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DOE OSTI2025

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

Artificial Intelligence↗

DOE OSTI2015

Linkages of Remote Sea Surface Temperatures and Atlantic Tropical Cyclone Activity Mediated by the African Monsoon

Warm sea surface temperatures (SSTs) in North Atlantic and Mediterranean (NAMED) can influence tropical cyclone (TC) activity in the tropical East Atlantic by modulating summer convection over western Africa. Analysis of 30 years of observations show that the NAMED SST is linked to a strengthening of the Saharan heat low and enhancement of moisture and moist static energy in the lower atmosphere over West Africa, which favors a northward displacement of the monsoonal front. These processes also lead to a northward shift of the African easterly jet that introduces an anomalous positive vorticity from western Africa to the main development region (50W–20E; 10N–20N) of Atlantic TC. By modulating multiple processes associated with the African monsoon, this study demonstrates that warm NAMED SST explains 8% of interannual variability of Atlantic TC frequency. Thus NAME SST may provide useful predictability for Atlantic TC activity on seasonal-to-interannual time scale.

African↗

DOE OSTI2016

On the variability of the Priestley‐Taylor coefficient over water bodies

Abstract Deviations in the Priestley‐Taylor (PT) coefficient α PT from its accepted 1.26 value are analyzed over large lakes, reservoirs, and wetlands where stomatal or soil controls are minimal or absent. The data sets feature wide variations in water body sizes and climatic conditions. Neither surface temperature nor sensible heat flux variations alone, which proved successful in characterizing α PT variations over some crops, explain measured deviations in α PT over water. It is shown that the relative transport efficiency of turbulent heat and water vapor is key to explaining variations in α PT over water surfaces, thereby offering a new perspective over the concept of minimal advection or entrainment introduced by PT. Methods that allow the determination of α PT based on low‐frequency sampling (i.e., 0.1 Hz) are then developed and tested, which are usable with standard meteorological sensors that filter some but not all turbulent fluctuations. Using approximations to the Gram determinant inequality, the relative transport efficiency is derived as a function of the correlation coefficient between temperature and water vapor concentration fluctuations ( R Tq ). The proposed approach reasonably explains the measured deviations from the conventional α PT = 1.26 value even when R Tq is determined from air temperature and water vapor concentration time series that are Gaussian‐filtered and subsampled to a cutoff frequency of 0.1 Hz. Because over water bodies, R Tq deviations from unity are often associated with advection and/or entrainment, linkages between α PT and R Tq offer both a diagnostic approach to assess their significance and a prognostic approach to correct the 1.26 value when using routine meteorological measurements of temperature and humidity.

Assouline, Shmuel↗

DOE OSTI2017

The role of convection in the buildup of the ring current pressure during the 17 March 2013 storm

We report on 17 March 2013, the Van Allen Probes measured the H + and O + fluxes of the ring current during a large geomagnetic storm. Detailed examination of the pressure buildup during the storm shows large differences in the pressure measured by the two spacecraft, with measurements separated by only an hour, and large differences in the pressure measured at different local times. In addition, while the H + and O + pressure contributions are about equal during the main phase in the near-Earth plasma sheet outside L = 5.5, the O + pressure dominates at lower L values. We test whether adiabatic convective transport from the near-Earth plasma sheet (L > 5.5) to the inner magnetosphere can explain these observations by comparing the observed inner magnetospheric distributions with the source distribution at constant magnetic moment, mu. We find that adiabatic convection can account for the enhanced pressure observed during the storm. Using a Weimer 1996 electric field we model the drift trajectories to show that the key features can be explained by variation in the near-Earth plasma sheet population and particle access that changes with energy and L shell. Finally, we show that the dominance of O + at low L shells is due partly to a near-Earth plasma sheet that is preferentially enhanced in O + at lower energies (5–10 keV) and partly due to the time dependence in the source combined with longer drift times to low L shells. Lastly, no source of O + inside L = 5.5 is required to explain the observations at low L shells.

58 GEOSCIENCES↗

DOE OSTI2025

Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?

Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. Although much evidence has suggested that ionic species must accumulate at the interface, an alternative perspective attributes the negative charge on the oil droplet to charge transfer of electron density from water to oil molecules. Although the charge transfer mechanism is consistent with the correct sign of oil charge, it is just as important to provide good estimates of the charge magnitude to explain emulsion stability and electrophoresis experiments. Here, we show using energy decomposition analysis that the amount of net flow of charge from water to oil is negligibly small due to nearly equal forward and backward charge transfer through weak oil-water interactions, such that oil droplets would be unstable and coalesce, contrary to experiment. The lack of charge transfer also explains why vibrational sum frequency scattering reports a blue shift in the oil C-H frequency when forming emulsions with water, which arises from Pauli repulsion due to localized confinement at the interface. Finally, unlike ions, neither charge transfer nor dynamic polarization can produce a finite conductivity needed to couple to electric fields that would explain electrophoretic mobility.

Zhao, Ruoqi↗

DOE OSTI2023

The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide

Abstract The surprising differences between the experimental solid‐state and calculated gas‐phase structures of 5‐oxo‐1,3,2,4‐dithiadiazole (Roesky's ketone,1) and 1‐oxo‐1,2,4,3,5‐trithiadiazole (Roesky's sulfoxide,2), identified and studied in a series of papers published between 2004 and 2010 but then never satisfactorily explained, have been revisited, making use of the more advanced computational possibilities currently available. The previous calculations’ considerable overestimations of the C−S and S−S bond lengths in1and2, respectively, have been partly explained based on the results of periodic calculations and the application of Valence Bond (VB) Theory. In the case of1, the crystal environment appears to stabilize a structure with a highly polarized C=O bond, which features a C−S bond with considerable double‐bond character – an effect which does not exist for the isolated molecule – explaining the much shorter bond in the solid state. For2, a similar conclusion can be drawn for the S−S distance. For both compounds, though, packing effects are not the sole source of the differences: the inability of Density Functional Theory (DFT) to properly deal with the electronic structures of these apparently simple main‐group systems remains a contributing factor.

Chemistry↗

DOE OSTI2015

On the mobilization of metals by CO 2 leakage into shallow aquifers: exploring release mechanisms by modeling field and laboratory experiments

The dissolution of CO 2 in water leads to a pH decrease and a carbonate content increase in affected groundwater, which in turn can drive the mobilization of metals from sediments. The mechanisms of metal release postulated in various field and laboratory studies often differ. Drawing primarily on previously published results, we examine contrasting metal mobilization behaviors at two field tests and in one laboratory study, to investigate whether the same mechanisms could explain metal releases in these different experiments. Numerical modeling of the two field tests reveals that fast Ca-driven cation exchange (from calcite dissolution) can explain the release of most major and trace metal cations at both sites, and their parallel concentration trends. The dissolution of other minerals reacting more slowly (superimposed on cation exchange) also contributes to metal release over longer time frames, but can be masked by fast ambient groundwater velocities. Therefore, the magnitude and extent of mobilization depends not only on metal-mineral associations and sediment pH buffering characteristics, but also on groundwater flow rates, thus on the residence time of CO 2 -impacted groundwater relative to the rates of metal-release reactions. Sequential leaching laboratory tests modeled using the same metal-release concept as postulated from field experiments show that both field and laboratory data can be explained by the same processes. Finally, the reversibility of metal release upon CO 2 degassing by de-pressurization is also explored using simple geochemical models, and shows that the sequestration of metals by resorption and re-precipitation upon CO 2 exsolution is quite plausible and may warrant further attention.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Modelling the Sensitivity of Yukon River Biogeochemical Dynamics to Environmental and Chemical Drivers: Implications for Dissolved Organic Carbon

Riverine dissolved organic carbon (DOC) is a critical biogeochemical component that transmits information from Arctic soils to the Arctic Ocean, significantly influencing carbon dynamics in this unique ecosystem. As DOC travels downstream, it undergoes transformations that alter its composition and fate. The Yukon River serves as an effective testbed for modelling these dynamics, offering sufficient scale to capture key biogeochemical processes while having a simpler hydrology than other major Arctic rivers, as well as long-term DOC observational data for model validation. To investigate DOC transformations during transit in the Yukon River, we adapted our Arctic Riverine Organic Macromolecular Model by applying regional-specific parameterisations. Our model simulates the transport and transformation of 15 organic macromolecules, including CDOM (coloured dissolved organic matter), proteins, polysaccharides, lipids, lignin phenols, and humic substances. Initial DOC concentrations were derived from observed soil organic carbon stocks in the surrounding watershed, while chemical transformations and hydrological dynamics were modelled along the river's course. Sensitivity and uncertainty analyses were conducted using a Monte Carlo approach under two experimental setups. Results revealed that variability in DOC and CDOM concentrations at the river mouth were predominantly driven by initial DOC concentration (~70% of variability explained) and dilution at confluence points (~10%). The refractory fraction of DOC explained 21%–88% of the variability in 14 macromolecular concentrations and ranked in the top five sensitive parameters for all outputs when a uniform parameter distribution was assumed. However, when a more likely variability was applied to this parameter, its influence on DOC and CDOM decreased. Given that refractory DOC accounts for ~80% of total DOC in Arctic Rivers, this suggests that most DOC resists degradation and retains its chemical composition during transport to the coastal environment. River velocity, which determines residence time, explained 8%–47% of the variability in protein, polysaccharide, lipid, pigments, and lignin phenols at the river mouth. In contrast, chemical turnover times contributed only 1%–5% to output variability. Our findings underscore the need for improved land-specific headwater observations, including seasonal soil moisture and lateral transport dynamics that control the initial tributary-specific DOC inputs. With accelerated permafrost thaw and increasing river discharge, extending our model to other Arctic River systems and seasons will enhance understanding of Arctic riverine carbon fluxes and their contributions to the Arctic Ocean.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Relative Importance of Vital Rates to Population Dynamics of Wood Ducks

The wood duck (Aix sponsa) is a common and important cavity-nesting duck in North America; however, we know very little about how changes in vital rates influence population growth rate (λ). We used estimates of fertility and survival of female wood ducks from our nest-box studies in South Carolina, Alabama, and Georgia, USA, to create a stage-based matrix population model. We conducted perturbation analyses and ranked elasticity values to examine the relative importance of 17 component vital rates to λ. Female survival is influenced by nest success, so we recognized this female heterogeneity in our analyses. Four vital rates showed the greatest importance to λ. Analytic elasticities were greatest for breeding season and nonbreeding season survival of females that nested successfully, followed by nest success and female recruitment to the breeding population. Differences in female quality were important to λ. Next, we used process variation of vital rates and conducted life-stage simulation analyses (LSA) followed by variance decomposition to determine the amount of variation in λ explained by each vital rate. Female recruitment to the breeding population explained 57.7% of the variation in λ followed by nest success (11.4%), and breeding and nonbreeding season survival of females that nested successfully (9.3% and 9.4%, respectively). Together these 4 vital rates explained 88% of the variation in λ. Mean asymptotic population growth rate (λ = 0.80 ± 0.08 [SD]) from LSA revealed a declining population. Recruitment of females hatched from nest boxes was insufficient to sustain the nest-box population. Furthermore, including yearling (SY) females that were produced outside of nest boxes (i.e., immigrants) increased recruitment rates 1.5 to 2 times more than when only SY females recruited from nest boxes were included. Future research that examines how emigration and immigration interact with survival and reproduction to influence local population dynamics of wood ducks will be important for identifying the value of nest-box programs to wood duck conservation and management.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Barotropic growth of monsoon depressions

While monsoon depressions are a principal synoptic-scale element of the South Asian monsoon, producing extreme rainfall over India and surrounding regions, there exists no widely accepted mechanism explaining their occurrence. This study presents a hierarchy of numerical experiments aimed at finding such an explanation. Using a perturbation-basic state decomposition, we derive an anelastic system of equations that can represent disturbances growing in the complex, three-dimensional monsoon basic state. We find that modal solutions to these equations linearized about this basic state can explain many features of observed monsoon depressions, including their warm-over-cold core structure, westward propagation, and lower-tropospheric wind maximum. For the zonally symmetric case, these modes are barotropically unstable, drawing energy from the meridional shear of the monsoon trough. For the zonally varying basic state, modal solutions still derive energy from barotropic conversion, but fail to achieve positive net growth rates when dissipative processes are included. For the nonlinear equation set, these modes can be excited by a heating impulse, and their energy then remains roughly constant over several days as barotropic energy transfers oppose dissipative losses. Our conclusions support the idea that the general concept of barotropic instability can explain the structure, propagation, and geographic distribution of monsoon depressions, but not their rapid growth rates. We suggest that condensational heating coupled to these waves is needed to obtain a positive growth rate.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Testing the 2-TeV resonance with trileptons

The CMS collaboration has reported a 2.8 excess in the search of the SU(2) R gauge bosons decaying through right-handed neutrinos into the two electron plus two jets ($eejj$) final states. This can be explained if the SU(2) R charged gauge bosons W$±\atop{R}$ have a mass of around 2TeV and a right-handed neutrino with a mass of O(1)TeV mainly decays to electron. Indeed, recent results in several other experiments, especially that from the ATLAS diboson resonance search, also indicate signatures of such a 2TeV gauge boson. However, a lack of the same-sign electron events in the CMS $eejj$ search challenges the interpretation of the right-handed neutrino as a Majorana fermion. Taking this situation into account, in this paper, we consider a possibility of explaining the CMS eejj excess based on the SU(2) L ⓍSU(2) R Ⓧ U(1) B-L gauge theory with pseudo-Dirac neutrinos. We fi nd that both the CMS excess events and the ATLAS diboson anomaly can actually be explained in this framework without conflicting with the current experimental bounds. This setup in general allows sizable left-right mixing in both the charged gauge boson and neutrino sectors, which enables us to probe this model through the trilepton plus missing energy search at the LHC. It turns out that the number of events in this channel predicted in our model is in good agreement with that observed by the CMS collaboration. We also discuss prospects for testing this model at the LHC Run-II experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Path integral games with de Sitter α-vacua

The α-vacua are a 1-parameter family of quantum field vacua in de Sitter space which are invariant under the isometry group SO(1, d). In this work give a path integral construction of the de Sitter α-vacua. We explain that these states can be prepared by acting on the Bunch-Davies vacuum with a certain non-local charge operator. While most conserved charges live on a single codimension-1 manifold, we show that this particular charge lives on a pair of two codimension-1 manifolds which are antipodal mirrors of each other. The rules for the manipulation of this charge as an insertion in the path integral are explained. We further explain how this charge can be used to solve for the wavefunctionals of the α-vacua at $\mathcal{I}$ | (in the regime that α is small) by deforming the equator of de Sitter space to $\mathcal{I}$ + /$\mathcal{I}$ – .

Global Symmetries↗

DOE OSTI2019

Maximizing ENSO as a source of western US hydroclimate predictability

Abstract Until recently, the El Niño–Southern Oscillation (ENSO) was considered a reliable source of winter precipitation predictability in the western US, with a historically strong link between extreme El Niño events and extremely wet seasons. However, the 2015–2016 El Niño challenged our understanding of the ENSO-precipitation relationship. California precipitation was near-average during the 2015–2016 El Niño, which was characterized by warm sea surface temperature (SST) anomalies of similar magnitude compared to the extreme 1997–1998 and 1982–1983 El Niño events. We demonstrate that this precipitation response can be explained by El Niño’s spatial pattern, rather than internal atmospheric variability. In addition, observations and large-ensembles of regional and global climate model simulations indicate that extremes in seasonal and daily precipitation during strong El Niño events are better explained using the ENSO Longitude Index (ELI), which captures the diversity of ENSO’s spatial patterns in a single metric, compared to the traditional Niño3.4 index, which measures SST anomalies in a fixed region and therefore fails to capture ENSO diversity. The physically-based ELI better explains western US precipitation variability because it tracks the zonal shifts in tropical Pacific deep convection that drive teleconnections through the response in the extratropical wave-train, integrated vapor transport, and atmospheric rivers. This research provides evidence that ELI improves the value of ENSO as a predictor of California’s seasonal hydroclimate extremes compared to traditional ENSO indices, especially during strong El Niño events.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Dispersal Limitations on Fish Community Recovery Following Long-term Water Quality Remediation

Holistic restoration approaches, such as water quality remediation, are likely to meet conservation objectives because they are typically implemented at watershed scales, as opposed to individual stream reaches. However, habitat fragmentation may impose constraints on the ecological effectiveness of holistic restoration strategies by limiting colonization following remediation. We questioned the importance of dispersal limitations to fish community recovery following long-term water quality remediation and species reintroductions across the White Oak Creek (WOC) watershed near Oak Ridge, Tennessee (USA). Long-term (26 years) responses in fish species richness and biomass to water quality remediation were evaluated in light of habitat fragmentation and population isolation from instream barriers, which varied in their passage potential. In addition, ordination techniques were used to determine the relative importance of habitat connectivity and water quality, in explaining variation fish communities relative to environmental fluctuations, i.e. streamflow. Ecological recovery (changes in richness) at each site was negatively related to barrier index, a measure of community isolation by barriers relative to stream distance. Following species reintroductions, dispersal by fish species was consistently in the downstream direction and upstream passage above barriers was non-existent. The importance of barrier index in explaining variation in fish communities was stronger during higher flow conditions, but decreased over time an indication of increasing community stability and loss of seasonal migrants. Compared to habitat fragmentation, existing water quality concerns (i.e., outfalls, point source discharges) were unrelated to ecological recovery, but explained relatively high variation in community dynamics. Our results suggest that habitat fragmentation limited the ecological effectiveness of intensive water quality remediation efforts and fish reintroduction efforts by impeding recolonization at isolated stream reaches.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Column Formation in Suspension Plasma-Sprayed Coatings and Resultant Thermal Properties

The suspension plasma spray (SPS) process was used to produce coatings from yttria-stabilized zirconia (YSZ) powders with median diameters of 15 {micro}m and 80 nm. The powder-ethanol suspensions made with 15-{micro}m diameter YSZ particles formed coatings with microstructures typical of the air plasma spray (APS) process, while suspensions made with 80-nm diameter YSZ powder yielded a coarse columnar microstructure not observed in APS coatings. To explain the formation mechanisms of these different microstructures, a hypothesis is presented which relates the dependence of YSZ droplet flight paths on droplet diameter to variations in deposition behavior. The thermal conductivity (k{sub th}) of columnar SPS coatings was measured as a function of temperature in the as-sprayed condition and after a 50 h, 1200 C heat treatment. Coatings produced from suspensions containing 80 nm YSZ particles at powder concentrations of 2, 8, and 11 wt.% exhibited significantly different k{sub th} values. These differences are connected to microstructural variations between the SPS coatings produced by the three suspension formulations. Heat treatment increased the k{sub th} of the coatings generated from suspensions containing 2 and 11 wt.% of 80 nm YSZ powder, but this k{sub th} increase was less than has been observed in APS coatings.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Gas-Phase Chemistry in the GC Orbitrap Mass Spectrometer

Gas-phase reactions of temporally stored ions play a significant role in trapped ion mass spectrometry. Especially highly labile ion species generated through electron ionization (EI) are prone to undergo gas-phase reactions after relaxation to a low vibrational state. Here, we show that in the C-Trap of the Q Exactive GC Orbitrap mass spectrometer, gaseous water reacts with radical cations of various compound classes. High-resolution accurate mass spectrometry of the resulting ions provides a key to the mechanistic understanding of the chemistry of high energetic species generated during EI. We systematically addressed water adduct formation by use of H{sub 2}O and D{sub 2}{sup 18}O in the C-Trap. Mass spectra of halogen cyanides XCN (X=Cl, Br, I) showed the formation of HXCN{sup +} species, indicating hydrogen atomic transfer reactions. Relative ratios of HXCN{sup +}/XCN{sup +•} increased as the electronegativity of the halide increased. The common internal calibrant perfluorotributylamine forms oxygenated products from water reactive fragment ions. These can be explained by the addition of water to an initial cation followed by elimination of two HF molecules. This addition/elimination chemistry can also explain [M+2]{sup +} and [M+3]{sup +} ions that commonly occur in mass spectra of silylated analytes. High-resolution accurate mass spectra of trimethylsilyl (TMS) derivatives revealed these as [M−CH{sub 3}{sup •}+H{sub 2}O]{sup +} and [M−CH{sub 4}+H{sub 2}O]{sup •+}, respectively. This study explains common fragment ions in ion trap mass spectrometry. It also opens up perspectives for the systematic mechanistic and kinetic investigation of high-energy ion reactivity. .

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2017

Modeling HCV cure after an ultra-short duration of therapy with direct acting agents

In cases of sustained-virological response (SVR or cure) after an ultra-short duration (≤ 27 days) of direct-acting antiviral (DAA)-based therapy, despite HCV being detected at end of treatment (EOT), have been reported. Established HCV mathematical models that predict the treatment duration required to achieve cure do not take into account the possibility that the infectivity of virus produced during treatment might be reduced. The aim of this study was to develop a new mathematical model that considers the fundamental and critical concept that HCV RNA in serum represents both infectious virus (V i ) and non-infectious virus (V ni ) in order to explain the observation of cure with ultrashort DAA therapy. Established HCV models were compared to the new mathematical model to retrospectively explain cure in 2 patients who achieved cure after 24 or 27 days of paritaprevir, ombitasvir, dasabuvir, ritonavir and ribavirin or sofosbuvir plus ribavirin, respectively. Fitting established models with measured longitudinal HCV viral loads indicated that in both cases, cure would not have been expected without an additional 3–6 weeks of therapy after the actual EOT. In contrast, the new model fits the observed outcome by considering that in addition to blocking V i and V ni production (ε~0.998), these DAA + ribavirin treatments further enhanced the ratio of V ni to V i , thus increasing the log (V ni /V i ) from 1 at pretreatment to 6 by EOT, which led to <1 infectious-virus particle in the extracellular body fluid (i.e., cure) prior to EOT. This new model can explain cure after short duration of DAA + ribavirin therapy by suggesting that a minimum 6-fold increase of log (V ni /V i ) results from drug-induced enhancement of the V ni /V i .

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2011

Lamb shift in muonic hydrogen-II. Analysis of the discrepancy of theory and experiment

Research Highlights: > Various theoretical explanation for the recently observed experimental-theoretical discrepancy in the muonic hydrogen Lamb shift are explored. > These include a dip in the proton form factor slope, nonperturbative vacuum polarization and millicharged virtual particles, as well as process-dependent screening corrections. > Screening corrections may need to be explored further. > The need for an alternative determination of the Rydberg constant is highlighted. - Abstract: Currently, both the g factor measurement of the muon as well as the Lamb shift 2S-2P measurement in muonic hydrogen are in disagreement with theory. Here, we investigate possible theoretical explanations, including proton structure effects and small modifications of the vacuum polarization potential. In particular, we investigate a conceivable small modification of the spectral function of vacuum polarization in between the electron and muon energy scales due to a virtual millicharged particle and due to an unstable vector boson originating from a hidden sector of an extended standard model. We find that a virtual millicharged particle which could explain the muonic Lamb shift discrepancy alters theoretical predictions for the muon anomalous magnetic moment by many standard deviations and therefore is in conflict with experiment. Also, we find no parameterizations of an unstable virtual vector boson which could simultaneously explain both 'muonic' discrepancies without significantly altering theoretical predictions for electronic hydrogen, where theory and experiment currently are in excellent agreement. A process-dependent correction involving electron screening is evaluated to have the right sign and order-of-magnitude to explain the observed effect in muonic hydrogen. Additional experimental evidence from light muonic atoms and ions is needed in order to reach further clarification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗