobility in coastal wetland soils vary with the availability of oxygen and other terminal electron acceptors. We also evaluated how OM and redox-sensitive species varied across different size fractions: particulates (0.45–1μm), fine colloids (0.1–0.45μm), and nano particulates plus truly soluble (<0.1μm; NP+S) during 21-day aerobic and anaerobic slurry incubations. Soils were collected from the center of a freshwater coastal wetland (FW-C) in Lake Erie, the upland-wetland edge of the same wetland (FW-E), and the center of a saline coastal wetland (SW-C) in the Pacific Northwest, USA. Anaerobic methane production for FW-E soils were 47 and 27,537 times greater than FW-C and SW-C soils, respectively. High Fe 2+ and dissolved sulfate concentrations in FW-C and SW-C soils suggest that iron and/or sulfate reduction inhibited methanogenesis. Aerobic CO 2 production was highest for both freshwater soils, which had a higher proportion of OM in the NP+S fraction (64±28% and 70±10% for FW-C and FW-E, respectively) and organic C:N ratios reflective of microbial detritus (5.3±5.3 and 5.3±7.0 for FW-E and FW-C, respectively) compared to SW-C, which had a higher fraction of particulate (58±9%) and fine colloidal (19±7%) OM and organic C:N ratios reflective of vegetation detritus (11.4 ± 1.7). The variability in GHG production and shifts in OM size fractionation and composition observed across freshwater and saline soils collected within individual and across different sites reinforce the high spatial variability in the processes controlling OM stability, mobility, and bioavailability in coastal wetland soils.

54 ENVIRONMENTAL SCIENCES↗