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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry

An “Open Access”-like mass spectrometric platform to fully utilize the simplicity of the manual open port sampling interface for rapid characterization of unprocessed samples by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The in-house developed integrated software with a simple, small and relatively low-cost mass spectrometry system introduced here fills this void. Software was developed to operate the mass spectrometer, to collect and process mass spectrometric data files, to build a database and to classify samples using such a database. These tasks were accomplished via the vendorprovided software libraries. Sample classification based on spectral comparison utilized the spectral contrast angle method. As a result, using the developed software platform near real-time sample classification is exemplified using a series of commercially available blue ink rollerball pens and vegetable oils. In the case of the inks, full scan positive and negative ion ESI mass spectra were both used for database generation and sample classification. For the vegetable oils, full scan positive ion mode APCI mass spectra were recorded. The overall accuracy of the employed spectral contrast angle statistical model was 95.3% and 98% in case of the inks and oils, respectively, using leave-one-out cross-validation. In conclusion, this work illustrates that an open port sampling interface/mass spectrometer combination, with appropriate instrument control and data processing software, is a viable direct liquid extraction sampling and analysis system suitable for the non-expert user and near real-time sample classification via database matching.

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

Light stop mass limits from Higgs rate measurements in the MSSM: Is MSSM electroweak baryogenesis still alive after all?

We investigate the implications of the Higgs rate measurements from Run 1 of the LHC for the mass of the light scalar top partner (stop) in the Minimal Supersymmetric Standard Model (MSSM). We focus on light stop masses, and we decouple the second, heavy stop and the gluino to the multi-TeV range in order to obtain a Higgs mass of ~125 GeV. We derive lower mass limits for the light stop within various scenarios, taking into account the effects of a possibly light scalar tau partner (stau) or chargino on the Higgs rates, of additional Higgs decays to undetectable “new physics”, as well as of non-decoupling of the heavy Higgs sector. Under conservative assumptions, the stop can be as light as 123 GeV. Relaxing certain theoretical and experimental constraints, such as vacuum stability and model-dependent bounds on sparticle masses from LEP, we find that the light stop mass can be as light as 116 GeV. Lastly, our indirect limits are complementary to direct limits on the light stop mass from collider searches and have important implications for electroweak baryogenesis in the MSSM as a possible explanation for the observed matter-antimatter asymmetry of the Universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Detecting kinematic boundary surfaces in phase space: particle mass measurements in SUSY-like events

We critically examine the classic endpoint method for particle mass determination, focusing on difficult corners of parameter space, where some of the measurements are not independent, while others are adversely affected by the experimental resolution. In such scenarios, mass differences can be measured relatively well, but the overall mass scale remains poorly constrained. Using the example of the standard SUSY decay chain q ~ →χ ~ 0 2 →ℓ ~ →χ ~ 0 1 , we demonstrate that sensitivity to the remaining mass scale parameter can be recovered by measuring the two-dimensional kinematical boundary in the relevant three-dimensional phase space of invariant masses squared. We develop an algorithm for detecting this boundary, which uses the geometric properties of the Voronoi tessellation of the data, and in particular, the relative standard deviation (RSD) of the volumes of the neighbors for each Voronoi cell in the tessellation. We propose a new observable, Σ¯ , which is the average RSD per unit area, calculated over the hypothesized boundary. We show that the location of the Σ¯ maximum correlates very well with the true values of the new particle masses. Our approach represents the natural extension of the one-dimensional kinematic endpoint method to the relevant three dimensions of invariant mass phase space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Top-quark mass measurement in the all-hadronic $ t\overline{t} $ decay channel at $ \sqrt{s}=8 $ TeV with the ATLAS detector

The top-quark mass is measured in the all-hadronic top-antitop quark decay channel using proton-proton collisions at a centre-of-mass energy of √s=8 TeV with the ATLAS detector at the CERN Large Hadron Collider. The data set used in the analysis corresponds to an integrated luminosity of 20.2 fb – 1 . The large multi-jet background is modelled using a data-driven method. We obtained the top-quark mass from template fits to the ratio of the three-jet to the dijet mass. The three-jet mass is obtained from the three jets assigned to the top quark decay. And from these three jets the dijet mass is obtained using the two jets assigned to the W boson decay. The top-quark mass is measured to be 173.72 ± 0.55 (stat.) ± 1.01 (syst.) GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Chemical Mass Shifts in a Digital Linear Ion Trap as Analytical Identity of o-, m-, and p-Xylene

Chemical mass shifts between isomeric ions of o-, m-, and p-xylene were measured using a digital linear ion trap, and the directions and values of the shifts were found to be correlated to the collision cross sections of the isomers. Both forward and reverse scans were used and the chemical shifts for each pair of isomers in scans of opposite directions were in opposite signs. Using different voltage settings (namely the voltage dividing ratio-VDR) of the ion trap allows adding high order field components in the quadrupole field and results in larger chemical mass shifts. The differential chemical mass shift which combined the shifts from forward and reverse scans doubled the amount of chemical shift, e.g., 0.077 Th between o- and p-xylene, enough for identification of the type of isomer without using an additional ion mobility spectrometer. The feature of equal and opposite chemical mass shifts also allowed to null out the chemical mass shift by calculating the mean m/z value between the two opposite scans and remove or reduce the mass error caused by chemical mass shift. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Microstructural changes and mass transport in cement-based materials: A modeling approach

Highlights: • Concept to relate microstructural changes, mass transport, and chemical reactions in cement-based materials is presented. • Multi-physics modeling approach utilizing an extended version of the PNP equation and the geochemical code IPHREEQC. • Case studies indicate significant changes in mass transport properties due to alterations in the microstructure. • Microstructural changes depend on exposure and interactions between chemical reactions, pore structure, and mass transport. A generic modeling framework is presented to relate microstructural changes, i.e. changes in the pore volume distribution and phase assemblage, and mass transport in cement-based materials. The modeling framework accounts for mass transport and chemical equilibrium between ions in the pore solution and solid hydrates by means of an extended version of the Poisson-Nernst-Planck equation, in which the chemical equilibrium is solved by the external geochemical code IPHREEQC. Results of numerical studies concerning carbonation and leaching of a cement-based material indicate significant changes in mass transport properties due to chemical reactions leading to alterations in the microstructure. The resulting highly non-linear (both spatial and temporal) microstructural changes are thereby depending on the exposure and indicate that interactions between chemical reactions, pore structure changes, and mass transport have to be accounted for as a whole.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Precision masses for studies of the astrophysical r process

Half of the elements heavier than iron (Z > 26) are thought to be created through the astrophysical r process, whereby nuclides are produced via a rapid series of nuclear reactions that are postulated to occur in high temperature and neutron density environments such as supernovae or merging neutron stars. The nucleosynthetic path that describes the sequence of reactions through the chart of nuclides strongly depends on the neutron-separation energies of the nuclei. Until recently, however, almost all of these neutron-rich nuclei were not within reach of accelerator facilities, and therefore simulations of the r process had to rely on mass models for input into the calculations. Now, with the advent of facilities such as CARIBU at Argonne National Laboratory, the masses of many nuclides along the r-process path can be determined precisely with Penning trap mass spectrometers coupled to these facilities. More than 70 nuclides have been measured with the Canadian Penning Trap mass spectrometer alone in the past year, which overlap and complement results from other Penning trap mass spectrometers, and first calculations with these new masses suggest the timescale of the r process through the tin isotopes is delayed much more strongly than mass models would suggest.

Clark, Jason↗
DOE OSTI2016

Coupled thermal-hydrological-mechanical behavior of rock mass surrounding a high-temperature thermal energy storage cavern at shallow depth

The present study is aimed at numerically examining the thermal-hydrological-mechanical (THM) processes within the rock mass surrounding a cavern used for thermal energy storage (TES). We considered a cylindrical rock cavern with a height of 50 m and a radius of 10 m storing thermal energy of 350ºC as a conceptual TES model and simulated its operation for 30 years using THM coupled numerical modeling. At first, the insulator performance was not considered for the purpose of investigating the possible coupled THM behavior of the surrounding rock mass; then, the effects of an insulator were examined for different insulator thicknesses. The key concerns were focused on the hydro-thermal multiphase flow and heat transport in the rock mass around the thermal storage cavern, the effect of evaporation of rock mass, thermal impact on near the ground surface and the mechanical behavior of the surrounding rock mass. It is shown that the rock temperature around the cavern rapidly increased in the early stage and, consequently, evaporation of groundwater occurred, raising the fluid pressure. However, evaporation and multiphase flow did not have a significant effect on the heat transfer and mechanical behavior in spite of the high-temperature (350ºC) heat source. The simulations showed that large-scale heat flow around a cavern was expected to be conductiondominated for a reasonable value of rock mass permeability. Thermal expansion as a result of the heating of the rock mass from the storage cavern led to a ground surface uplift on the order of a few centimeters and to the development of tensile stress above the storage cavern, increasing the potentials for shear and tensile failures after a few years of the operation. Finally, the analysis showed that high tangential stress in proximity of the storage cavern can some shear failure and local damage, although large rock wall failure could likely be controlled with appropriate insulators and reinforcement.

58 GEOSCIENCES↗
DOE OSTI2012

Computed Tomography-Based Anatomic Assessment Overestimates Local Tumor Recurrence in Patients With Mass-like Consolidation After Stereotactic Body Radiotherapy for Early-Stage Non-Small Cell Lung Cancer

Purpose: To investigate pulmonary radiologic changes after lung stereotactic body radiotherapy (SBRT), to distinguish between mass-like fibrosis and tumor recurrence. Methods and Materials: Eighty consecutive patients treated with 3- to 5-fraction SBRT for early-stage peripheral non-small cell lung cancer with a minimum follow-up of 12 months were reviewed. The mean biologic equivalent dose received was 150 Gy (range, 78-180 Gy). Patients were followed with serial CT imaging every 3 months. The CT appearance of consolidation was defined as diffuse or mass-like. Progressive disease on CT was defined according to Response Evaluation Criteria in Solid Tumors 1.1. Positron emission tomography (PET) CT was used as an adjunct test. Tumor recurrence was defined as a standardized uptake value equal to or greater than the pretreatment value. Biopsy was used to further assess consolidation in select patients. Results: Median follow-up was 24 months (range, 12.0-36.0 months). Abnormal mass-like consolidation was identified in 44 patients (55%), whereas diffuse consolidation was identified in 12 patients (15%), at a median time from end of treatment of 10.3 months and 11.5 months, respectively. Tumor recurrence was found in 35 of 44 patients with mass-like consolidation using CT alone. Combined with PET, 10 of the 44 patients had tumor recurrence. Tumor size (hazard ratio 1.12, P=.05) and time to consolidation (hazard ratio 0.622, P=.03) were predictors for tumor recurrence. Three consecutive increases in volume and increasing volume at 12 months after treatment in mass-like consolidation were highly specific for tumor recurrence (100% and 80%, respectively). Patients with diffuse consolidation were more likely to develop grade {>=}2 pneumonitis (odds ratio 26.5, P=.02) than those with mass-like consolidation (odds ratio 0.42, P=.07). Conclusion: Incorporating the kinetics of mass-like consolidation and PET to the current criteria for evaluating posttreatment response will increase the likelihood of correctly identifying patients with progressive disease after lung SBRT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

Time-of-Flight Mass Measurements of Exotic Nuclei

Atomic masses play an important role in nuclear physics and astrophysics. The need of experimental mass values for unstable nuclides has triggered the development of a wide range of mass measurement techniques, with devices installed at many laboratories around the world. We have implemented a time-of-flight magnetic-rigidity (TOF-B ) technique at the National Superconducting Cyclotron Laboratory (NSCL) that includes a position measurement for magnetic rigidity corrections and uses the A1900 separator and the S800 spectrograph. We performed a successful first experiment measuring masses of neutron-rich isotopes in the region of Z 20 30, important for calculations of processes occurring in the crust of accreting neutron stars. The masses of 16 nuclei were determined, for 61V, 63Cr, 66Mn, and 74Ni for the first time, with atomic mass excesses of 30.510(890) MeV, 35.280(650) MeV, 36.900(790) MeV, and 49.210(990) MeV, respectively. The mass resolution achieved was 1.8 10 4.

Matos, M.↗
DOE OSTI2025

Accurate models of the added mass force of a uniform random distribution of spherical particles or bubbles

The added mass force resulting from the acceleration of a body in a fluid is of fundamental and practical interest in dispersed multiphase flows. Euler–Lagrange (EL) and Euler–Euler (EE) simulations require closure terms for the added mass force in order to accurately couple the conserved variables between phases. Presently, a more thorough understanding of the added mass force in a multi-particle system is developed based on potential flow resulting in a resistance matrix formulation analogous to Stokesian dynamics. This formulation is then used to generate a dataset of added mass resistance matrices for large systems of randomly generated particles. This methodology is used to create a volume fraction corrected binary model for predicting the added mass force in large systems as well as generate statistics of the added mass force in such systems. This work provides clarification to the theory of the added mass force for particle clouds, and modelling options that may be implemented in existing EL and EE codes.

42 ENGINEERING↗
DOE OSTI2022

Effects of Molecular Size on Resolution in Charge Detection Mass Spectrometry

Instrumental resolution of Fourier transform-charge detection mass spectrometry instruments with electrostatic ion trap detection of individual ions depends on the precision with which ion energy is determined. Energy can be selected using ion optic filters or from harmonic amplitude ratios (HARs) that provide Fellgett’s advantage and eliminate the necessity of ion transmission loss to improve resolution. Unlike the ion energy-filtering method, the resolution of the HAR method increases with charge (improved S/N) and thus with mass. An analysis of the HAR method with current instrumentation indicates that higher resolution can be obtained with the HAR method than the best resolution demonstrated for instruments with energy-selective optics for ions in the low MDa range and above. However, this gain is typically unrealized because the resolution obtainable with molecular systems in this mass range is limited by sample heterogeneity. Here, this phenomenon is illustrated with both tobacco mosaic virus (0.6–2.7 MDa) and AAV9 (3.7–4.7 MDa) samples where mass spectral resolution is limited by the sample, including salt adducts, and not by instrument resolution. Nevertheless, the ratio of full to empty AAV9 capsids and the included genome mass can be accurately obtained in a few minutes from 1× PBS buffer solution and an elution buffer containing 300+ mM nonvolatile content despite extensive adduction and lower resolution. Empty and full capsids adduct similarly indicating that salts encrust the complexes during late stages of droplet evaporation and that mass shifts can be calibrated in order to obtain accurate analyte masses even from highly salty solutions.

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

Development of Steady-State and Dynamic Mass and Energy Constrained Neural Networks for Distributed Chemical Systems Using Noisy Transient Data

The paper presents the development of algorithms for mass and energy constrained neural network models that can exactly conserve the overall mass and energy of distributed chemical process systems, even though the noisy transient data used for optimal model training violate the same. In contrast to approximately satisfying mass and energy balance constraints of a system by soft penalization of objective function, algorithms have been developed for solving equality-constrained nonlinear optimization problems, thus providing the guarantee of exactly satisfying the system mass and energy conservation laws. For developing dynamic mass-energy constrained network models for distributed systems, hybrid series and parallel dynamic-static neural networks have been leveraged. The developed algorithms for solving both the training and forward problems are validated using both steady-state and dynamic data in the presence of various noise characteristics. The developed data-driven algorithms are flexible to exactly satisfy mass and energy balance constraints for dynamic chemical processes if the system holdup information is available. The proposed network structures and algorithms are applied to the development of data-driven lumped and distributed models of an adiabatic superheater/reheater system, a nonisothermal continuous stirred tank reactor, as well as an electrically heated plug-flow reactor system where one form of energy gets transformed to another. It has been observed that the mass-energy constrained neural networks yield a root mean squared error of <1% with respect to the system truth for the case studies evaluated in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Mass Conservation Relaxed (MCR) LSTM Model for Streamflow Simulation Across CONUS

The recent development of the physics-aware Mass-Conserving Long Short-Term Memory network (MC-LSTM) provides an alternative to other data-driven Deep Learning (DL) models in hydrology. Mass-Conserving Long Short-Term Memory incorporates mass conservation directly into the LSTM architecture. Despite the theoretical advancements, studies have reported a surprisingly limited performance of the MC-LSTM in streamflow simulation. We hypothesize that such a limitation is due to the unrealistic mass conservation scheme in MC-LSTM, which overlooks unobserved incoming water fluxes beyond precipitation. As an attempt to verify this hypothesis, we propose a Mass Conservation Relaxed LSTM (MCR-LSTM), which incorporates a bi-directional mass relaxation (MR) component to account for potential incoming water fluxes beyond precipitation. We train and test the proposed MCR-LSTM model across 531 watersheds in the contiguous United States (CONUS) against three baseline models: the Sacramento Soil Moisture Accounting, LSTM, and MC-LSTM. Our results show that MCR-LSTM outperforms MC-LSTM despite its underperformance compared to LSTM. Specifically, MCR-LSTM's advantage over MC-LSTM is mainly seen in the Plains and Western U.S., where the newly incorporated MR component better simulates water loss and suggests the likely existence of additional incoming water fluxes beyond precipitation, respectively. The novelty and contribution of this study are twofold: firstly, it introduces an alternative physics-aware DL tool (i.e., MCR-LSTM) in hydrology with higher accuracy in specific regions compared to MC-LSTM. Secondly, it provides a diagnosis of regions where strict, precipitation-based mass conservation constraints may be unrealistic in streamflow simulation.

deep learning↗
DOE OSTI2026

High-precision measurement of the W boson mass with the CMS experiment

In the standard model of particle physics, the masses of the W and Z bosons, the carriers of the weak interaction, are uniquely related. A precise determination of their masses is important because quantum loops of heavy, undiscovered particles could modify this relationship. Although the Z mass is known to the remarkable precision of 22 parts per million (2.0 MeV), the W mass is known much less precisely. A global fit to measured electroweak observables predicts the W mass with 6 MeV uncertainty [1$-$3]. Reaching a comparable experimental precision would be a sensitive and fundamental test of the standard model, made even more urgent by a recent challenge to the global fit prediction by a measurement from the CDF Collaboration at the Fermilab Tevatron collider [4]. Here we report the measurement of the W mass by the CMS Collaboration at the CERN LHC, based on a large data sample of $W \to \mu \nu$ events collected in 2016 at the proton-proton collision energy of 13 TeV. The measurement exploits a high-granularity maximum likelihood fit to the kinematic properties of muons produced in W decays. By combining an accurate determination of experimental effects with marked in situ constraints of theoretical inputs, we reach a precise measurement of the W mass, of 80 360.2 $\pm$ 9.9 MeV, in agreement with the standard model prediction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A universal language for finding mass spectrometry data patterns

Despite being information rich, the vast majority of untargeted mass spectrometry data are underutilized; most analytes are not used for downstream interpretation or reanalysis after publication. The inability to dive into these rich raw mass spectrometry datasets is due to the limited flexibility and scalability of existing software tools. Here, in this study, we introduce a new language, the Mass Spectrometry Query Language (MassQL), and an accompanying software ecosystem that addresses these issues by enabling the community to directly query mass spectrometry data with an expressive set of user-defined mass spectrometry patterns. Illustrated by real-world examples, MassQL provides a data-driven definition of chemical diversity by enabling the reanalysis of all public untargeted metabolomics data, empowering scientists across many disciplines to make new discoveries. MassQL has been widely implemented in multiple open-source and commercial mass spectrometry analysis tools, which enhances the ability, interoperability and reproducibility of mining of mass spectrometry data for the research community.

Damiani, Tito [Czech Academy of Sciences (CAS), Pr↗
DOE OSTI2013

An approach toward quantification of organic compounds in complex environmental samples using high-resolution electrospray ionization mass spectrometry

Quantitative analysis of individual compounds in complex mixtures using high-resolution electrospray ionization mass spectrometry (HR-ESI-MS) is complicated by differences in the ionization efficiencies of analyte molecules in the mixture, resulting in signal suppression during ionization. However, the ability to obtain concentration estimates of compounds in an environmental sample is important for data interpretation and comparison. We introduce an approach for estimating mass concentrations of analytes observed in a multicomponent mixture by HR-ESI-MS, without prior separation. The approach relies on a calibration of the instrument using appropriate standards added to the mixture of studied analytes. An illustration of how the proposed calibration can be applied in practice is provided for aqueous extracts of isoprene photooxidation organic aerosol, with multifunctional organic acids standards. We show that the observed ion sensitivities in ESI-MS are positively correlated with the “adjusted mass,” defined as a product of the molecular mass and the H/C ratio in the molecule (adjusted mass = H/C x molecular mass). The correlation of the observed ESI sensitivity with adjusted mass is justified by considering trends of the physical and chemical properties of organic compounds that affect ionization in the positive ion mode, i.e., gas-phase basicity, polarizability, and molecular size.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Coupling of an atmospheric pressure microplasma ionization source with an Orbitrap Fusion Lumos Tribrid 1M mass analyzer for ultra-high resolution isotopic analysis of uranium

The coupling of a combined atomic and molecular (CAM) ionization source, the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma to an Orbitrap Fusion Lumos Tribrid 1M mass spectrometer is described as a significant step towards the elimination of isobaric interferences in elemental/isotopic mass spectrometry. The developed setup permits broadband, elemental mass spectra to be easily acquired at a mass resolution (m/Δm) of 500 000. A new ion source housing and integrated control system provide enhanced stability and sensitivity of the microplasma ion source in comparison to the previous designs. Detailed evaluation of the ion sampling parameters provided insight into differences with other Orbitrap platforms leading to a 5-fold increase in resolution in elemental/isotopic analysis. The roles of data acquisition/ion processing parameters were evaluated with regards to the precision and accuracy of 235 U/ 238 U isotope ratios. Significantly, the precision of those measurements improves as a function of pre-set mass resolution up to a value of 1 000 000, where a precision of 0.086% RSD is obtained for uranium concentrations of 100 ng mL− 1 . Analytical response curves (log–log), acquired for the two uranium isotopes at a resolution of 120 000 were linear (R 2 = 0.9969) over more than 5 orders of magnitude, with limits of detection of 1 pg mL −1 for U. Based on 60 μL injection volumes, this represents a mass of 70 fg 235 U. These figures of merit satisfy International Target Values (ITVs) for Measurement Uncertainties in Safeguarding Nuclear Materials set by the International Atomic Energy Agency (IAEA). Ultimately, and totally unique from beam-type instruments, the move to the higher-resolution Orbitrap platform provides all of the benefits of high mass resolution, with no penalties in sensitivity, precision, or dynamic range for uranium analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗