Results for “strong link” — Page 21

DOE OSTI2026

Carbamoylation as an Effective Tool in the Analysis of the Soman Nerve Agent Marker Pinacolyl Alcohol in Soil Matrices by EI-GC-MS and LC-HRMS

Pinacolyl alcohol (PA) is a Schedule 2 chemical commonly featured in most proficiency tests (PTs) administered by the Organisation for the Prohibition of Chemical Weapons (OPCW) due to its direct as well as forensic link to the nerve agent Soman. Therefore, its detection by Chemical Weapons Convention (CWC) inspection teams during on-site investigations is a strong indicator of the past or latent presence of Soman in the environment. Its small molecular weight (102), early elution time, and poor ionization profile make PA a challenging analyte to detect particularly at low concentrations (∼1–10 μg/g). In this work, 1,1′-carbonyldimidazole (CDI) has been used to effectively modify PA for the first time in two different soil matrices (Virginia type A soil and silt sediment) at two separate concentrations (1 and 10 μg/g) for its subsequent detection by EI-GC-MS and LC-HRMS methods. For the EI-GC-MS analysis, the PA carbamate derivative (PIC) exhibits improved chromatography relative to PA such as improved peak shape, increased molecular weight (196 for PIC and 102 for PA) and increased retention time (16.9 min for PIC and ∼4.1 min for PA). In addition, the derivatization also improves the detection of PA by LC-HRMS as the PIC product possesses protonation sites (i.e., imidazole ring) relative to none exhibited by PA. More importantly, the carbamoylation proceeds under mild conditions (55 °C, no base) and rapidly (3 h), characteristics that make it an appealing protocol for the analysis of PA during OPCW PTs or real case scenarios particularly in instances where it is present at low concentrations. It is anticipated that the protocol can be applied to the forensic analysis of this important Soman marker in various environmental matrices.

Chemistry↗

DOE OSTI2024

The Einstein–Hilbert action for entropically dominant causal sets

Abstract In the path integral formulation of causal set quantum gravity, the quantum partition function is a phase-weighted sum over locally finite partially ordered sets, which are viewed as discrete quantum spacetimes. It is known, however, that the number of ‘layered’ sets—a class of causal sets that look nothing like spacetime manifolds—grows superexponentially with the cardinalityn, giving an entropic contribution that can potentially dominate that of the action. We show here that in any dimension, the discrete Einstein–Hilbert action for a typicalK-layered causal set reduces to the simple link action to leading order inn. Combined with earlier work, this completes the proof that the layered sets, although entropically dominant, are very strongly suppressed in the path sum of causal set quantum gravity whenever the discreteness scale is greater than or equal to a (mildly dimension-dependent) order one multiple of the Planck scale.

Astronomy & Astrophysics↗

NASA NTRS1987

Laminar mixing in a small floating zone

The relationship between the flow and solute fields during steady mass transfer of a dilute component is analyzed for multi-cellular rotating flows in the floating zone process of semiconductor growth. When the recirculating flows are weak in relation to the rate of crystal growth, a closed-form solution clearly shows the link between the convection pattern in the melt and the solute distribution across the surface of the growing solid. In the limit of strong convection, finite element calculations demonstrate the tendency of the composition to become uniform over the majority of the melt. The solute segregation in the product crystal is greatest when the recirculating motion is comparable to the rate of crystal growth, and points to the danger in attempting to grow compositionally uniform materials from a nearly convectionless melt.

Harriott, George M.↗

NASA NTRS1997

The Role of Global Hydrologic Processes in Interannual and Long-Term Climate Variability

The earth's climate and its variability is linked inextricably with the presence of water on our planet. El Nino / Southern Oscillation-- the major mode of interannual variability-- is characterized by strong perturbations in oceanic evaporation, tropical rainfall, and radiation. On longer time scales, the major feedback mechanism in CO2-induced global warming is actually that due to increased water vapor holding capacity of the atmosphere. The global hydrologic cycle effects on climate are manifested through influence of cloud and water vapor on energy fluxes at the top of atmosphere and at the surface. Surface moisture anomalies retain the "memory" of past precipitation anomalies and subsequently alter the partitioning of latent and sensible heat fluxes at the surface. At the top of atmosphere, water vapor and cloud perturbations alter the net amount of radiation that the earth's climate system receives. These pervasive linkages between water, radiation, and surface processes present major complexities for observing and modeling climate variations. Major uncertainties in the observations include vertical structure of clouds and water vapor, surface energy balance, and transport of water and heat by wind fields. Modeling climate variability and change on a physical basis requires accurate by simplified submodels of radiation, cloud formation, radiative exchange, surface biophysics, and oceanic energy flux. In the past, we m safely say that being "data poor' has limited our depth of understanding and impeded model validation and improvement. Beginning with pre-EOS data sets, many of these barriers are being removed. EOS platforms with the suite of measurements dedicated to specific science questions are part of our most cost effective path to improved understanding and predictive capability. This talk will highlight some of the major questions confronting global hydrology and the prospects for significant progress afforded by EOS-era measurements.

Robertson, Franklin R.↗

NASA NTRS2001

Solar Cycle Variations and Equatorial Oscillations: Modeling Study

Solar cycle activity effects (SCAE) in the lower and middle atmosphere, reported in several studies, are difficult to explain on the basis of the small changes in solar radiation that accompany the 11-year cycle, It is therefore natural to speculate that dynamical processes may come into play to produce a leverage. Such a leverage may be provided by the Quasi-Biennial Oscillation (QBO) in the zonal circulation of the stratosphere, which has been linked to solar activity variations. Driven primarily by wave mean flow interaction, the QBO period and its amplitude are variable but are also strongly influenced by the seasonal cycle in the solar radiation. This influence extends to low altitudes referred to as "downward control". Relatively small changes in solar radiative forcing can produce small changes in the period and phase of the QBO, but this in turn can produce measurable differences in the wind field. Thus, the QBO may be an amplifier of solar activity variations and a natural conduit of these variations to lower altitudes. To test this hypothesis, we conducted experiments with a 2D (two-dimensional) version of our Numerical Spectral Model that incorporates Hines' Doppler Spread Parameterization for small-scale gravity waves (GW). Solar cycle radiance variations (SCRV) are accounted for by changing the radiative heating rate on a logarithmic scale from 0.1 % at the surface to 1 % at 50 km to 10% at 100 km. With and without SCRV, but with the same GW flux, we then conduct numerical experiments to evaluate the magnitude of the SCAE in the zonal circulation. The numerical results indicate that, under certain conditions, the SCAE is significant and can extend to lower altitudes where the SCRV is inconsequential. At 20-km the differences in the modeled wind velocities are as large as 5 m/s. For a modeled QBO period of 30 months, we find that the seasonal cycle in the solar forcing (through the Semi-annual Oscillation (SAO)) acts as a strong pacemaker to lockup the phase and period of the QBO. The SCAE then shows up primarily as a distinct but relatively weak amplitude modulation. But with the QBO period between 30 and 34 (or less than 30, presumably) months, the seasonal phase lock is weak. Solar flux radiance variations in the seasonal cycle then cause variations in the QBO period and phase that amplify the SCAE to produce relatively large variations in the wind field. These variations also extend to mid latitudes.

Mayr, H. G.↗

NASA NTRS2002

Are Solar Activity Variations Amplified by the QBO: A Modeling Study

Solar cycle activity effects (SCAE) in the lower and middle atmosphere, reported in several studies, are difficult to explain on the basis of the small changes in solar radiation that accompany the 11-year cycle. It is therefore natural to speculate that dynamical processes may come into play to produce a leverage. Such a leverage may be provided by the Quasi-Biennial Oscillation (QBO) in the zonal circulation of the stratosphere, which has been linked to solar activity variations. Driven primarily by wave mean flow interaction, the QBO period and its amplitude are variable but are also strongly influenced by the seasonal cycle in the solar radiation. This influence extends to low altitudes and is referred to as 'downward control'. Small changes in the solar radiative forcing may produce small changes in the period and phase of the QBO, but these in turn may produce measurable differences in the wind field. Thus, the QBO may be an amplifier of solar activity variations and a natural conduit of these variations to lower altitudes. To test this hypothesis, we conducted experiments with a 2D version of our Numerical Spectral Model that incorporates Hines' Doppler Spread Parameterization for small-scale gravity waves (GW). Solar cycle radiance variations (SCRV) are accounted for by changing the radiative heating rate on a logarithmic scale from 0.1% at the surface to 1% at 50 km to 10% at 100 km. With and without SCRV, but with the same GW flux, we then conduct numerical experiments to evaluate the magnitude of the SCAE in the zonal circulation. The numerical results indicate that, under certain conditions, the SCAE is significant and can extend to lower altitudes where the SCRV is small. For a modeled QBO period of 30 months, we find that the seasonal cycle in the solar forcing acts as a strong pacemaker to lock up the phase and period of the QBO. The SCAE then shows up primarily as a distinct but relatively weak amplitude modulation. But with a different QBO period between 30 and 34 (or less than 30, presumably) months, the seasonal phase lock is weak. Solar flux variations in the seasonal cycle then cause variations in the QBO period and phase. These amplify the SCAE to produce relatively large variations in the wind field. The SCAE in this case extends to mid-latitudes.

Mengel, J. G.↗

NASA NTRS2017

Drivers of Precipitation Change: An Energetic Understanding

The response of the hydrological cycle to climate forcings can be understood within the atmospheric energy budget framework. In this study precipitation and energy budget responses to five forcing agents are analyzed using 10 climate models from the Precipitation Driver Response Model Intercomparison Project (PDRMIP). Precipitation changes are split into a forcing-dependent fast response and a temperature-driven hydrological sensitivity. Globally, when normalized by top-of-atmosphere (TOA) forcing, fast precipitation changes are most sensitive to strongly absorbing drivers (CO2, black carbon). However, over land fast precipitation changes are most sensitive to weakly absorbing drivers (sulfate, solar) and are linked to rapid circulation changes. Despite this, land-mean fast responses to CO2 and black carbon exhibit more intermodel spread. Globally, the hydrological sensitivity is consistent across forcings, mainly associated with increased longwave cooling, which is highly correlated with intermodel spread. The land-mean hydrological sensitivity is weaker, consistent with limited moisture availability. The PDRMIP results are used to construct a simple model for land-mean and sea-mean precipitation change based on sea surface temperature change and TOA forcing. The model matches well with CMIP5 ensemble mean historical and future projections, and is used to understand the contributions of different drivers. During the twentieth century, temperature-driven intensification of land-mean precipitation has been masked by fast precipitation responses to anthropogenic sulfate and volcanic forcing, consistent with the small observed trend. However, as projected sulfate forcing decreases, and warming continues, land-mean precipitation is expected to increase more rapidly, and may become clearly observable by the mid-twenty-first century.

Richardson, T. B.↗

NASA NTRS2024

Clear Lake Volcanic Field Disasters: Creating a Deformation Record Using InSAR to Assess Hazards and Detect Volcanic Unrest in Clear Lake Volcanic Field

Clear Lake Volcanic Field (CLVF) in northern California is at a high threat potential for volcanic hazards. Eruptions leading to increased seismic activity could result in silicic domes, cinder cones, and flows that would be dangerous to the residential areas near the volcanic field. Remotely sensed Earth observations can reveal volcanic processes in the subsurface, which are essential to the timely monitoring of potential volcanic activity. In particular, Sentinel-1 C-band Synthetic Aperture Radar (C-SAR) and Digital Elevation Model (DEM) data capture relative surface deformation at unprecedented high spatial and temporal resolutions. Leveraging C-SAR and DEMs, we conducted interferometric analysis from January 2016 to December 2023. Our results demonstrate 1) the mean surface displacement velocity of the Clear Lake Volcanic Field is measured to undergo 5 to 10-centimeter scale deformation and shows a strong relationship with the surrounding faults, 2) apparent seasonal differences in rates of surface change, and 3) seismic activity associated with the geyser geothermal field has a strong association with cumulative surface displacement, with active fault zones having 2 to 5 cm of additional displacement. Results indicate that deformation is linked to deep pressure sources causing stresses on the surficial environment that should be considered in hazard mitigation. This study provides a baseline of historic deformation, aiding hazard analysts in communication efforts and streamlining decision-making for potential risks to region residents.

remote sensing↗

NASA NTRSDate not supplied

Creating a Deformation Time Series Utilizing InSAR to Assess Hazards and Detect Volcanic Unrest in Clear Lake Volcanic Field, California

According to the U.S Geological Survey, the Clear Lake Volcanic Field (CLVF) in northern California is at a high threat potential for volcanic hazards. Eruptions leading to increased seismic activity could result in silicic domes, cinder cones, and flows that would be dangerous to the residential areas near the volcanic field. Remotely sensed Earth observations can reveal volcanic processes in the subsurface, which are essential to the timely monitoring of potential volcanic activity. In particular, Sentinel-1 C-band Synthetic Aperture Radar (C-SAR) and Digital Elevation Model (DEM) data capture relative surface deformation at unprecedented high spatial and temporal resolutions. Leveraging C-SAR and DEMs, we conducted interferometric analysis from January 2016 to December 2023. Our results demonstrate 1) the mean surface displacement velocity of the Clear Lake Volcanic field is measured to undergo 5 to 10-centimeter scale deformation and shows a strong correlation with the surrounding faults, 2) apparent seasonal differences in rates of surface change, and 3) seismic activity associated with the geyser geothermal field has a strong correlation with cumulative surface displacement, with active fault zones having 2 to 5 cm of additional displacement. Results indicate that deformation is linked to deep pressure sources causing stresses on the surficial environment that should be considered in hazard mitigation. This study provides a baseline of historic deformation, aiding hazard analysts in communication efforts and streamlining decision-making for potential risks to region residents.

Ivan Tochimani-Hernandez↗

NASA NTRS2012

Can the Lateral Proximity Effect Be Used to Create the Superconducting Transition of a Micron-Sized TES?

Recent measurements of micron-sized Mo/Au bilayer Transition Edge Sensors (TESs) have demonstrated that the TES can behave like an S-S'-S weak link due to the lateral proximity effect from superconducting leads. In this regime the Tc is a function of bias current, and the effective Tc shifts from the bilayer Tc towards the lead Tc. We explore the idea that a micron-sized S-N-S weak link could provide a new method to engineer the TES Tc. This method would be particularly useful when small size requirements for a bilayer TES (such as for a hot-electron microbolometer) lead to undesirable shifts in the bilayer Te. We present measurements of a variety of micron-sized normal Au 'TES' devices with Nb leads. We find no evidence of a superconducting transition in the Au film of these devices, in dramatic contrast to the strong lateral proximity effect seen in micron-sized Mo/Au bilayer devices. The absence of a transition in these devices is also in disagreement with theoretical predictions for S-N-S weak links. We hypothesize that a finite contact resistance between the Nb and Au may be weakening the effect. We conclude that the use of the lateral proximity effect to create a superconducting transition will be difficult given current fabrication procedures.

Barrentine, E. M.↗

NASA NTRS2004

Preparation of Proton Exchange Membranes and Lithium Batteries from Melamine-containing Ormosils

Our laboratory has recently reported a series of rodcoil polymers for lithium batteries that display dimensionally stable films with good ionic conductivity. The rod segments consist of rigid linear and branched polyimides and the coil segments are polyethylene oxides (PEO). It has been proposed that good mechanical and transport properties are due to phase separation between the rod and coil segments. It was also observed that increased branching and molecular weight lead to increased conductivity. The following study was undertaken to assess the effects of phase separation in polyalkylene oxides connected by melamine linkages. Melamine was chosen as the linking unit because it provides a branching site, cation binding sites to help ionic transport between polymer chains, and the opportunity for self assembly through hydrogen bonding. Polymers were made by the reaction of cyanuric chloride with a series of amine-terminated alkylene oxides. A linear polymer was first made, followed by reaction of the third site on cyanuric chloride with varying ratios of monofunctional Jeffamine and (3-aminopropyl)triethoxysilane. The lithium trifluoromethane sulfonamide-doped polymers are then crosslinked through a sol-gel process to form free-standing films. Initial results have shown mechanically strong films with lithium conductivities on the order of 2 x 10(exp -5) S/cm at ambient temperature. In a separate study, organically modified silanes (Ormosils) that contain sulfonic acid derivatized melamines have been incorporated into proton exchange membranes. The membranes are made by reaction of the primary amine groups of various ratios of melamine derivative and difunctional Jeffamine (MW = 2000) with the epoxide group of (3-Glycidyloxypropyl)trimethoxysilane. The films were then cross-linked through a sol-gel process. Resulting sulfuric acid doped films are strong, flexible, and have proton conductivities on the order of 2 x l0(exp -2) S/cm (120 C, 25% relative humidity). Our best results have been observed when films contain 60% PEO and 40% sulfonated melamine.

Tigelaar, Dean M.↗

NASA NTRSDate not supplied

Assimilation of SMAP Observations Over Land Improves the Simulation and Prediction of Tropical Cyclone Idai

This work is focused on the role of soil moisture in the prediction of tropical cyclones (TCs) approaching land and after landfall. Soil moisture conditions can impact the circulation and structure of an existing tropical cyclone (TC) when part or all of the circulation is over land. For example, dry land surface conditions may lead to faster dissipation of a TC over land (often associated with changes in precipitation structure), whereas very wet conditions may help sustain or in rare cases re-intensify a TC. Moreover, the presence of strong soil moisture gradients may affect the symmetry and development of the TC circulation leading to changes in its over-land track. While the link between soil moisture conditions and TC evolution in proximity to land is relatively well understood in theory, applications of these findings in the context of numerical weather prediction (NWP) have been limited. Here we present a case study that explores the potential of improving TC predictions through an improved soil moisture initialization in an NWP framework. Specifically, we examine the impact of assimilating observations from the NASA Soil Moisture Active Passive (SMAP) mission into the NASA Goddard Earth Observing System (GEOS) global weather model on the prediction of South-West Indian Ocean TC Idai (2019). SMAP provides accurate L-band (1.4 GHz) brightness temperatures (Tb) observations that are sensitive to soil moisture globally and at high revisit times of 2-3 days. It has previously been shown that the assimilation of SMAP Tb observations significantly improves modeled land surface states. Thus, it is expected that SMAP can be used to constrain land surface initial conditions and potentially benefit TC forecasts. Here we present two sets of retrospective forecasts of TC Idai that are compared in an Observing System Experiment framework at ¼ degree resolution: (i) forecasts initialized from an analysis that is comparable to the GEOS operational analysis (without SMAP Tb assimilation) and (ii) forecasts initialized from an analysis that additionally assimilates SMAP brightness temperature observations over land using a weakly-coupled land analysis. We find that the assimilation of SMAP meaningfully improves the representation of TC Idai’s structure as well as the prediction of its intensity and track. The analyzed TC size, as measured by the wind speed radius, is improved by up to 18% in the analysis with SMAP assimilation relative to the control run. The forecast intensity error, measured against the observed intensity, is reduced by up to 23%. At the 1/4-degree resolution used here, GEOS unavoidably under-estimates TC intensity and over-estimates TC size. The SMAP assimilation therefore corrects the model in the right direction, leading to a storm that is more energetic and more compact. Furthermore, we find that the along-track forecast error is reduced by up to 34%, indicating a more accurate propagation speed, which is consistent with the fact that TC speed over land is strongly affected by surface processes. The impact of SMAP assimilation on the forecast cross-track error is neutral. Across the TC forecast skill metrics used here, the improvements from SMAP DA are largest at lead times of 36 to 72 hours, suggesting that the predictability of forecasts at shorter lead times may be dominated by short-term convective processes, while the land and its longer memory gains in importance as a source of predictability on a 2-3 day timescale. We further investigated the underlying mechanisms leading to the skill improvements from SMAP data assimilation by isolating the land areas that directly influence TC Idai using a back trajectory analysis. We find that the assimilation of SMAP leads to wetter soil moisture conditions that cause an increased latent heat flux, which ultimately results in TC analyzed representation that has higher column-integrated total moisture content and total energy compared to the analysis in the control run without SMAP assimilation. Overall, the results highlight that the assimilation of SMAP observations into a global numerical weather prediction model can lead to pronounced improvements of TC predictions. This is a crucial step towards a better mitigation of the socio-economic impact of landfalling TCs and thus safeguarding human lives. Finally, our study presents an event-based approach that assesses the impact of land data assimilation for a particular weather event rather than by globally averaging differences in skill. We argue that global skill assessments – while necessary – can mute the impact of land data assimilation, because the land’s influence on the atmosphere is constrained to certain locations and certain times. Instead, the event-based approach better highlights the true potential of land data assimilation in the context of NWP, especially for extreme events when accurate predictions are critical.

Jana Kolassa↗

NASA NTRSDate not supplied

Assimilation of SMAP Observations Over Land Improves the Simulation and Prediction of Tropical Cyclone Idai

This work is focused on the role of soil moisture in the prediction of tropical cyclones (TCs) approaching land and after landfall. Soil moisture conditions can impact the circulation and structure of an existing tropical cyclone (TC) when part or all of the circulation is over land. For example, dry land surface conditions may lead to faster dissipation of a TC over land (often associated with changes in precipitation structure), whereas very wet conditions may help sustain or in rare cases re-intensify a TC. Moreover, the presence of strong soil moisture gradients may affect the symmetry and development of the TC circulation leading to changes in its over-land track. While the link between soil moisture conditions and TC evolution in proximity to land is relatively well understood in theory, applications of these findings in the context of numerical weather prediction (NWP) have been limited. Here we present a case study that explores the potential of improving TC predictions through an improved soil moisture initialization in an NWP framework. Specifically, we examine the impact of assimilating observations from the NASA Soil Moisture Active Passive (SMAP) mission into the NASA Goddard Earth Observing System (GEOS) global weather model on the prediction of South-West Indian Ocean TC Idai (2019). SMAP provides accurate L-band (1.4 GHz) brightness temperatures (Tb) observations that are sensitive to soil moisture globally and at high revisit times of 2-3 days. It has previously been shown that the assimilation of SMAP Tb observations significantly improves modeled land surface states. Thus, it is expected that SMAP can be used to constrain land surface initial conditions and potentially benefit TC forecasts. Here we present two sets of retrospective forecasts of TC Idai that are compared in an Observing System Experiment framework at ¼ degree resolution: (i) forecasts initialized from an analysis that is comparable to the GEOS operational analysis (without SMAP Tb assimilation) and (ii) forecasts initialized from an analysis that additionally assimilates SMAP brightness temperature observations over land using a weakly-coupled land analysis. We find that the assimilation of SMAP meaningfully improves the representation of TC Idai’s structure as well as the prediction of its intensity and track. The analyzed TC size, as measured by the wind speed radius, is improved by up to 18% in the analysis with SMAP assimilation relative to the control run. The forecast intensity error, measured against the observed intensity, is reduced by up to 23%. At the 1/4-degree resolution used here, GEOS unavoidably under-estimates TC intensity and over-estimates TC size. The SMAP assimilation therefore corrects the model in the right direction, leading to a storm that is more energetic and more compact. Furthermore, we find that the along-track forecast error is reduced by up to 34%, indicating a more accurate propagation speed, which is consistent with the fact that TC speed over land is strongly affected by surface processes. The impact of SMAP assimilation on the forecast cross-track error is neutral. Across the TC forecast skill metrics used here, the improvements from SMAP DA are largest at lead times of 36 to 72 hours, suggesting that the predictability of forecasts at shorter lead times may be dominated by short-term convective processes, while the land and its longer memory gains in importance as a source of predictability on a 2-3 day timescale. We further investigated the underlying mechanisms leading to the skill improvements from SMAP data assimilation by isolating the land areas that directly influence TC Idai using a back trajectory analysis. We find that the assimilation of SMAP leads to wetter soil moisture conditions that cause an increased latent heat flux, which ultimately results in TC analyzed representation that has higher column-integrated total moisture content and total energy compared to the analysis in the control run without SMAP assimilation. Overall, the results highlight that the assimilation of SMAP observations into a global numerical weather prediction model can lead to pronounced improvements of TC predictions. This is a crucial step towards a better mitigation of the socio-economic impact of landfalling TCs and thus safeguarding human lives. Finally, our study presents an event-based approach that assesses the impact of land data assimilation for a particular weather event rather than by globally averaging differences in skill. We argue that global skill assessments – while necessary – can mute the impact of land data assimilation, because the land’s influence on the atmosphere is constrained to certain locations and certain times. Instead, the event-based approach better highlights the true potential of land data assimilation in the context of NWP, especially for extreme events when accurate predictions are critical.

Jana Kolassa↗

DOE OSTI2023

Parametrizations of coupled betatron motion for strongly coupled lattices

The coupling of transverse motion is a natural occurrence in particle accelerators, either in the form of a residual coupling arising from imperfections or originating by design from strong systematic coupling fields. While the first can be treated perturbatively, the latter requires a robust approach adapted to strongly coupled optics, and a parametrization of the linear optics must be performed to explore beam dynamics in such peculiar lattices. This work highlights the key physical interpretations of the main parametrization formalisms to describe linear coupled optics, along with explicit links and comparisons of these parametrizations. Concepts rarely illustrated in other works, such as forced mode flips and local coupling, are explored in detail, clarifying some anomalies that can arise in lattice functions. The analytical methods have been implemented in a reference Python package and connected with ray-tracing and integration codes to explore examples of strongly coupled lattices, which are discussed in detail to highlight the key physical interpretations of the parametrizations and characteristics of the lattices.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Crystal structure of encorafenib, C 22 H 27 ClFN 7 O 4 S

The crystal structure of encorafenib, C 22 H 27 ClFN 7 O 4 S, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Encorafenib crystallizes in space group P2 1 (#4) with a = 16.17355(25), b = 9.52334(11), c = 17.12368(19) Å, β = 89.9928(22)°, V = 2637.50(4) Å 3 , and Z = 4. The crystal structure consists of alternating layers of stacked halogenated phenyl rings and the other parts of the molecules perpendicular to the a-axis. One molecule participates in two strong N–H∙∙∙N hydrogen bonds (one intra- and the other intermolecular), which are not present for the other molecule. The intermolecular hydrogen bonds link molecule 2 into a spiral chain along the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

DOE OSTI2022

Comparison of temperature and doping dependence of elastoresistivity near a putative nematic quantum critical point

Abstract Strong electronic nematic fluctuations have been discovered near optimal doping for several families of Fe-based superconductors, motivating the search for a possible link between these fluctuations, nematic quantum criticality, and high temperature superconductivity. Here we probe a key prediction of quantum criticality, namely power-law dependence of the associated nematic susceptibility as a function of composition and temperature approaching the compositionally tuned putative quantum critical point. To probe the ‘bare’ quantum critical point requires suppression of the superconducting state, which we achieve by using large magnetic fields, up to 45 T, while performing elastoresistivity measurements to follow the nematic susceptibility. We performed these measurements for the prototypical electron-doped pnictide, Ba(Fe 1− x Co x ) 2 As 2 , over a dense comb of dopings. We find that close to the putative quantum critical point, the elastoresistivity appears to obey power-law behavior as a function of composition over almost a decade of variation in composition. Paradoxically, however, we also find that the temperature dependence for compositions close to the critical value cannot be described by a single power law.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Century-long timelines of herbarium genomes predict plant stomatal response to climate change

Abstract Dissecting plant responses to the environment is key to understanding whether and how plants adapt to anthropogenic climate change. Stomata, plants’ pores for gas exchange, are expected to decrease in density following increased CO 2 concentrations, a trend already observed in multiple plant species. However, it is unclear whether such responses are based on genetic changes and evolutionary adaptation. Here we make use of extensive knowledge of 43 genes in the stomatal development pathway and newly generated genome information of 191 Arabidopsis thaliana historical herbarium specimens collected over 193 years to directly link genetic variation with climate change. While we find that the essential transcription factors SPCH, MUTE and FAMA, central to stomatal development, are under strong evolutionary constraints, several regulators of stomatal development show signs of local adaptation in contemporary samples from different geographic regions. We then develop a functional score based on known effects of gene knock-out on stomatal development that recovers a classic pattern of stomatal density decrease over the past centuries, suggesting a genetic component contributing to this change. This approach combining historical genomics with functional experimental knowledge could allow further investigations of how different, even in historical samples unmeasurable, cellular plant phenotypes may have already responded to climate change through adaptive evolution.

Environmental Sciences & Ecology↗

DOE OSTI2020

Ground State and Hidden Symmetry of Magic-Angle Graphene at Even Integer Filling

In magic angle twisted bilayer graphene (TBG), electron-electron interactions play a central role, resulting in correlated insulating states at certain integer fillings. Identifying the nature of these insulators is a central question, and it is potentially linked to the relatively high-temperature superconductivity observed in the same devices. Here, we address this question using a combination of analytical strong-coupling arguments and a comprehensive Hartree-Fock numerical calculation, which includes the effect of remote bands. The ground state we obtain at charge neutrality is an unusual ordered state, which we call the Kramers intervalley-coherent (K-IVC) insulator. In its simplest form, the K-IVC order exhibits a pattern of alternating circulating currents that triples the graphene unit cell, leading to an “orbital magnetization density wave.” Although translation and time-reversal symmetry are broken, a combined “Kramers” time-reversal symmetry is preserved. Our analytic arguments are built on first identifying an approximate U⁡(4) × U⁡(4) symmetry, resulting from the remarkable properties of the TBG band structure, which helps select a low-energy manifold of states that are further split to favor the K-IVC state. This low-energy manifold is also found in the Hartree-Fock numerical calculation. We show that symmetry-lowering perturbations can stabilize other insulators and the semimetallic state, and we discuss the ground state at half-filling and give a comparison with experiments.

Bultinck, Nick↗