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DOE OSTI2025

Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization

This work aims to develop a framework for energy-efficient computing that will enable molecular dynamics (MD) simulations of large-scale phenomena with atomic precision and simultaneously remove computational bottlenecks limiting the speed of MD simulations. We seek to implement such an approach through the development of surrogate models for the interatomic force calculation combined with the use of mixed numerical precision formats. For a model system of neutral atoms (only pairwise interactions), significant force calculation efficiency improvements were achieved, without detrimental effects on atomic structures or average energies, using single precision, by developing a surrogate model (deep neural network), and by quantizing this surrogate model. For a model system of charged atoms, the reciprocal-space calculation of electrostatic interactions was identified as the main bottleneck, and the development of a surrogate model should be pursued to achieve an estimated one-order-of-magnitude additional speedup.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Efficient Quantum Gibbs Samplers with Kubo–Martin–Schwinger Detailed Balance Condition

Lindblad dynamics and other open-system dynamics provide a promising path towards efficient Gibbs sampling on quantum computers. In these proposals, the Lindbladian is obtained via an algorithmic construction akin to designing an artificial thermostat in classical Monte Carlo or molecular dynamics methods, rather than being treated as an approximation to weakly coupled system-bath unitary dynamics. Recently, Chen, Kastoryano, and Gilyén (arXiv:2311.09207) introduced the first efficiently implementable Lindbladian satisfying the Kubo–Martin–Schwinger (KMS) detailed balance condition, which ensures that the Gibbs state is a fixed point of the dynamics and is applicable to non-commuting Hamiltonians. This Gibbs sampler uses a continuously parameterized set of jump operators, and the energy resolution required for implementing each jump operator depends only logarithmically on the precision and the mixing time. In this work, we build upon the structural characterization of KMS detailed balanced Lindbladians by Fagnola and Umanità, and develop a family of efficient quantum Gibbs samplers using a finite set of jump operators (the number can be as few as one), akin to the classical Markov chain-based sampling algorithm. Compared to the existing works, our quantum Gibbs samplers have a comparable quantum simulation cost but with greater design flexibility and a much simpler implementation and error analysis. Moreover, it encompasses the construction of Chen, Kastoryano, and Gilyén as a special instance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Participation in Intensity Frontier Neutrino Physics (closeout report)

The flagship currently-running experiment at Fermilab is the NuMI Off-axis νe Appearance (NOvA) experiment. Together with the (complementary) T2K experiment in Japan, it provides the opportunity for improved measurement precision on neutrino mixing parameters and addresses topics of strong interest: whether neutrino masses follow a normal (NH) or inverted (IH) hierarchy; whether the ν 3 state contains a symmetric mixture of ν µ and ν τ (“maximal mixing,” pointing to a possible new symmetry of nature), or, if not, what is the octant of θ 23 ; and whether neutrino mixing violates CP symmetry. Recent results from both experiments suggest we may be on the verge of important discoveries. Towards the end of the decade, these experiments will be superseded by DUNE in the U.S. and HyperK in Japan.

2x2↗

DOE OSTI2024

Addressing Low-Cost Methane Sensor Calibration Shortcomings with Machine Learning

Quantifying methane emissions is essential for meeting near-term climate goals and is typically carried out using methane concentrations measured downwind of the source. One major source of methane that is important to observe and promptly remediate is fugitive emissions from oil and gas production sites but installing methane sensors at the thousands of sites within a production basin is expensive. In recent years, relatively inexpensive metal oxide sensors have been used to measure methane concentrations at production sites. Current methods used to calibrate metal oxide sensors have been shown to have significant shortcomings, resulting in limited confidence in methane concentrations generated by these sensors. To address this, we investigate using machine learning (ML) to generate a model that converts metal oxide sensor output to methane mixing ratios. To generate test data, two metal oxide sensors, TGS2600 and TGS2611, were collocated with a trace methane analyzer downwind of controlled methane releases. Over the duration of the measurements, the trace gas analyzer’s average methane mixing ratio was 2.40 ppm with a maximum of 147.6 ppm. The average calculated methane mixing ratios for the TGS2600 and TGS2611 using the ML algorithm were 2.42 ppm and 2.40 ppm, with maximum values of 117.5 ppm and 106.3 ppm, respectively. A comparison of histograms generated using the analyzer and metal oxide sensors mixing ratios shows overlap coefficients of 0.95 and 0.94 for the TGS2600 and TGS2611, respectively. Overall, our results showed there was a good agreement between the ML-derived metal oxide sensors’ mixing ratios and those generated using the more accurate trace gas analyzer. This suggests that the response of lower-cost sensors calibrated using ML could be used to generate mixing ratios with precision and accuracy comparable to higher priced trace methane analyzers. This would improve confidence in low-cost sensors’ response, reduce the cost of sensor deployment, and allow for timely and accurate tracking of methane emissions.

03 NATURAL GAS↗

DOE OSTI2024

Simulations, Modeling and Data Analysis of Parity Violating Electron Scattering Experiments

In the Standard Model (SM) of nuclear and particle physics, parity violation is incorporated through the representation of the weak interaction as a chiral gauge interaction. Only the left-handed components of particles and right-handed components of antiparticles participate in weak interactions in the Standard Model. This implies that parity is asymmetric for the weak interaction. Parity violating electron scattering (PVES) experiments are designed to probe the physics parameters related to the SM, with the possibility to discover physics beyond the SM (BSM) by measuring the parity violating asymmetry ¿¿¿ of longitudinally polarized electrons scattered off unpolarized targets with high precision. This dissertation will be focused on two PVES experiments, the next 208Pb Lead Radius Experiment (PREX-II), and the Measurement of a Lepton-Lepton Electroweak Reaction (MOLLER) experiment, as well as in some small sections, the Calcium Radius Experiment (CREX) and P2 experiment which are also PVES experiments). PREX-II and CREX experiments, performed in Hall A at the Thomas Jefferson National Accelerator Facility (Jefferson Lab), measured ¿¿¿ in the elastic scattering of longitudinally polarized electrons from 208Pb and 48Ca targets to provide a precise model independent determination of the neutron skin thickness of 208Pb and 48Ca nuclei, respectively. The MOLLER experiment, proposed to start in 2027 and also to be performed in Hall A at Jefferson Lab, is to measure ¿¿¿ of longitudinally polarized electrons scattered off unpolarized electrons (Møller scattering) to determine the weak charge of electrons ¿¿¿ and the weak mixing angle ¿¿ with high precision. As for the P2 experiment, which will be performed at the upcoming MESA accelerator in Mainz Germany, it is to measure the weak charge of proton ¿¿¿ using ¿¿¿ in the elastic electron-proton scattering of polarized electrons off unpolarized protons. The final results from the PREX-II experiment are presented as ¿¿¿=550±16 (¿¿¿¿)±8 (¿¿¿¿) parts-per-billion (ppb). Combining the PREX-I and PREX-II results, the neutron skin thickness from PREX experiments is determined as ¿¿-¿¿=0.283±0.071 ¿¿ in 208Pb. This thesis lists the software and computational contribution of the author to these PVES experiments, including writing scripts and software to help with the PREX-II/CREX experiments, analyzing data to provide useful information and systematic uncertainty for the PREX-II experiment, modeling and simulations for the MOLLER, and providing an alternative design of an electronic equipment for the P2 experiment.

Chen, Yufan↗

DOE OSTI2024

Simulations, Modeling and Data Analysis of Parity Violating Electron Scattering Experiments

Chen, Yufan↗

DOE OSTI2026

Z α 2 correction to superallowed beta decays in effective field theory and implications for | V u d |

Superallowed ( 0 + → 0 + ) beta decays currently provide the most precise extraction of quark mixing in the Standard Model. Their interpretation as a measurement of | V u d | relies on a reliable first-principles computation of QED radiative corrections expressed as a series in Z α and α . In this work, we provide the first model-independent result for two-loop, O ( Z α 2 ) , long-distance radiative corrections where the nuclei are treated as heavy pointlike particles. We use renormalization group analysis to obtain new results at O ( Z α 3 ) for the coefficient of double logarithms in the ratio of the maximal beta energy to the inverse nuclear size, E m / R - 1 . We use the Kinoshita-Lee-Nauenberg theorem to obtain new results at O ( Z 2 α 3 ) for the coefficient of logarithms in the ratio of maximal beta energy to the electron mass, log ( 2 E m / m ) . We identify a structure-dependent, and, therefore, short-distance, contribution to the traditional Z α 2 correction that should be revisited. We provide the first comprehensive update to the long-distance corrections in almost 40 years and comment on the impact of our findings for extractions of | V u d | . We find that shifts in the long-distance corrections are 2.5 × larger than past estimates of their uncertainty, 1.5 × larger than the statistical uncertainty from the combined fit of superallowed decays, and about 1 / 2 the size of estimated systematic error, which stems dominantly from nuclear structure effects.

Cao, Zehua [Kentucky U.] (ORCID:0009000354256423)↗

DOE OSTI2024

Precision Gas System (PGS) Instrument Handbook

This precision gas system (PGS) makes high-accuracy, high-precision measurements of CO2 mixing ratio (ppmv dry air) in air sampled at 2, 4, 25, and 60 m above the ground.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Measuring the weak mixing angle at SBND

The weak mixing angle provides a sensitive test of the Standard Model. We study SBND's sensitivity to the weak mixing angle using neutrino-electron scattering events. We perform a detailed simulation, paying particular attention to background rejection and estimating the detector response. We find that SBND can provide a reasonable constraint on the weak mixing angle, achieving 8% precision for $10^{21}$ protons on target, assuming an overall flux normalization uncertainty of 10%. This result is superior to those of current neutrino experiments and is relatively competitive with other low-energy measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

The NuMI Flux Prediction at ICARUS

The Deep Underground Neutrino Experiment (DUNE) is a next-generation long-baseline neutrino oscillation experiment seeking to probe fundamental symmetries within the structure of the Pontecorvo-Maki-Nakagawa-Sakata (PMNS) mixing matrix, and perform precision measurements its parameters including the neutrino mass ordering via the sign of $\Delta m^2_{31}$, and the charge-parity violating phase, $\delta_{CP}$. To make these measurements with high precision, DUNE will require external $\nu$-Ar scattering cross section data as a crucial input to the oscillation fit. Imaging Cosmic And Rare Underground Signals (ICARUS) is a 476 t liquid argon neutrino detector located at Fermi National Accelerator Laboratory (FNAL) where it is serving as the far detector for the Short-Baseline Neutrino (SBN) program along the Booster Neutrino Beam (BNB) axis. ICARUS additionally lies 795 m downstream and 100.1 mrad off-axis of the Neutrinos at the Main Injector (NuMI) neutrino beam. From this position, ICARUS is exposed to a large flux of NuMI (anti-)electron and (anti-)muon neutrinos, and poses a unique opportunity to provide high-statistics measurements of quasi-elastic and single pion-production cross sections for four neutrino flavors ($\nu_{\mu}$, $\nu_{e}$, $\bar{\nu}_{\mu}$, $\bar{\nu}_{e}$). This dissertation is centered around accurately characterizing the models and estimating their precision for use in making these measurements. This includes identifying major sources of uncertainty in the models such that they can be properly propagated to the cross section measurements. Specifically, this work focused on the model of the NuMI beamline and its impact on the neutrino fluxes, but also delved into the detector response model and its impact on reconstructed observables in the detector. Significant efforts were made to improve the characterization to enhance precision and thus reduce the level of propagated uncertainty. In particular, the NuMI flux was determined to be composed of 57% $\nu_{\mu}$, 38% $\bar{\nu}_{\mu}$, 3% $\nu_{e}$, and 2% $\bar{\nu}_{e}$ while the horns are operating in the positive-particle focusing configuration. The total uncertainty on the $\nu_{\mu} + \bar{\nu}_{\mu}$ ($\nu_{e} + \bar{\nu}_{e}$) flux while operating in the forward horn operating mode was determined to be 10.84% (9.04%). Compared to the on-axis flux, mesons that eventually decay to neutrinos more frequently reinteract within the NuMI structure, resulting in elevated uncertainty as these processes are not well-constrained by existing hadron interaction cross section measurements. Covariance matrices were calculated to propagate the flux uncertainty characterization to NuMI analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Precision electroweak tensions and a dark photon

We examine how different assumptions about the hadronic vacuum polarization, the W boson mass, and the forward-backward asymmetry in b-quarks at the Z pole can impact the precision electroweak fit. We study the implications for a kinetically mixed dark photon, addressing the complementarity of precision bounds and direct searches, particularly in the case where the dark photon can decay into the dark sector, and we consider implications for future Large Hadron Collider searches. We comment on cases where the precision effects of the dark photon may not be well-described by the oblique parameters.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Measurement of the weak mixing angle at 13 TeV with the CMS detector

This document summarizes work in experimental high-energy physics completed as part of the author’s doctoral studies. The central piece of this thesis is the precision measurement of the effective weak mixing angle at the CMS detector. The effective weak mixing angle is a key parameter in the standard model of particle physics and is sensitive to radiative corrections from beyond standard model physics. The measurement is made by using the forward backwards asymmetry of Drell-Yan dilepton pairs. The data is from proton proton collisions at √s =13 TeV collected in Run 2 of the LHC from 2016-2018. The measurement uses dimuon and dielectron pairs and includes a special class of forward electrons developed for this measurement that do not rely on the tracking subdetector. Using the CT18Z parton distribution function set the weak mixing angle was determined to be [equation did not render] The largest contribution to the uncertainty comes from the parton distribution functions.

Taus, Rhys [Rochester U.]↗

DOE OSTI2025

Semi-inclusive direct photon + jet and 𝜋 0 + jet correlations measured in 𝑝 + 𝑝 and central Au + Au collisions at $\sqrt{s_{NN}}$ = 200GeV

The STAR experiment at RHIC reports new measurements of jet quenching based on the semi- inclusive distribution of charged-particle jets recoiling from direct photon (γ dir ) and neutral pion (π 0 ) triggers in pp and central Au + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV, for triggers in the range 9 < $E$$^{trig}_{T}$ < 20 GeV. The datasets have integrated luminosities of 3.9nb −1 for Au + Au and 23pb −1 for 𝑝𝑝 collisions. Jets are reconstructed using the anti-𝑘 𝑇 algorithm with resolution parameters 𝑅 = 0.2 and 0.5. The large uncorrelated jet background in central Au + Au collisions is corrected using a mixed-event approach, which enables precise charged-particle jet measurements at low transverse momentum 𝑝$^{ch}_{𝑇,jet}$ and large 𝑅. Recoil-jet distributions are reported in the range 𝑝$^{ch}_{𝑇,jet}$ < 25 GeV/𝑐. Comparison of the distributions measured in 𝑝𝑝 and Au + Au collisions reveals strong medium-induced jet yield suppression for 𝑅 = 0.2 with markedly less suppression for 𝑅 = 0.5. Comparison is also made to theoretical models incorporating jet quenching. Furthermore, these data provide new insight into the mechanisms underlying jet quenching and the angular dependence of medium-induced jet-energy transport and provide new constraints on modeling such effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

First on-line commissioning experiments at the St. Benedict facility

Nuclear beta decays provide an excellent probe of fundamental symmetries due to their mediation by the weak interaction. In particular, precise measurements of these decays provide constraints on the unitarity of the Cabbibo-Kobayashi-Maskawa (CKM) quark-mixing matrix. While superallowed pure Fermi decays currently set the most precise limits, the alternative suite of superallowed mixed mirror decays has been ill-studied. These nuclei can provide an important consistency check of calculation and measurement methods employed for the pure Fermi decays, more critically needed now in the wake of a 2.4σ deviation from unitarity of the CKM matrix. In order to remedy the gap in data for mirror decays, the Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap (St. Benedict) facility is being commissioned at the University of Notre Dame’s Nuclear Science Laboratory (NSL). In this paper, we present first results of the commissioning of the St. Benedict facility on-line at the TwinSol radioactive beam facility. The results of initial commissioning experiments involving the St. Benedict gas catcher, RF carpet, RFQ ion guide and RFQ cooler-buncher will be presented.

beta decay↗

DOE OSTI2025

Bootstrapping the 3d Ising stress tensor

We compute observables of the critical 3d Ising model to high precision by applying the numerical conformal bootstrap to mixed correlators of the leading scalar operators σ and ϵ, and the stress tensor T μν . We obtain new precise determinations of scaling dimensions (∆ σ , ∆ ϵ ) = (0.518148806(24), 1.41262528(29)) as well as OPE coefficients involving σ, ϵ, and T μν . We also describe several improvements made along the way to algorithms and software tools for the numerical bootstrap.

Conformal and W Symmetry↗

DOE OSTI2025

The electroweak precision constraints of the 2HDM+S

The 2HDM+S is the singlet extension of the Two-Higgs-Doublets Model (2HDM). The singlet field and its mixing with the 2HDM Higgs sector lead to new contributions to the electroweak precision observables, in particular, the oblique parameters. In this paper, we performed a systematic study of the impacts of each mixing angle to the oblique parameters. We adopted the mixing angles and physical Higgs masses as our parameters, which allows a mapping when specific symmetry structure of the Higgs potential and various theoretical considerations are taken into account. We identify five benchmark cases, where at most one mixing angle is nonzero and analyze the 95\% C.L. allowed parameter space by the oblique parameters. In the alignment limit of the 2HDM, we find that other than the usual mass relations of $m_H\sim m_{H^\pm}$ or $m_A\sim m_{H^\pm}$, electroweak precision measurements also impose an upper limit on the neutral Higgs masses. In the cases with nonzero singlet mixing with the 2HDM Higgses $H$ or $A$, we find approximate mass relations of $c^2_{\alpha_{HS}} m_{H} + s^2_{\alpha_{HS}}m_{h_S} = m_{H^\pm}$ or $c^2_{\alpha_{AS}} m_{A} + s^2_{\alpha_{AS}}m_{A_S} = m_{H^\pm}$. Those relations are universal to the 2HDM+S models, with or without further symmetry assumption. We also study the non-alignment limit of the 2HDM+S, which typically has tighter constraints on the masses and mixing angles. At the end, we examine the complementarity between the electroweak precision analyses and the Higgs coupling precision measurements.

2HDM↗

DOE OSTI2025

Steady-state mixing state of black carbon aerosols from a particle-resolved model

Abstract. Black carbon (BC) exerts a notable warming effect due to its strong light absorption, largely influenced by its “mixing state”. However, due to computational constraints, the mixing state is challenging to accurately represent in large-scale models. In this study, we employ a particle-resolved model to simulate the evolution of BC mixing state based on field observation. Our result shows that aerosol compositions, coating thickness (CT) distribution, and optical properties of BC aerosols all exhibit a tendency toward a steady state with a characteristic timescale of less than 1 d, considerably shorter than the BC atmospheric lifetime. The rapid attainment of a steady state suggests that it is reasonable to disregard this pre-steady-state period and instead concentrate on the average properties of BC across extensive spatial and temporal scales. The distribution of CT follows an exponential linear distribution and can be characterized by a single slope parameter k. This distribution is independent of the BC core's distribution. In the model simulation, the mean CT, equivalent to the 1/k, is 62 nm, which is consistent with the statistical results indicating a mean CT of 63 nm. Utilizing the slope parameter k, which effectively characterizes the CT distribution under the steady-state simplifying assumption, the BC absorption enhancement closely corresponds to the results obtained via the particle-resolved method. This study simplifies the BC mixing state description and yields a precise evaluation of the BC optical properties, which has the potential utility for modeling efforts in the refinement of the assessment of BC's radiative effects.

Zhang, Zhouyang↗

DOE OSTI2025

Exploring capabilities of Micro-Fabricated 3D-printed capsules for studying effects of material mix on thermonuclear burn

The introduction of a high-precision, 3D-printing method, known as two-photon polymerization (2PP), has created a new means of producing novel targets to study inertial confinement fusion (ICF). Here, this work aims to explore if 2PP fabricated capsules can meet ICF requirements such as size, uniformity, deuteration degree, and ability to maintain gas fill. Two types of capsules with 3D-printed lattices were evaluated on the Omega-60 Laser Facility: (1) carbon-deuterium-oxygen (CDO) lattice with a H 2 gas fill and (2) carbon-hydrogen-oxygen (CHO) lattice with a D 2 gas fill. Experimental results and numerical simulations, which assumed complete mixing of capsule materials, reasonably agreed for both target types. A further study into the effects of capsule preheat or 2PP geometry on material mix is underway. Our work demonstrates that the unique capabilities of customizable, 3D-printed capsules present promising opportunities for further investigation into more sophisticated mix and burn experiments in ICF.

2PP↗