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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modeling the Effects of Artificial Drainage on Agriculture-dominated Watersheds using a Fully Distributed Integrated Hydrology Model: Datasets, scripts, model files

This model-data archive supports the research paper that demonstrates the integration of agricultural drainage features—specifically, narrow engineered ditches and tile drains—into a fully distributed, basin-scale integrated surface-subsurface hydrology model (ISSHM), Amanzi-ATS. The model employs innovative computational meshes aligned with agricultural ditches and incorporates the physically based Hooghoudt's drainage equation to simulate tile drainage, offering a novel strategy that enhances the accuracy of hydrological simulations.The archived dataset includes input parameters, model configurations, and select simulation outputs for the Amanzi-ATS model that successfully captured the streamflow patterns in the Portage River Watershed as validated by USGS gauge readings. Jupyter notebook for the preparation of model inputs and post-processing of outputs are also included. The model's predictive performance achieved a normalized Kling-Gupta Efficiency (KGE) of 0.81, surpassing SWAT without the necessity for site-specific calibration.The Amanzi-ATS model presented in this modeL-data archive allows for numerical experiments to explore the shifts in the flow structure under different drainage scenarios. As a tool for advancing the understanding of distributed hydrological responses and nutrient cycling, this archived model provides valuable insights for researchers, modelers, and decision-makers involved in watershed management and environmental modeling.The Watershed Workflow package is implemented in Python3. The Jupyter notebooks can be executed through multiple open-source tools, for example, Anaconda Jupyter Lab, VS Studio Code, etc. Other data files include CSV and HDF5 files, which can be read through Python scripts. The input files for the ATS model, open-source integrated hydrology, and transport model, are in XML format and can be edited in any commonly used text editors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Developing the science and technology for the Material Plasma Exposure eXperiment

Linear plasma generators are cost effective facilities to simulate divertor plasma conditions of present and future fusion reactors. They are used to address important R&D gaps in the science of plasma material interactions and towards viable plasma facing components for fusion reactors. Next generation plasma generators have to be able to access the plasma conditions expected on the divertor targets in ITER and future devices. The steady-state linear plasma device MPEX will address this regime with electron temperatures of 1–10 eV and electron densities of $10^{21}{\text{}}\!-\!10^{20}$ ${\rm m}^{-3}$. The resulting heat fluxes are about 10 MW ${\rm m}^{-2}$ . MPEX is designed to deliver those plasma conditions with a novel Radio Frequency plasma source able to produce high density plasmas and heat electron and ions separately with electron Bernstein wave (EBW) heating and ion cyclotron resonance heating with a total installed power of 800 kW. The linear device Proto-MPEX, forerunner of MPEX consisting of 12 water-cooled copper coils, has been operational since May 2014. Its helicon antenna (100 kW, 13.56 MHz) and EC heating systems (200 kW, 28 GHz) have been commissioned and 14 MW ${\rm m}^{-2}$ was delivered on target. Furthermore, electron temperatures of about 20 eV have been achieved in combined helicon and ECH heating schemes at low electron densities. Overdense heating with EBW was achieved at low heating powers. The operational space of the density production by the helicon antenna was pushed up to $1.1 \times 10^{20}$ ${\rm m}^{-3}$ at high magnetic fields of 1.0 T at the target. Finally, the experimental results from Proto-MPEX will be used for code validation to enable predictions of the source and heating performance for MPEX. MPEX, in its last phase, will be capable to expose neutron-irradiated samples. In this concept, targets will be irradiated in ORNL's High Flux Isotope Reactor and then subsequently exposed to fusion reactor relevant plasmas in MPEX.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

TH-E-BRE-06: Challenges in the Dosimetry of Flattening Filter Free Beams

Purpose: In current dosimetry protocols [AAPM TG51, IAEA TRS-389] the beam quality correction factor kQ and the water-to-air restricted mass collision stopping-power ratio SPR are related to beam quality specifiers %dd(10){sub x} respectively TPR{sub 20,10} Determining kQ and SPR using these regular beam quality specifiers for conventional accelerators (WFF) and flattening filter free accelerators (FFF) similarly could lead to systemic bias.The influence of the flattening filter on the relationship between various beam quality specifiers and SPR respectively k{sub Q} was studied using Monte Carlo simulations with realistic beam sources. Methods: All Monte Carlo simulations were performed using the BEAMnrc/EGSnrc code system. Radiation transport through nine linear accelerator heads modeled according to technical drawings given by the manufactures and a {sup 60} Co therapy source was simulated with BEAMnrc and then used as a radiation source for further simulations. FFF beam sources were implemented by removing the fattening filter from the WFF model. SPR was calculated applying the user code SPRRZnrc. The mean photon energy below the accelerator head and the mean energies of photons and electrons at the measuring point within the water phantom were calculated using FLURZnrc. Dose calculations within a small water voxel and the thimble ionization chamber PTW-31010 in a water depth of 10 cm were made using the egs-chamber code. Results: SPR and k{sub Q} as a function of fluence spectra based beam quality specifiers as well as conventional beam quality specifiers differ systematically between FFF and WFF beams. According to the results the specifier %dd(10){sub x} revealed the smallest deviation (max. 0.4%) between FFF and WFF beams. Conclusion: The results show that %dd(10){sub x} is an acceptable beam quality specifier for FFF beams. Nevertheless the results confirm the expected bias between FFF and WFF beams which must by further investigated.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Panel discussion: Challenges and improvements in accident dose analysis; Regulatory and industry perspective

Full text of publication follows. Design basis accident (DBA) analyses are one of several ways nuclear power plant licensees demonstrate, and the U.S. Nuclear Regulatory Commission (NRC) staff verifies, that the design and location of a nuclear power plant are appropriate and that the protection of health and safety of the public is maintained. In July 2000, the NRC staff issued Regulatory Guide 1.183, 'Alternative Radiological Source Terms for Evaluating Design Basis Accidents at Nuclear Power Reactors' (RG 1.183) [1]. RG 1.183 provides a method acceptable to the NRC staff for complying with the regulatory requirements contained in Title 10 of the Code of Federal Regulation (10 CFR) Section 50.67 (50.67), 'Accident source term' [2]. RG 1.183 also provides assumptions and parameters used to model postulated DBA radiological analyses for light-water reactors (LWR). Since the initial issuance of RG 1.183, the NRC staff and the nuclear power plant licensees have both gained substantial experience with the implementation of 10 CFR 50.67 and RG 1.183. Based on this experience, comments from licensees, the anticipation of licensing advanced LWRs, and new research, the NRC is developing a proposed revision to RG 1.183. This panel discussion will provide a discussion of that proposed revision, its potential impact on existing and future evaluations, and the industry perspective on the revised guidance. References: 1) USNRC, Regulatory Guide 1.183, 'Alternative Radiological Source Terms for Evaluating Design Basis Accidents at Nuclear Power Reactors,' Revision 0, U.S. Nuclear Regulatory Commission, Washington, D.C. (2000), Electronic copies are also available in ADAMS (http://www.nrc.gov/reading-rm/adams.html), under Accession No. ML003716792. 2) U.S. Code of Federal Regulations, Title 10 (Energy), Part 50 (Domestic Licensing of Production and Utilization Facilities), Section 67, (Accident source term), Office of the Federal Register, Washington, DC (1999). (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Fast Fourier transform evaluation of the Fresnel integral for gravitational-wave lensing

Gravitational waves (GWs) exhibit wave-optics effects when their wavelength is comparable to the scale of the gravitational lens. This may occur in lensing from galactic subhalos in GWs emitted by binary black-hole mergers and is gaining interest as a novel probe of dark matter. Predictions for observables in these cases ultimately rely on evaluating a Fresnel integral that quantifies the effect of lensing on the amplitude of a GW at a given frequency. However, numerical evaluation of this Fresnel integral is tricky, and several algorithms and publicly available codes that implement it have been developed. Here, we show that the dependence of this integral on the lens position can be written as a two-dimensional Fourier transform. Modern FFT techniques then enable rapid evaluation at all-sky positions simultaneously for general lenses without symmetry. Vectorization of FFT routines allows for derivatives with respect to model parameters to be obtained with only incremental additional computational cost. If the lens is axisymmetric, further speedups can be achieved with recently developed techniques for nonuniform fast Hankel transforms. To demonstrate, we make available Fresnel Integral Optimization with Nonuniform Transforms (fiona), an efficient and accurate code that is significantly faster than current methods for dense source grids, reaching 2 orders of magnitude speedups for ∼10 6 GW-emitting points. As part of FIONA , we developed code that provides vectorized nonuniform fast Hankel transforms that may have other uses (e.g., calculation of cosmological two-point correlation functions) beyond those considered here.

dark matter↗
DOE OSTI2023

Tree-based solvers for adaptive mesh refinement code $\scriptsize{FLASH}$ – IV. An X-ray radiation scheme to couple discrete and diffuse X-ray emission sources to the thermochemistry of the interstellar medium

X-ray radiation, in particular radiation between 0.1 and 10 keV, is evident from both point-like sources, such as compact objects and T-Tauri young stellar objects, and extended emission from hot, cooling gas, such as in supernova remnants. The X-ray radiation is absorbed by nearby gas, providing a source of both heating and ionization. While protoplanetary chemistry models now often include X-ray emission from the central young stellar object, simulations of star-forming regions have yet to include X-ray emission coupled to the chemo-dynamical evolution of the gas. We present an extension of the $\scriptsize{TREERAY}$ reverse ray trace algorithm implemented in the flash magnetohydrodynamic code which enables the inclusion of X-ray radiation from 0.1 keV < E γ < 100 keV, dubbed $\scriptsize{XRAYTHESPOT}$. $\scriptsize{XRAYTHESPOT}$ allows for the use of an arbitrary number of bins, minimum and maximum energies, and both temperature-independent and temperature-dependent user-defined cross-sections, along with the ability to include both point and extended diffuse emission and is coupled to the thermochemical evolution. We demonstrate the method with several multibin benchmarks testing the radiation transfer solution and coupling to the thermochemistry. Finally, we show two example star formation science cases for this module: X-ray emission from protostellar accretion irradiating an accretion disc and simulations of molecular clouds with active chemistry, radiation pressure, and protostellar radiation feedback from infrared to X-ray radiation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Radiation Source Mapping with Bayesian Inverse Methods

In this work, we present a method to map the spectral and spatial distributions of radioactive sources using a limited number of detectors. Locating and identifying radioactive materials is important for border monitoring, in accounting for special nuclear material in processing facilities, and in cleanup operations following a radioactive material spill. Most methods to analyze these types of problems make restrictive assumptions about the distribution of the source. In contrast, the source mapping method presented here allows an arbitrary three-dimensional distribution in space and a gamma peak distribution in energy. To apply the method, the problem is cast as an inverse problem where the system’s geometry and material composition are known and fixed, while the radiation source distribution is sought. A probabilistic Bayesian approach is used to solve the resulting inverse problem since the system of equations is ill-posed. The posterior is maximized with a Newton optimization method. The probabilistic approach also provides estimates of the confidence in the final source map prediction. A set of adjoint, discrete ordinates flux solutions, obtained in this work by the Denovo code, is required to efficiently compute detector responses from a candidate source distribution. These adjoint fluxes form the linear mapping from the state space to the response space. The test of the method’s success is simultaneously locating a set of 137 Cs and 60 Co gamma sources in a room. This test problem is solved using experimental measurements that we collected for this purpose. Because of the weak sources available for use in the experiment, some of the expected photopeaks were not distinguishable from the Compton continuum. However, by supplanting 14 flawed measurements (out of a total of 69) with synthetic responses computed by MCNP, the proof-of-principle source mapping was successful. The locations of the sources were predicted within 25 cm for two of the sources and 90 cm for the third, in a room with an ~4-x 4-m floor plan. Finally, the predicted source intensities were within a factor of ten of their true value.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2019

Multiphysics approach to plasma neutron source modelling at the JET tokamak

A novel multiphysics methodology for the computation of realistic plasma neutron sources has been developed. The approach is based on state-of-the-art plasma transport and neutron spectrum calculations, coupled with a Monte Carlo neutron transport code, bridging the gap between plasma physics and neutronics. In the paper two JET neutronics tokamak models are used to show the application of the developed plasma neutron sources and validate them. Diagnostic data for the record JET D discharge 92436 are used as input for the TRANSP code, modelling neutron emission in two external plasma heating scenarios, namely using only neutral beam injection and a combination of the latter and ion cyclotron resonance heating. Neutron spectra, based on plasma transport results, are computed using the DRESS code. The developed PLANET code package is employed to generate plasma neutron source descriptions and couple them with the MCNP code. The effects of using the developed sources in neutron transport calculations on the response of JET neutron diagnostic systems is studied and compared to the results obtained with a generic plasma neutron source. It is shown that, although there are significant differences in the emissivity profiles, spectra shape and anisotropy between the neutron sources, the integral response of the time-resolved ex-vessel neutron detectors is largely insensitive to source changes, with major relative deviations of up to several percent. However it is calculated that, because of the broadening of neutron spectra as a consequence of external plasma heating, larger differences may occur in activation of materials which have threshold reactions located at DD neutron peak energies. The PLANET plasma neutron source computational methodology is demonstrated to be suitable for detailed neutron source effect studies on JET during DT experiments and can be applied to ITER analyses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Design and numerical characterization of a crossover EBIS

For the investigation of highly charged ions, a crossover EBIS (XEBIS) was developed at the University of Frankfurt. In contrast to conventional EBIS/T devices the compression of the electron beam is achieved by electrostatic focusing to a crossover point in the interaction region. This concept allows a compact and simple design. Simulations performed with EGUN show a perveance of 2.1×10{sup −7} A/V{sup 3/2} for the realized gun system. In the interaction region the electron beam has a density of around 10 A/cm{sup 2} and a minimum radius of 0.15 mm. The XEBIS has a total length of 112 mm with a trap length of 26 mm. It is designed for electron beam energies of up to 6 keV/q. The storage capacity of the trap region is in the order of 1×10{sup 8} charges. Charge state breeding studies with CBSIM indicate for the noble gases as maximal achievable charge state Ar{sup 16+}, Kr{sup 30+} and Xe{sup 35+}. Thus ion beam currents of around 2.04 nA assuming 50 Hz repetition rate can be expected. The emittance of the extracted beam is approximated to 8 mm mrad. After completion of the construction phase, the XEBIS will be installed for first performance investigations at a dedicated test bench, equipped with a fast Faraday Cup (FC), a retarding field spectrometer, a luminescence screen and optical diagnostics. Subsequently the XEBIS will serve as source for highly charged ions at different experimental setups.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

SU-G-201-13: Investigation of Dose Variation Induced by HDR Ir-192 Source Global Shift Within the Varian Ring Applicator Using Monte Carlo Methods

Purpose: The Varian tandem and ring applicators are used to deliver HDR Ir-192 brachytherapy for cervical cancer. The source path within the ring is hard to predict due to the larger interior ring lumen. Some studies showed the source could be several millimeters different from planned positions, while other studies demonstrated minimal dosimetric impact. A global shift can be applied to limit the effect of positioning offsets. The purpose of this study was to assess the necessities of implementing a global source shift using Monte Carlo (MC) simulations. Methods: The MCNP5 radiation transport code was used for all MC simulations. To accommodate TG-186 guidelines and eliminate inter-source attenuation, a BrachyVision plan with 10 dwell positions (0.5cm step sizes) was simulated as the summation of 10 individual sources with equal dwell times for simplification. To simplify the study, the tandem was also excluded from the MC model. Global shifts of ±0.1, ±0.3, ±0.5 cm were then simulated as distal and proximal from the reference positions. Dose was scored in water for all MC simulations and was normalized to 100% at the normalization point 0.5 cm from the cap in the ring plane. For dose comparison, Point A was 2 cm caudal from the buildup cap and 2 cm lateral on either side of the ring axis. With seventy simulations, 108 photon histories gave a statistical uncertainties (k=1) <2% for (0.1 cm)3 voxels. Results: Compared to no global shift, average Point A doses were 0.0%, 0.4%, and 2.2% higher for distal global shifts, and 0.4%, 2.8%, and 5.1% higher for proximal global shifts, respectively. The MC Point A doses differed by < 1% when compared to BrachyVision. Conclusion: Dose variations were not substantial for ±0.3 cm global shifts, which is common in clinical practice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Application of Monte Carlo code SHIFT for MSBR dose rate calculations

This paper presents a study that applied the Monte Carlo code SHIFT to calculate the radiological environment within a detailed Molten Salt Breeder Reactor (MSBR) model. It represents one of the first applications of the SHIFT code in stand-alone simulations for non-light water reactors to help demonstrate the code's potential uses in the design, licensing, and operation of advanced reactors. The radiological conditions of the MSBR were modeled when the reactor is at two different operation modes: normal full power and a drained state. The Forward Weighted-Consistent Adjoint Driven Importance Sampling (FW-CADIS) hybrid method in SHIFT was applied successfully to calculate the ex-core neutron and gamma dose rates for the MSBR at full power. Neutron and gamma dose rates within the drain cell were also calculated for the MSBR at the drained state by integrating the source terms obtained from an ORIGEN-S depletion calculation into the SHIFT simulation. The results indicate that in the drained state, the delayed gammas from the depleted fuel salt are the main contributors to the dose rates. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Moment Tensor Inversion Toolkit

The MTINV toolkit (2002-present) is a collection of computer codes and applications written to invert for the moment tensor of a seismic source given the three components of ground motion recorded at regional seismic stations (e.g., Ichinose et al., 2003). The computer codes and workflow are organized to generate moment tensor solutions for a range of source depths and origin times because of the trade-off between these two quantities. The metric used is the variance reduction and variance reduction modulated by the percent double-couple to determine the best-fit moment-tensor solution. We can solve for a deviatoric moment tensor with a constraint added for no isotropic component although this constraint can be lifted for estimating the full moment tensor like mining collapses or explosion sources.

Ichinose, GeneA↗
DOE OSTI2017

Recent Improvements To CINDER2008 and Activation Analysis Tools

CINDER2008 is a transmutation code that calculates induced radioactivity for either reactor- or accelerator-driven radiation sources. Several Perl scripts have been developed to treat multi-cell problems in combination with either the radiation transport code MCNPX or a special version of MCNPX that writes residual nuclide tallies from model-based physics directly in the MCNPX output file. These scripts simplify the preparation of CINDER input, and can use CINDER output to prepare the source term for a subsequent MCNPX run to calculate dose rates due to activated material. In addition, these scripts support calculations with the transmutation codes SP-FISPACT and ORIHET-3. A number of improvements have been made to CINDER, its data libraries, and the Perl scripts, including (1) substantial corrections to the data libraries, (2) inclusion of recent revisions to USDOE HC-2/HC-3 thresholds and the corresponding thresholds for regulatory bodies in other countries, (3) the ability to run the CINDER accident analysis tool through the script input file, and (4) an easier way to write the script input file when treating a large number of cells. Some features of running CINDER and a number of example problems are discussed.

Micklich, Bradley J.↗
DOE OSTI2021

Dose Rate Analysis of the WCS Consolidated Interim Storage Facility

This report describes a confirmatory calculation for a proposed consolidated interim storage facility (CISF) to support the US Nuclear Regulatory Commission’s review of the license application submitted by the Interim Storage Partners. The scope of this report is limited to an assessment of the annual dose from direct radiation associated with Phase 1 of the Waste Control Specialists (WCS) CISF and the determination of the minimum controlled area boundary based on the 10 CFR 72.104 limit of 25 mrem annual dose to the whole body. The confirmatory dose rate calculations used the source term and shielding calculation capabilities of the SCALE 6.2.3 computer code system. The calculation method employed in the confirmatory calculations uses a detailed Monte Carlo radiation transport simulation from source to dose rate. This method differs from the two-step method used in the safety analysis report (SAR), which requires determination of the photon and neutron energy and angular distributions on the cask external surface and then the use of this surface source in a new radiation transport calculation to determine dose rate as a function of distance from the storage facility. A simulation was made using the complete site geometry (all casks present) but with only one cask containing source, and a total of 467 independent calculations were performed to obtain the dose rate maps produced by each storage cask. Basic input data and assumptions used in the SAR (e.g., cask design parameters and design basis assembly characteristics) were used in this confirmatory calculation for consistency with the SAR. Local atmospheric conditions for skyshine calculations were simulated using US standard atmosphere data, which describe average air temperature, pressure, and density as a function of altitude. The determined minimum required distances from the WCS Phase 1 CISF to a contour defined by the 25 mrem annual dose limit were approximately 623 m (0.387 miles) in the N-NE direction, 594 m (0.369 miles) in the SSW direction, and 533 m (0.331 miles) in the E-SE direction and the W-NW direction. The annual dose results of the confirmatory calculation are in relatively good agreement with the annual dose values presented in the WCS SAR. The annual dose produced by the Phase 1 CISF at the nearest site boundary, 0.75 miles away from the CISF, was estimated by this study to be approximately 6.02E-02 ± 2.0E-04 mrem, which is significantly smaller than the 25 mrem annual dose limit provided in 10 CFR 72.104. The SAR annual dose rate value for the nearest site boundary was 7.52E-2 mrem, which included 7.73E-03 mrem due to postulated leakage of the FO-, FC-, and FF-canisters. A comparison with the dose rate values reported in the SAR for 16 detector locations, D1 through D16, on the protected area boundary is also included in this report. This comparison shows that the SAR determined higher annual dose values for detectors D1 through D14 by 12% to 45% and lower annual dose values for detectors D15 and D16 by 18% and 8%, respectively, as compared with this ORNL confirmatory calculation. Sensitivity studies have been performed to support a comprehensive review of the application. In these studies, the effects on dose rate of the modeled air volume, density, and humidity were analyzed. The sensitivity calculations showed that the air volume used in the Monte Carlo simulations was adequate and that a larger air volume would not further increase the dose rate due to skyshine contributions. The sensitivity analysis showed that simulation of local atmospheric conditions is important for the accuracy of dose rate estimates at large distances from the facility. Air humidity was demonstrated to have negligible effects on dose rate values for the simulated local atmospheric conditions.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

Morpheus Spectral Counter: A computational tool for label-free quantitative mass spectrometry using the Morpheus search engine

Label-free quantitative MS based on the Normalized Spectral Abundance Factor (NSAF) has emerged as a straightforward and robust method to determine the relative abundance of individual proteins within complex mixtures. Here, we present Morpheus Spectral Counter (MSpC) as the first computational tool that directly calculates NSAF values from output obtained from Morpheus, a fast, open-source, peptide-MS/MS matching engine compatible with high-resolution accurate-mass instruments. NSAF has distinct advantages over other MS-based quantification methods, including a higher dynamic range as compared to isobaric tags, no requirement to align and re-extract MS1 peaks, and increased speed. MSpC features an easy to use graphic user interface that additionally calculates both distributed and unique NSAF values to permit analyses of both protein families and isoforms/proteoforms. MSpC determinations of protein concentration were linear over several orders of magnitude based on the analysis of several high-mass accuracy datasets either obtained from PRIDE or generated with total cell extracts spiked with purified Arabidopsis 20S proteasomes. Lastly, the MSpC software was developed in C# and is open sourced under a permissive license with the code made available at http://dcgemperline.github.io/Morpheus_SpC/.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation

Estimating the thermochemical properties of systems is important in many fields such as material science and catalysis. The Python multiscale thermochemistry toolbox (pMuTT) is a Python software library developed to streamline the conversion of ab-initio data to thermochemical properties using statistical mechanics, to perform thermodynamic analysis, and to create input files for kinetic modeling software. Its open-source implementation in Python leverages existing scientific codes, encourages users to write scripts for their needs, and allows the code to be expanded easily. The core classes developed include a statistical mechanical model in which energy modes can be included or excluded to suit the application, empirical models for rapid thermodynamic property estimation, and a reaction model to calculate kinetic parameters or changes in thermodynamic properties. In addition, pMuTT supports other features, such as Brønsted–Evans–Polanyi (BEP) relationships, coverage effects, and ab-initio phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A solution for 40 K interference from K internal to the human body, in an underground high sensitivity whole body counter at the Waste Isolation Pilot Plant, Carlsbad, NM, USA

The objective of the present work is to find a solution for the interference arising from 1461 keV photons emitted by 40 K in natural K internal to the human body in the detection of 241 Am and 210 Pb activities at the level of 37 mBq (1 pCi). The response of a broad energy Ge (BEGe) reference crystal to 1461 keV photons was simulated using GEANT4 code. Simulations were performed for a point source without and with shielding, as well as for a Bottle Manikin Absorption (BOMAB) phantom in the shielded whole-body counting chamber (WBC). The WBC facility is located underground at the Waste Isolation Pilot Plant, Carlsbad, NM, USA. The simulation results were discussed with regards to the interference in detecting the 241 Am and 210 Pb at the level of 37 mBq (1 pCi). The specific conclusion is that the interference counts from 40 K activity at the natural levels present in the human body in typical clinical settings were found to be greater than the 210 Pb and 241 Am signal counts from 37 mBq (1 pCi), when a 38.1 mm diameter, 25.4 mm thick BEGe reference crystal was used. Our solution for minimizing the interference to the desired precision at the specified levels was found by sacrificing the broad energy response of the counting system.

40K gamma-ray interference↗