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At least 109 records · Page 6

Reactive Monte Carlo sampling with an ab initio potential

We present the first application of reactive Monte Carlo in a first-principles context. The algorithm samples in a modified NVT ensemble in which the volume, temperature, and total number of atoms of a given type are held fixed, but molecular composition is allowed to evolve through stochastic variation of chemical connectivity. We discuss general features of the method, as well as techniques needed to enhance the efficiency of Boltzmann sampling. Finally, we compare the results of simulation of NH{sub 3} to those of ab initio molecular dynamics (AIMD). We find that there are regions of state space for which RxMC sampling is much more efficient than AIMD due to the “rare-event” character of chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Combination of Rejection Sampling with Biased Probability Density Sampling (with Special Comments on MCNP "Cookie Cutter" Rejection)

Sampling from biased probability densities and rejection sampling are both very common Monte Carlo techniques. As far as I know, the combination of sampling from a biased density and rejection sampling has not been developed. This note develops the theory for sampling from a biased density and then accepting or rejecting that sampling.

97 MATHEMATICS AND COMPUTING↗

Mars Sample Recovery Helicopter: Rotorcraft to Retrieve the First Samples from the Martian Surface

The Mars Sample Return Mission (MSR) will carry the next set of Mars helicopters, Sample Recovery Helicopters (SRHs), to the Martian surface. After successfully demonstrating extraterrestrial flight in 2021, Ingenuity has acted as a “scout” for the Perseverance rover while the rover gathers samples of Martian soil. In 2028, the MSR mission will launch a lander and two Ingenuity-sized SRHs to retrieve these samples. These will be the first samples of the Martian surface delivered to Earth. The SRH project will maintain heritage from Ingenuity’s design when possible. However, several key changes must be made, including a ground mobility system, a robotic arm for tube manipulation, and the ability to carry the weight of a science payload (the sample tubes). In addition, the onboard software and cameras will be upgraded, and the rotor radius will be increased. Furthermore, new rotor performance and flight dynamics models and thorough characterization of vehicle limits will be required. The new vehicle design will be described, as well as validation and verification efforts to date.

Rotorcraft↗

Sample Tube Sealing for Future Proposed Mars Sample Return Missions

A key premise of a proposed Sample Caching Rover, a crucial element of the proposed Mars Sample Return (MSR) campaign, is that the samples could be packaged and left on Mars for an extended period of time (at least five Mars years) without loss of scientific value (Fig. 1). The MEPAG E2E-iSAG (2011) concluded that the single most important factor in preserving the scientific integrity of the samples during the interval between their collection and their analysis is effective sealing of the samples.

sample integrity↗

Microstructure selection in thin-sample directional solidification of an Al-Cu alloy: In situ X-ray imaging and phase-field simulations

We study microstructure selection during directional solidification of a thin metallic sample. We combine in situ X-ray radiography of a dilute Al-Cu alloy solidification experiments with three-dimensional phase-field simulations. We explore a range of temperature gradient G and growth velocity V and build a microstructure selection map for this alloy. We investigate the selection of the primary dendritic spacing Lambda and tip radius rho. While rho shows a good agreement between experimental measurements and dendrite growth theory, with rho similar to V-1/2, Lambda is observed to increase with V (partial derivative Lambda/partial derivative V > 0), in apparent disagreement with classical scaling laws for primary dendritic spacing, which predict that partial derivative Lambda/partial derivative V <0. We show through simulations that this trend inversion for Lambda(V) is due to liquid convection in our experiments, despite the thin sample configuration. We use a classical diffusion boundary-layer approximation to semi-quantitatively incorporate the effect of liquid convection into phase-field simulations. This approximation is implemented by assuming complete solute mixing outside a purely diffusive zone of constant thickness that surrounds the solid-liquid interface. This simple method enables us to quantitatively match experimental measurements of the planar morphological instability threshold and primary spacings over an order of magnitude in V. We explain the observed inversion of partial derivative Lambda/partial derivative V by a combination of slow transient dynamics of microstructural homogenization and the influence of the sample thickness.

36 MATERIALS SCIENCE↗

Quantitative phase analysis of challenging samples using neutron powder diffraction. Sample #4 from the CPD QPA round robin revisited

Here, quantitative phase analysis (QPA) using neutron powder diffraction more often than not involves non-ambient studies where no sample preparation is possible. The larger samples and penetration of neutrons versus X-rays makes neutron diffraction less susceptible to inhomogeneity and large grain sizes, but most well-characterized QPA standard samples do not have these characteristics. Sample #4 from the International Union of Crystallography Commission on Powder Diffraction QPA round robin was one such sample. Data were collected using the POWGEN time-of-flight (TOF) neutron powder diffractometer and analysed together with historical data from the C2 diffractometer at Chalk River. The presence of magnetic reflections from Fe 3 O 4 (magnetite) in the sample was an additional consideration, and given the frequency at which iron-containing and other magnetic compounds are present during in-operando studies their possible impact on the accuracy of QPA is of interest. Additionally, scattering from thermal diffuse scattering in the high- Q region (<0.6 Å) accessible with TOF data could impact QPA results during least-squares because of the extreme peak overlaps present in this region. Refinement of POWGEN data was largely insensitive to the modification of longer d -spacing reflections by magnetic contributions, but the constant-wavelength data were adversely impacted if the magnetic structure was not included. A robust refinement weighting was found to be effective in reducing quantification errors using the constant-wavelength neutron data both where intensities from magnetic reflections were ignored and included. Results from the TOF data were very sensitive to inadequate modelling of the high- Q (low d -spacing) background using simple polynomials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Flexible sample environment for high resolution neutron imaging at high temperatures in controlled atmosphere

In high material penetration by neutrons allows for experiments using sophisticated sample environments providing complex conditions. Thus, neutron imaging holds potential for performing in situ nondestructive measurements on large samples or even full technological systems, which are not possible with any other technique. Our paper presents a new sample environment for in situ high resolution neutron imaging experiments at temperatures from room temperature up to 1100 degrees C and/or using controllable flow of reactive atmospheres. The design also offers the possibility to directly combine imaging with diffraction measurements. Design, special features, and specification of the furnace are described. In addition, examples of experiments successfully performed at various neutron facilities with the furnace, as well as examples of possible applications are presented. Our work covers a broad field of research from fundamental to technological investigations of various types of materials and components.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm

Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run microseconds or longer simulations using femtoseconds time steps. While there are several existing methods to overcome this timescale barrier and efficiently sample thermodynamic and/or kinetic properties, problems remain in regard to being able to sample un- known systems, deal with high-dimensional space of collective variables, and focus the computational effort on slow timescales. Hence, in this work, a new sampling method, called the “Concurrent Adaptive Sampling (CAS) algorithm,” has been developed to tackle these three issues and efficiently obtain conformations and pathways. The method is not constrained to use only one or two collective variables, unlike most reaction coordinate-dependent methods. Instead, it can use a large number of collective vari- ables and uses macrostates (a partition of the collective variable space) to enhance the sampling. The exploration is done by running a large number of short simula- tions, and a clustering technique is used to accelerate the sampling. In this paper, we introduce the new methodology and show results from two-dimensional models and bio-molecules, such as penta-alanine and triazine polymer

59 BASIC BIOLOGICAL SCIENCES↗

Spectral variability of a sample of extreme variability quasars and implications for the MgII broad-line region

We present new Gemini/GMOS optical spectroscopy of 16 extreme variability quasars (EVQs) that dimmed bymore than 1.5mag in the g band between the Sloan Digital Sky Survey (SDSS) and the Dark Energy Survey epochs (separated by a few years in the quasar rest frame). These EVQs are selected from quasars in the SDSS Stripe 82 region, covering a redshift range of 0.5 < z < 2.1. Nearly half of these EVQs brightened significantly (by more than 0.5 mag in the g band) in a few years after reaching their previous faintest state, and some EVQs showed rapid (non-blazar) variations of greater than 1-2 mag on time-scales of only months. To increase sample statistics, we use a supplemental sample of 33 EVQs with multi-epoch spectra from SDSS that cover the broad Mg II lambda 2798 line. Leveraging on the large dynamic range in continuum variability between the multi-epoch spectra, we explore the associated variations in the broad MgII line, whose variability properties have not been well studied before. The broad MgII flux varies in the same direction as the continuum flux, albeit with a smaller amplitude, which indicates at least some portion of Mg II is reverberating to continuum changes. However, the full width at half-maximum (FWHM) of Mg II does not vary accordingly as continuum changes for most objects in the sample, in contrast to the case of the broad Balmer lines. Using the width of broad MgII to estimate the black hole mass with single epoch spectra therefore introduces a luminosity-dependent bias.

79 ASTRONOMY AND ASTROPHYSICS↗

Broad Genomic Sampling Reveals a Smut Pathogenic Ancestry of the Fungal Clade Ustilaginomycotina

Ustilaginomycotina is home to a broad array of fungi including important plant pathogens collectively called smut fungi. Smuts are biotrophs that produce characteristic perennating propagules called teliospores, one of which, Ustilago maydis , is a model genetic organism. Broad exploration of smut biology has been hampered by limited phylogenetic resolution of Ustilaginiomycotina as well as an overall lack of genomic data for members of this subphylum. In this study, we sequenced eight Ustilaginomycotina genomes from previously unrepresented lineages, deciphered ordinal-level phylogenetic relationships for the subphylum, and performed comparative analyses. Unlike other Basidiomycota subphyla, all sampled Ustilaginomycotina genomes are relatively small and compact. Ancestral state reconstruction analyses indicate that teliospore formation was present at the origin of the subphylum. Divergence time estimation dates the divergence of most extant smut fungi after that of grasses (Poaceae). However, we found limited conservation of well-characterized genes related to smut pathogenesis from U. maydis , indicating dissimilar pathogenic mechanisms exist across other smut lineages. The genomes of Malasseziomycetes are highly diverged from the other sampled Ustilaginomycotina, likely due to their unique history as mammal-associated lipophilic yeasts. Despite extensive genomic data, the phylogenetic placement of this class remains ambiguous. Although the sampled Ustilaginomycotina members lack many core enzymes for plant cell wall decomposition and starch catabolism, we identified several novel carbohydrate active enzymes potentially related to pectin breakdown. Finally, ~50% of Ustilaginomycotina species-specific genes are present in previously undersampled and rare lineages, highlighting the importance of exploring fungal diversity as a resource for novel gene discovery.

59 BASIC BIOLOGICAL SCIENCES↗

Deterministic Linear Time for Maximal Poisson‐Disk Sampling using Chocks without Rejection or Approximation

Abstract We show how to sample uniformly within the three‐sided region bounded by a circle, a radial ray, and a tangent, called a “chock.” By dividing a 2D planar rectangle into a background grid, and subtracting Poisson disks from grid squares, we are able to represent the available region for samples exactly using triangles and chocks. Uniform random samples are generated from chock areas precisely without rejection sampling. This provides the first implemented algorithm for precise maximal Poisson‐disk sampling in deterministic linear time. We prove O(n · M(b) log b), where n is the number of samples, b is the bits of numerical precision and M is the cost of multiplication. Prior methods have higher time complexity, take expected time, are non‐maximal, and/or are not Poisson‐disk distributions in the most precise mathematical sense. We fill this theoretical lacuna.

Mitchell, Scott A.↗

Solvent hold tank sample results for MCU-15-802-803-804-805-806-807 August monthly sample

Savannah River National Laboratory (SRNL) received one set of Solvent Hold Tank (SHT) samples (MCU-15-802-803-804-805-806-807), pulled on 08/31/2015 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-15-802-803-804-805-806-807 indicated a low concentration (~ 45 % of nominal) of the suppressor (TiDG) and a slightly lower than nominal concentration of the modifier (Cs-7SB) in the solvent. The extractant (MaxCalix) concentration was at its nominal value. Based on this current monthly sample, the levels of TiDG, MaxCalix, and modifier were sufficient for continuing operation without adding a trim during that time but it is recommended that an addition of TiDG, modifier and Isopar™L should be made in the next few months. This monthly sample’s rheology, as determined by Hydrogen Nuclear Magnetic Resonance (H-NMR), is consistent with the rheology of the standard NGS solvent made in the lab (Scratch solvent 5/14/2014). No impurities above the 1000 ppm level were found in this solvent by the Semi-Volatile Organic Analysis (SVOA). No impurities were observed in the Hydrogen Nuclear Magnetic Resonance (HNMR). In addition, up to 16.7 micrograms of mercury per gram of solvent (or 14 μg/mL) was detected in this sample. The laboratory will continue to monitor the quality of the solvent in particular for any new impurities or degradation of the solvent components.

36 MATERIALS SCIENCE↗

Characterization of the March 2017 tank 10 surface sample (combination of HTF-10-17-30 AND HTF-10-17-31) and variable depth sample (combination of HTF-10-17-32 and HTF-10-17-33)

Two surface samples (HTF-10-17-30 and HTF-10-17-31) and two variable depth samples (HTF-10-17-32 and HTF-10-17-33) were collected from SRS Tank 10 during March 2017 and submitted to SRNL for characterization. At SRNL, the two surface samples were combined in one container, the two variable depth samples (VDSs) were combined in another container, and then the two composite samples were each characterized by a series of physical, ionic, radiological, and elemental analysis methods. The surface sample composite was characterized primarily for Tank Farm corrosion control purposes, while the VDS composite was characterized primarily for Tank Closure Cesium Removal (TCCR) purposes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Complete Light-curve Sample of Spectroscopically Confirmed SNe Ia from Pan-STARRS1 and Cosmological Constraints from the Combined Pantheon Sample

Here, we present optical light curves, redshifts, and classifications for 365 spectroscopically confirmed Type Ia supernovae (SNe Ia) discovered by the Pan-STARRS1 (PS1) Medium Deep Survey. We detail improvements to the PS1 SN photometry, astrometry, and calibration that reduce the systematic uncertainties in the PS1 SN Ia distances. We combine the subset of 279 PS1 SNe Ia (0.03 < z < 0.68) with useful distance estimates of SNe Ia from the Sloan Digital Sky Survey (SDSS), SNLS, and various low-z and Hubble Space Telescope samples to form the largest combined sample of SNe Ia, consisting of a total of 1048 SNe Ia in the range of 0.01 < z < 2.3, which we call the Pantheon Sample. When combining Planck 2015 cosmic microwave background (CMB) measurements with the Pantheon SN sample, we find Ω m = 0.307 ± 0.012 and w = -1.026 ± 0.041 for the wCDM model. When the SN and CMB constraints are combined with constraints from BAO and local H 0 measurements, the analysis yields the most precise measurement of dark energy to date: w 0 = -1.007 ± 0.089 and w α = -0.222 ± 0.407 for the w 0 w α CDM model. Tension with a cosmological constant previously seen in an analysis of PS1 and low-z SNe has diminished after an increase of 2× in the statistics of the PS1 sample, improved calibration and photometry, and stricter light-curve quality cuts. We find that the systematic uncertainties in our measurements of dark energy are almost as large as the statistical uncertainties, primarily due to limitations of modeling the low-redshift sample. This must be addressed for future progress in using SNe Ia to measure dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗

Introduction to Mars Sample Handling Workshop Series: Overview of Mars Sample Hazard Analysis

Samples returned from Mars should be contained and treated as though potentially hazardous until proven otherwise If sample containment cannot be verified en route to Earth, the sample and spacecraft should either be sterilized in space or not returned to Earth. Integrity of sample containment should be maintained through reentry and transfer to a receiving facility. Controlled distribution of unsterilized materials should only occur if analyses determine the sample not to contain a biological hazard. Planetary protection measures adopted for the first sample return should not be relaxed for subsequent missions without thorough scientific review and concurrence by an appropriate independent body

Rummel, John D.↗

Thermal design of the sample handling assembly in the sampling and caching subsystem on the Mars 2020 rover

The Mars 2020 Rover is scheduled to land on Mars on February 18, 2021. One of the primary mission objectives for the Mars 2020 Rover is to collect a set of Martian regolith samples for potential future return to Earth. Regolith and rock samples will be collected and placed into sample tubes using a coring drill, located at the end of a large Robotic Arm, on the outside of the rover. Filled sample tubes will be transferred from the outside of the Rover into the Adaptive Caching Assembly (ACA), located inside the Rover chassis, via the Bit Carousel. Once the filled sample tube is brought into the ACA, the Sample Handling Assembly (SHA) will transfer it to all of the internal processing stations of the ACA for volume assessment, sealing and finally drop-off on the Martian surface. The ACA is a volume within the rover chassis that is not temperature-controlled. Actuators inside the SHA and its End Effector (EE) must be warmed to above -55°C and -25°C, respectively, prior to use. This paper discusses the thermal design of the SHA that uses heaters and temperature sensors to warm up and maintain the temperature-sensitive arm components within temperature limits during operation. Thermal performance predictions for Mars surface operations are also presented.

Lee, Chern-Jiin↗

Thresholds of Temperature and Time for Mars Sample Return: Final Report of The Mars Sample Return Temperature-Time Tiger Team

The time-temperature tiger team (T4) was chartered by NASA and ESA to evaluate the risks to the scientific return of the MSR samples if they are exposed to temperatures between +30 and +60 ⁰C for different amounts of time. This team consists of 13 scientists, who were selected based on their scientific background to represent the scientific disciplines that are expected to be the ones that will be the most affected if such heating were to happen. The expertise of the team will help to understand whether exposing the MSR samples to temperatures between +30 and +60 ⁰C will pose any risk to the sample integrity and therefore, to future scientific investigations. Key processes identified by the T4 were: the release of volatiles by desorption and sublimation and release from condensed phases (interiors, decomposition, dehydration); chemical reactions including gas-gas and gas-solid; deliquescence of hygroscopic salts; acid/base interactions (potential for extreme pH conditions); aqueous redox reactions, isotopic exchange (aqueous phases, minerals, gasses, organic phases); condensation and freezing (in the after-heating cooling phase) and interactions with the sample tube materials. There is potential for multiple interactions and overlapping effects. For inorganic materials and the records they represent, over both long time scales (hours to days) and short time scales (minutes to hours) no temperature excursion above +30 °C could be accommodated without loss of science (Figure 1.1). While there will be some robust constituents (feldspars, quartz, pyroxenes, etc.) that are unaffected, there will also be some less robust constituents (salts, phyllosilicates, radicals, etc.) that are affected across all temperature ranges ≤60 °C. For organic materials, in particular organic biosignatures, the risks reflect that preservation is reliant on a number of processes, and a change in one component within a sample tube can affect another. For organic materials, over long timescales of hours to days no temperature excursion above +30 °C could be accommodated without loss of science, but over shorter time scales (minutes to hours), raising the temperature to 40 °C could be manageable without major disruption to science, whereas temperatures above 40 °C would lead to significant losses. The consideration of these findings by the MSR team will help to maintain the fidelity of samples returned from Mars in the future and maximize scientific return when analyzed in Earth laboratories.

Mark A Sephton↗

Solid phase sampling device and methods for point-source sampling of polar organic analytes

Sampling devices for sampling an aqueous source (e.g., field testing of ground water) for multiple different analytes are described. Devices include a solid phase extraction component for retention of a wide variety of targeted analytes. Devices include analyte derivatization capability for improved extraction of targeted analytes. Thus, a single device can be utilized to examine a sample source for a wide variety of analytes. Devices also include an isotope dilution capability that can prevent error introduction to the sample analysis and can correct for sample loss and degradation from the point of sampling until analysis as well as correction for incomplete or poor derivatization reactions. The devices can be field-deployable and rechargeable.

Boggess, Andrew J.↗