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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Elemental content of the placenta: A comparison between two high-risk obstetrical populations, adult women carrying multiples and adolescents carrying singletons

Background: The placenta is responsible for the exchange of nutrients and for preventing harmful compounds from entering the fetal circulation. With increasing industrialization, exposures to commercial and toxic metals become a concern for both pregnant women and those planning a pregnancy. The understanding of transport mechanisms and pharmacokinetics for most inorganic elements is incomplete and limited to normal term deliveries. Objectives: To obtain novel data on 46 inorganic elements in placentae from two high-risk obstetric populations, women carrying multiples and adolescents carrying singletons, evaluating differences, if present, and identifying predictors of placental content. Methods: Placental tissue was collected from adolescents carrying singletons and adults carrying multiples. Elemental content was analyzed using inductively coupled plasma-mass spectrometry (ICP-MS). Multivariate regression and factor analyses were used. Results: With the exception of Au and Pt, almost all placentae contained quantifiable concentrations of each element analyzed. All placentae contained the essential elements Ca, Fe, Mg, Se and Zn, which clustered together onto the same factor. Most elements were higher in placentae from women carrying multiples. Differences in placental content disappeared after adjusting for maternal age. Rare earth elements (REEs) clustered together and remained higher in the multiples even after adjusting for maternal age. Conclusion: Human placentae contain a wide range of elements, including REEs. Ranges differed considerably between cohorts. Elements with similar chemical properties, like REEs or nutritionally essential elements, clustered together. Maternal age, and therefore longer environmental exposure, was significantly associated with elevated element concentrations in the placenta. Placental concentrations of several metals that are known to be nutritionally essential (e.g., Fe, Ca, Mg, and Zn) did not differ significantly between cohorts, suggesting tight regulation, whereas concentrations of environmental contaminants differed significantly between groups, even after adjusting for maternal age. - Highlights: • Levels of 46 elements were measured in placentae from two high-risk cohorts. • Almost all placentae contained traces of the 46 elements, including REEs. • Maternal age was significantly associated with concentrations in the placenta. • Elements with similar properties and roles clustered together.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Spatial analysis of concentrations of multiple air pollutants using NASA DISCOVER-AQ aircraft measurements: Implications for exposure assessment

Highlights: • Aircraft measurements showed spatially varying relations of multiple air pollutants. • NO{sub x}, toluene, and xylenes/ethylbenzene were reasonable proxies of traffic and urban air pollution. • Between-pollutant concentration correlations and ratios varied by space. • Multiple pollutant relations provided insights for exposure assessment and multipollutant epidemiology. In recent years, multipollutant approaches have been employed to investigate the association with health outcomes to better represent real-world conditions than more traditional analysis that considers a single pollutant. With regard to the exposure assessment of a mixture of air pollutants, it is critical to understand the spatial variability in multipollutant relations in order to assess their potential health implications. In this study, we investigated the spatial relations of multiple pollutant concentrations (i.e., NO{sub x}, NO{sub y}, black carbon, carbon monoxide, acetaldehyde, formaldehyde, toluene, xylenes/ethylbenzene, ozone, water-soluble organic carbon, and aerosol extinction) observed from the P-3B aircraft in the 2011 NASA field campaign in Baltimore/Washington D.C. areas during July 2011. The between-pollutant Pearson correlations and Z-scores (calculated from log-transformed concentrations) between near-highways and non-highways and between near-urban centers and non-urban centers varied by pollutant pair and space. We found generally lower correlations between NO{sub x} and other pollutants for near-highways (average r = 0.36) than for non-highways (average r = 0.41) and also for non-urban centers (average r = 0.37) than for near-urban centers (average r = 0.41). This indicated that the temporal associations between NO{sub x} and health outcomes might be less affected by other pollutants, which were also related to same health outcomes, for near-highways and non-urban centers. The analysis of between-pollutant Z-scores showed varying spatial relations for popular traffic-related pollutants with the Z-score differences of 0.43 (NO{sub x}-carbon monoxide), 0.29 (NO{sub x}-black carbon), and 0.17 (black carbon-carbon monoxide) between near-highways and non-highways. This result exhibited heterogeneous traffic-related pollutant mixtures with the proximity to highways, potentially leading to the diverse extent of health associations. Furthermore, a mixed effects model presented pollutant-specific associations between the concentrations and the proximity to highways and urban centers, showing larger declines for NO{sub x}, xylenes/ethylbenzene, toluene, and NO{sub y} than those for the pollutants related to secondary pollutant formation. The model also demonstrated the different sensitivity of each pollutant to meteorological parameters, which may modify the spatial and temporal variability in the relations between the pollutants. Our findings provide insights for exposure assessment studies to better understand the cumulative health consequences associated with multiple air pollutants simultaneously.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

Hypofractionated Whole-Brain Radiotherapy for Multiple Brain Metastases From Transitional Cell Carcinoma of the Bladder

Purpose: Brain metastases in bladder cancer patients are extremely rare. Most patients with multiple lesions receive longer-course whole-brain radiotherapy (WBRT) with 10 x 3 Gy/2 weeks or 20 x 2 Gy/4 weeks. Because its radiosensitivity is relatively low, metastases from bladder cancer may be treated better with hypofractionated radiotherapy. This study compared short-course hypofractionated WBRT (5 x 4 Gy/1 week) to longer-course WBRT. Methods and Materials: Data for 33 patients receiving WBRT alone for multiple brain metastases from transitional cell bladder carcinoma were retrospectively analyzed. Short-course WBRT with 5 x 4 Gy (n = 12 patients) was compared to longer-course WBRT with 10 x 3 Gy/20 x 2 Gy (n = 21 patients) for overall survival (OS) and local (intracerebral) control (LC). Five additional potential prognostic factors were investigated: age, gender, Karnofsky performance score (KPS), number of brain metastases, and extracranial metastases. The Bonferroni correction for multiple tests was used to adjust the p values derived from the multivariate analysis. p values of <0.025 were considered significant. Results: At 6 months, OS was 42% after 5 x 4 Gy and 24% after 10 x 3/20 x 2 Gy (p = 0.31). On univariate analysis, improved OS was associated with less than four brain metastases (p = 0.021) and almost associated with a lack of extracranial metastases (p = 0.057). On multivariate analysis, both factors were not significant. At 6 months, LC was 83% after 5 x 4 Gy and 27% after 10 x 3/20 x 2 Gy (p = 0.035). Improved LC was almost associated with a KPS of {>=}70 (p = 0.051). On multivariate analysis, WBRT regimen was almost significant (p = 0.036). KPS showed a trend (p = 0.07). Conclusions: Short-course WBRT with 5 x 4 Gy should be seriously considered for most patients with multiple brain metastases from bladder cancer, as it resulted in improved LC.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2010

Prescription Dose Guideline Based on Physical Criterion for Multiple Metastatic Brain Tumors Treated With Stereotactic Radiosurgery

Purpose: Existing dose guidelines for intracranial stereotactic radiosurgery (SRS) are primarily based on single-target treatment data. This study investigated dose guidelines for multiple targets treated with SRS. Methods and Materials: A physical model was developed to relate the peripheral isodose volume dependence on an increasing number of targets and prescription dose per target. The model was derived from simulated and clinical multiple brain metastatic cases treated with the Leksell Gamma Knife Perfexion at several institutions, where the total number of targets ranged from 2 to 60. The relative increase in peripheral isodose volumes, such as the 12-Gy volume, was studied in the multitarget treatment setting based on Radiation Therapy Oncology Group 90-05 study dose levels. Results: A significant increase in the 12-Gy peripheral isodose volumes was found in comparing multiple target SRS to single-target SRS. This increase strongly correlated (R{sup 2} = 0.92) with the total number of targets but not the total target volumes (R{sup 2} = 0.06). On the basis of the correlated curve, the 12-Gy volume for multiple target treatment was found to increase by approximately 1% per target when a low target dose such as 15 Gy was used, but approximately 4% per target when a high dose such as 20-24 Gy was used. Reduction in the prescription dose was quantified for each prescription level in maintaining the 12-Gy volume. Conclusion: Normal brain dose increases predictably with increasing number of targets for multitarget SRS. A reduction of approximately 1-2 Gy in the prescribed dose is needed compared with single target radiosurgery.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Development of microstructure and texture during single and multiple pass friction stir processing of a strain hardenable aluminium alloy

Highlights: • Development of microstructure and texture during single and multiple pass FSP of a strain hardenable aluminium alloy • Strain induced boundary migration (SIBM) is the dominant nucleation mechanism for recrystallization • Weak crystallographic texture development influenced by SIBM with the relative dominance of shear texture components • Stable microstructure and texture development after multiple pass FSP • FSP is a promising method for the secondary processing of strain hardenable aluminium alloys - Abstract: In the present study, microstructure and texture development during single and multiple pass friction stir processing (FSP) of a strain hardenable wrought AlMg alloy (AA5086) was investigated. Subtle differences were observed while comparing with heat treatable alloys in the nucleation mechanism of the recrystallized microstructure observed in the nugget zone. Strain induced boundary migration was the dominant mechanism of microstructure evolution in the alloy, which influenced the crystallographic texture development by weakening it. Micro-texture measurements reveal variations in the crystallographic texture along the thickness of the sample. Recrystallization texture components were observed in the nugget zone indicative of a pronounced static recrystallization in the alloy as compared to the heat treatable alloys. Bulk texture measurements within the nugget zone of the optimally processed sample reveal a relatively dominant C component of shear texture. Average grain size in the nugget zone remained the same and the bulk crystallographic texture components were retained during multiple-pass FSP. The lower strain energies involved and the enhanced recovery processes due to the high temperature materials processing of the alloy during FSP resulted in a stable microstructure and texture. In summary, FSP could be promoted as a competent and suitable secondary processing technique for the bulk production of ultra-fine-grained materials in strain hardenable aluminium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measurements of charged-particle multiplicity dependence of higher-order net-proton cumulants in p + p collisions at $\sqrt{s}$ = 200 GeV from STAR at RHIC

We report on the charged-particle multiplicity dependence of net-proton cumulant ratios up to sixth order from $\sqrt{s}$ = 200 GeV p+p collisions at the Relativistic Heavy Ion Collider (RHIC). The measured ratios C 4 /C 2 , C 5 /C 1 , and C 6 /C 2 decrease with increased charged-particle multiplicity and rapidity acceptance. Neither the Skellam baselines nor PYTHIA8 calculations account for the observed multiplicity dependence. In addition, the ratios C 5 /C 1 and C 6 /C 2 approach negative values in the highest-multiplicity events, which implies that thermalized QCD matter may be formed in p+p collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Direct-photon production in inelastic and high-multiplicity proton–proton collisions at $\sqrt{s}$ = 13 TeV

In this letter, we present the first measurement of direct photons at the transverse momentum of 1 < 𝑝 T < 6 GeV/𝑐 at midrapidity 𝜂 < 0.8 in inelastic and high-multiplicity proton–proton collisions at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV. The fraction of virtual direct photons in the inclusive virtual photon spectrum is obtained from a fit to the dielectron invariant mass spectrum. In the limit of zero invariant mass, this fraction is equal to the relative contribution of real direct photons in the inclusive real photon spectrum. Contributions from decays of light- flavour neutral mesons are estimated using independent measurements in proton–proton collisions at the same energy and the same event class. For the first time at the LHC energies, a direct-photon signal is observed at low 𝑝T in both inelastic and high-multiplicity event classes, with a significance of 3.2𝜎 and 1.9𝜎 in terms of standard deviations, correspondingly. The yield of direct photons in inelastic pp collisions is compared to perturbative QCD calculations. The integrated photon yield is studied as a function of charged-particle multiplicity and is compared to the results from other experiments and theoretical calculations. The results show a significant increase of direct- photon yield with charged-particle multiplicity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Multiplicity dependence of charm baryon and charm meson production in pPb collisions at $\sqrt{s_{NN}} = 8.16$ TeV

Measurements of the production yields of charm baryons (Λ$^+_c$ ) and charm mesons (D 0 ) in proton-lead collisions at a nucleon-nucleon center-of-mass energy of 8.16 TeV are presented. The data were collected in 2016 with the CMS experiment and correspond to an integrated luminosity of 186 nb -1 . The Λ$^+_c$ baryon is reconstructed from the decay channel Λ$^+_c$ → K$^0_S$p , while the D 0 meson is reconstructed via D 0 → K - π + . The Λ$^+_c$ baryon and D 0 meson yields are extracted in several charged-particle multiplicity classes. No strong multiplicity dependence of the Λ$^+_c$-to-D 0 yield ratio is observed, unlike the observed strange baryon to strange meson yield ratio of $Λ/\bar{Λ}$to K$^0_S$, which shows a strong multiplicity dependence. This observation indicates different mechanisms for the multiplicity evolution of hadronization processes for charm and strange quarks and provides new constraints to the understanding of heavy flavor production and collectivity in small collision systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Pharmacokinetics of opicapone, a third-generation COMT inhibitor, after single and multiple oral administration: A comparative study in the rat

Opicapone is a novel potent, reversible and purely peripheral catechol-O-methyltransferase inhibitor that has been developed to be used as an adjunct to levodopa/aromatic L-amino acid decarboxylase inhibitor therapy for Parkinson's disease. Thus, this study aimed to compare the plasma pharmacokinetics of opicapone and its active metabolite (BIA 9-1079) after the administration of single and multiple oral doses to rats. Wistar rats (n = 8 per group) were orally treated with single (30, 60 or 90 mg/kg) or multiple (30 mg/kg once-daily for seven consecutive days) oral doses of opicapone. Blood samples were collected up to 24 h post-dosing through a cannula introduced in the tail vein of rats. After quantifying opicapone and BIA 9-1079 in plasma, a non-compartmental pharmacokinetic analysis was performed. Opicapone was quickly absorbed (time to reach the maximum plasma concentration ≤ 2 h) in both dosage regimens and the extent of systemic exposure to opicapone increased approximately in a dose-proportional manner after single-dosing within the studied dose range (30–90 mg/kg). Opicapone and BIA 9-1079 showed a relatively short plasma elimination half-life (1.58–4.50 h) and a small systemic accumulation after multiple-dosing. Hence, no pharmacokinetic concerns are expected when opicapone is administered with a once-daily dosing regimen. - Highlights: • Opicapone is relatively rapid absorbed after oral administration to rats. • Systemic exposure to opicapone increases approximately in a dose-proportional manner. • Opicapone and BIA 9-1079 show a small systemic accumulation after multiple-dosing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Inhibition of host extracellular signal-regulated kinase (ERK) activation decreases new world alphavirus multiplication in infected cells

New World alphaviruses belonging to the family Togaviridae are classified as emerging infectious agents and Category B select agents. Our study is focused on the role of the host extracellular signal-regulated kinase (ERK) in the infectious process of New World alphaviruses. Infection of human cells by Venezuelan equine encephalitis virus (VEEV) results in the activation of the ERK-signaling cascade. Inhibition of ERK1/2 by the small molecule inhibitor Ag-126 results in inhibition of viral multiplication. Ag-126-mediated inhibition of VEEV was due to potential effects on early and late stages of the infectious process. While expression of viral proteins was down-regulated in Ag-126 treated cells, we did not observe any influence of Ag-126 on the nuclear distribution of capsid. Finally, Ag-126 exerted a broad-spectrum inhibitory effect on New World alphavirus multiplication, thus indicating that the host kinase, ERK, is a broad-spectrum candidate for development of novel therapeutics against New World alphaviruses. - Highlights: • VEEV infection activated multiple components of the ERK signaling cascade. • Inhibition of ERK activation using Ag-126 inhibited VEEV multiplication. • Activation of ERK by Ceramide C6 increased infectious titers of TC-83. • Ag-126 inhibited virulent strains of all New World alphaviruses. • Ag-126 treatment increased percent survival of infected cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Single Quadrupole Multiple Fragment Ion Monitoring Quantitative Mass Spectrometry

Single quadrupole mass spectrometry (MS) with enhanced in-source multiple fragment ion monitoring was designed to perform high sensitivity quantitative mass analyses. Enhanced in-source fragmentation amplifies fragmentation from traditional soft electrospray ionization producing fragment ions that have been found to be identical to those generated in tandem MS. We have combined enhanced in-source fragmentation data with criteria established by the European Union Commission Directive 2002/657/EC for electron ionization single quadrupole quantitative analysis to perform quantitative analyses. These experiments were performed on multiple types of complex samples that included a mixture of 50 standards, as well as cell and plasma extracts. The dynamic range for these quantitative analyses was comparable to triple quadrupole multiple reaction monitoring (MRM) analyses at up to 5 orders of magnitude with the cell and plasma extracts showing similar matrix effects across both platforms. Amino acid and fatty acid measurements performed from certified NIST 1950 plasma with isotopically labeled standards demonstrated accuracy in the range of 91–110% for the amino acids, 76–129% for the fatty acids, and good precision (coefficient of variation <10%). To enhance specificity, a newly developed correlated ion monitoring algorithm was designed to facilitate these analyses. This algorithm autonomously processes, aligns, filters, and compiles multiple ions within one chromatogram enabling both precursor and in-source fragment ions to be correlated within a single chromatogram, also enabling the detection of coeluting species based on precursor and fragment ion ratios. Single quadrupole instrumentation can provide MRM level quantitative performance by monitoring/correlating precursor and fragment ions facilitating high sensitivity analysis on existing single quadrupole instrumentation that are generally inexpensive, easy to operate, and technically less complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Resonant Multiple-Phonon Absorption Causes Efficient Anti-Stokes Photoluminescence in CsPbBr 3 Nanocrystals

Lead halide perovskite nanocrystals, such as CsPbBr 3 , exhibit efficient photoluminescence (PL) up-conversion, also referred to as anti-Stokes photoluminescence (ASPL). This is a phenomenon where irradiating nanocrystals up to 100 meV below gap results in higher energy band edge emission. Most surprising is that ASPL efficiencies approach unity and involve single-photon interactions with multiple phonons. This is unexpected given the statistically disfavored nature of multiple-phonon absorption. Here, in this study, we report and rationalize near-unity anti-Stokes photoluminescence efficiencies in CsPbBr 3 nanocrystals and attribute them to resonant multiple-phonon absorption by polarons. The theory explains paradoxically large efficiencies for intrinsically disfavored, multiple-phonon-assisted ASPL in nanocrystals. Moreover, the developed microscopic mechanism has immediate and important implications for applications of ASPL toward condensed phase optical refrigeration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Multiple-stable anisotropic magnetoresistance memory in antiferromagnetic MnTe

Commercial magnetic memories rely on the bistability of ordered spins in ferromagnetic materials. Recently, experimental bistable memories have been realized using fully compensated antiferromagnetic metals. Here we demonstrate a multiple-stable memory device in epitaxial MnTe, an antiferromagnetic counterpart of common II–VI semiconductors. Favourable micromagnetic characteristics of MnTe allow us to demonstrate a smoothly varying zero-field antiferromagnetic anisotropic magnetoresistance (AMR) with a harmonic angular dependence on the writing magnetic field angle, analogous to ferromagnets. The continuously varying AMR provides means for the electrical read-out of multiple-stable antiferromagnetic memory states, which we set by heat-assisted magneto-recording and by changing the writing field direction. The multiple stability in our memory is ascribed to different distributions of domains with the Ne´el vector aligned along one of the three magnetic easy axes. The robustness against strong magnetic field perturbations combined with the multiple stability of the magnetic memory states are unique properties of antiferromagnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Carrier multiplication detected through transient photocurrent in device-grade films of lead selenide quantum dots

In carrier multiplication, the absorption of a single photon results in two or more electron–hole pairs. Quantum dots are promising materials for implementing carrier multiplication principles in real-life technologies. So far, however, most of research in this area has focused on optical studies of solution samples with yet to be proven relevance to practical devices. We report ultra-fast electro-optical studies of device-grade films of electronically coupled quantum dots that allow us to observe multiplication directly in the photocurrent. Our studies help rationalize previous results from both optical spectroscopy and steady-state photocurrent measurements and also provide new insights into effects of electric field and ligand treatments on multiexciton yields. Importantly, we demonstrate that using appropriate chemical treatments of the films, extra charges produced by carrier multiplication can be extracted from the quantum dots before they are lost to Auger recombination and hence can contribute to photocurrent of practical devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

DNCON2_Inter: predicting interchain contacts for homodimeric and homomultimeric protein complexes using multiple sequence alignments of monomers and deep learning

Deep learning methods that achieved great success in predicting intrachain residue-residue contacts have been applied to predict interchain contacts between proteins. However, these methods require multiple sequence alignments (MSAs) of a pair of interacting proteins (dimers) as input, which are often difficult to obtain because there are not many known protein complexes available to generate MSAs of sufficient depth for a pair of proteins. In recognizing that multiple sequence alignments of a monomer that forms homomultimers contain the co-evolutionary signals of both intrachain and interchain residue pairs in contact, we applied DNCON2 (a deep learning-based protein intrachain residue-residue contact predictor) to predict both intrachain and interchain contacts for homomultimers using multiple sequence alignment (MSA) and other co-evolutionary features of a single monomer followed by discrimination of interchain and intrachain contacts according to the tertiary structure of the monomer. We name this tool DNCON2_Inter. Allowing true-positive predictions within two residue shifts, the best average precision was obtained for the Top-L/10 predictions of 22.9% for homodimers and 17.0% for higher-order homomultimers. In some instances, especially where interchain contact densities are high, DNCON2_Inter predicted interchain contacts with 100% precision. We also developed Con_Complex, a complex structure reconstruction tool that uses predicted contacts to produce the structure of the complex. Using Con_Complex, we show that the predicted contacts can be used to accurately construct the structure of some complexes. Our experiment demonstrates that monomeric multiple sequence alignments can be used with deep learning to predict interchain contacts of homomeric proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Multiple resource use efficiency (mRUE): A new concept for ecosystem production

The resource-driven concept, which is an important school for investigating ecosystem production, has been applied for decades. However, the regulatory mechanisms of production by multiple resources remain unclear. We formulated a new algorithm model that integrates multiple resource uses to study ecosystem production and tested its applications on a water-availability gradient in semi-arid grassland. The result of our experiment showed that changes in water availability significantly affected the resources of light and nitrogen, and altered the relationships among multiple resource absorption rate (ε), multiple resource use efficiency (mRUE), and available resource (R avail ). The increased water availability suppressed ecosystem mRUE (i.e., “declining marginal returns”); The changes in mRUE had a negative effect on ε (i.e., “inverse feedback”). These two processes jointly regulated that the stimulated single resource availability would promote ecosystem production rather than suppress it, even when mRUE was reduced. This study illustrated the use of the mRUE model in exploring the coherent relationships among the key parameters on regulating the ecosystem production for future modeling, and evaluated the sensitivity of this conceptual model under different dataset properties. Furthermore, this model needs extensive validation by the ecological community before it can extrapolate this method to other ecosystems in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries

The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

A Novel Multiple-Time Scale Integrator for the Hybrid Monte Carlo Algorithm

Hybrid Monte Carlo simulations that implement the fermion action using multiple terms are commonly used. By the nature of their formulation they involve multiple integration time scales in the evolution of the system through simulation time. These different scales are usually dealt with by the Sexton-Weingarten nested leapfrog integrator. In this scheme the choice of time scales is somewhat restricted as each time step must be an exact multiple of the next smallest scale in the sequence. A novel generalisation of the nested leapfrog integrator is introduced which allows for far greater flexibility in the choice of time scales, as each scale now must only be an exact multiple of the smallest step size.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗