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At least 1,045 records · Page 58

Maneuver Design and Calibration for the Genesis Spacecraft

Genesis is the fifth mission selected as part of NASA's Discovery Program. The objective of Genesis is to collect solar wind samples for a period of approximately two years while in a halo orbit about the Earth-Sun L I point. At the end of this period, the samples are to be returned to a specific recovery point on the Earth for subsequent analysis. This goal has never been attempted before and presents a formidable challenge in terms of mission design and operations, particularly planning and execution of propulsive maneuvers. To achieve a level of cost-effectiveness consistent with a Discovery-class mission, the Genesis spacecraft design was adapted to the maximum extent possible from designs used on earlier missions, such as Mars Global Surveyor (MGS) and Stardust, another sample collection mission. The spacecraft design for Genesis is shown. Spin stabilization was chosen for attitude control, in lieu of three-axis stabilization, with neither reaction wheels nor accelerometers included. This precludes closed-loop control of propulsive maneuvers and implies that any attitude changes, including spin changes and precessions, will behave like translational propulsive maneuvers and affect the spacecraft trajectory. Moreover, to minimize contamination risk to the samples collected, all thrusters were placed on the side opposite the sample collection canister. The orientation and characteristics of thrusters are indicated. For large maneuvers (>2.5 m/s), two 5 lbf thrusters will be used for delta v, with precession to the burn attitude, followed by spin-up from 1.6 to 10 rpm before the burn and spin down to 1.6 rpm afterwards, then precession back to the original spin attitude. For small maneuvers (<2.5 m/s), no spin change is needed and four 0.2 lbf thrusters are used for Av. Single or double 360 deg. precession changes are required whenever the desired delta v falls inside the two-way turn circle (about 0.4 m/s) based on the mass properties, spin rate and lever arm lengths based on thruster locations. In such instances, delta v resulting from spacecraft precession cannot be used effectively as a component of the desired delta v, and must therefore be removed by precessing at least one complete revolution around the turn circle. To eliminate cross-track execution errors, a second revolution in the opposite direction would also be performed. This paper will address the design of propulsive maneuvers in light of the aforementioned challenges and other constraints. Maneuver design will be performed jointly by the Navigation Team at JPL and the Spacecraft Team at LMA, based on the process indicated . Typical maneuver timelines will be presented which address considerations introduced by attitude changes. These include nutation, which is introduced by precessing or spinning down and must be given sufficient time to damp out prior to execution of subsequent events, as well as sun and earth pointing constraints, which must be considered to ensure sufficient spacecraft power and to minimize telecommunications interruptions, respectively. The paper will include a description of how individual propulsive maneuvers are resolved into components to account for delta v from translational burns and spacecraft attitude changes required to carry out such maneuvers. Contributions to maneuver delta v arising from attitude changes, based on mass properties for the period just after launch, are indicated. Similar curves will be presented spanning all mission phases from launch through return. A set of closed-form equations for resolving maneuver components, base on a specific delta v required for correction or deterministic changes to the spacecraft trajectory will be presented, as well. In addition to nominal maneuvers, special calibration maneuvers are planned to improve open-loop modeling of maneuvers and to reduce execution errors. Uncalibrated execution errors are indicated. Such errors could be reduced by 50% or more over the course of the mission. Special calibrations are of particular importance for the return leg of the mission, since the sample canister must be returned to a specific location within the Utah Test and Training Range (UTTR) for mid-air retrieval. An entry angle tolerance of no less than +/- 0.08 deg. is required to achieve this objective. Biasing of the final return maneuvers coupled with a specific maneuver mode to use a series of well-characterized spin changes to effect these maneuvers is part of the current Genesis baseline mission plan. Another important objective of calibrations is to better characterize precession maneuvers. Such maneuvers are part of most propulsive maneuvers, but are also required periodically to maintain sun-pointing for power or daily during solar-wind pointing during collection periods. Although relatively small, such maneuvers will have a significant cumulative impact on orbit determination, particularly in the halo portion of the mission. The current mission design also calls for three stationkeeping maneuvers during each halo orbit of approximately six months duration. These stationkeeping maneuvers may be sufficiently small that single or double 360 deg. precession changes may be required. Because there are no accelerometers on board the spacecraft, calibration can only be performed with the aid of ground-based radiometric tracking. To establish a high degree of accuracy in characterizing the magnitude of burns, the spacecraft spin axis should be along the line of sight to the Earth, providing Doppler measurements with <1 mm/sec accuracy in S-Band. Emission constraints allow such alignment only during certain portions of the mission when the Earth-spacecraft-sun geometry is favorable. The impact of precessions, or burns at times when geometry is not favorable, can be assessed by reconstruction of the spacecraft trajectory using tracking arcs of several days before and after the event.

Williams, Kenneth E.↗

Petrologic constraints on the pressure, temperature, time and composition of the Martian interior

Petrologic analysis of surface samples has been used to deduce pressure and temperature conditions existing in the crust and upper mantle at specific times in the Earth's history, as well as to estimate the chemical and mineralogical composition of the crust and upper mantle. The same techniques can be applied to samples of the Martian surface to provide P, T, time and composition constraints of the Martian interior. Estimates of P and T conditions existing at a given time would, in turn, provide strong constraints on the thermal evolution of Mars. Knowledge of the chemical and mineralogical composition of the Martian interior is of fundamental importance in assessing the early history of the solar system. A general petrological approach is outlined, describing the kinds of sample required, summarizing current understanding of the Martian interior based on experimental petrology, and outlining some of the important experiments needed to allow a full petrologic interpretation of Martian samples.

Holloway, John R.↗

Neutron imaging analysis using jupyter Python notebook

Abstract Independently of the image modality (x-rays, neutrons, etc), image data analysis requires normalization, a preprocessing step. While the normalization can sometimes easily be generalized, the analysis is, in most cases, specific to an experiment and a sample. Although many tools (MATLAB, ImageJ, VG Studio…) offer a large collection of pre-programmed image analysis tools, they usually require a learning step that can be lengthy depending on the skills of the end user. We have implemented Jupyter Python notebooks to allow easy and straightforward data analysis, along with live interaction with the data. Jupyter notebooks require little programming knowledge and the steep learning curve is bypassed. Most importantly, each notebook can be tailored to a specific experiment and sample with minimized effort. Here, we present the pros and cons of the main methods to analyse data and show the reason why we have found that Jupyter Python notebooks are well suited for imaging data processing, visualization and analysis.

Bilheux, Jean-Christophe (ORCID:0000000321726487)↗

ROSAT Observations of a Complete Nearby Sample of Low Luminosity Radio Galaxies

We are studying the X-ray emission in a sample of nearby radio galaxies. The X-rays probe several important components: (1) the active galactic nuclei; (2) the interstellar medium of the host galaxy; and (3) the intergalactic or intracluster medium through which the jets propagate. The interaction of the radio plasma with the hot ambient gas will allow us to constrain the properties of the environments and the energetics of the radio source propagation. We have made excellent progress reducing the ROSAT new and archival data on our complete sample of nearby radio galaxies. The data reduction has taken longer than originally anticipated because we have identified bubbles of x-ray emission around many of the central galaxies and we have been exploring many different methodologies for assuring the results are robust before we publish and complete our interpretation. We have now begun the final phases of the work, with a draft paper under construction and a planned for submission date of early 2001. This work comprises 1/3 of the thesis work of a graduate student and will be the final phase in the completion of the thesis.

Baum, Stefi↗

Grover-QAOA for 3-SAT: quadratic speedup, fair-sampling, and parameter clustering

Abstract The SAT problem is a prototypical NP-complete problem of fundamental importance in computational complexity theory with many applications in science and engineering; as such, it has long served as an essential benchmark for classical and quantum algorithms. This study shows numerical evidence for a quadratic speedup of the Grover Quantum Approximate Optimization Algorithm (G-QAOA) over random sampling for finding all solutions to 3-SAT (All-SAT) and Max-SAT problems. G-QAOA is less resource-intensive and more adaptable for these problems than Grover’s algorithm, and it surpasses conventional QAOA in its ability to sample all solutions. We show these benefits by classical simulations of many-round G-QAOA on thousands of random 3-SAT instances. We also observe G-QAOA advantages on the IonQ Aria quantum computer for small instances, finding that current hardware suffices to determine and sample all solutions. Interestingly, a single-angle-pair constraint that uses the same pair of angles at each G-QAOA round greatly reduces the classical computational overhead of optimizing the G-QAOA angles while preserving its quadratic speedup. We also find parameter clustering of the angles. The single-angle-pair protocol and parameter clustering significantly reduce obstacles to classical optimization of the G-QAOA angles.

Zhang, Zewen (ORCID:000000032258613X)↗

The Influence of Mineralogy on Recovering Organic Acids from Mars Analogue Materials Using the One-Pot Derivatization Experiment on the Sample Analysis at Mars(SAM) Instrument Suite

The search for complex organic molecules on Mars, including important biomolecules such as amino acids and carboxylic acids, will require a chemical extraction and a derivatization step to transform these organic compounds into species that are sufficiently volatile to be detected by gas chromatography mass spectrometry (GCMS). We have developed a ''one-pot'' extraction and chemical derivatization protocol using N-methyl-N-(tert-butyldimethylsilyl) trifluoroacetamide (MTBSTFA) and dimethylformamide (DMF) for the Sample Analysis at Mars (SAM) experiment instrument suite on NASA's the Mars Science Laboratory (MSL) mission. The temperature and duration of the derivatization reaction, pre-concentration of chemical derivatives, and gas chromatographic separation parameters have been optimized under SAM instrument design constraints. MTBSTFA/DMF extraction and derivatization at 300 1C for several minutes of a variety of terrestrial Mars analog materials facilitated the detection of amino acids and carboxylic acids in a surface soil sample collected from the Atacama Desert and a carbonate-rich stromatolite sample from Svalbard. However, the rapid reaction of MTBSTFA with water in several analog materials that contained high abundances of hydrated minerals, and the possible deactivation of derivatized compounds by iron oxides, as detected by XRD/XRF using the CheMin field unit Terra, proved to be highly problematic for the direct extraction of organics using MTBSTFA. The combination of pyrolysis and two different wet-chemical derivatization methods employed by SAM should enable a wide range of organic compounds to be detected by GCMS if present on Mars.

MSL↗

Rapid simulations of hyperspectral near-field images of three-dimensional heterogeneous surfaces

The scattering-type scanning near-field optical microscope (s-SNOM) has emerged as a powerful tool for resolving nanoscale inhomogeneities in laterally heterogeneous samples. However, most analytical models used to predict the scattering near-field signals are assuming homogenous landscapes (bulk materials), resulting in inconsistencies when applied to samples with more complex configurations. In this work, we combine the point-dipole model (PDM) to the finite-element method (FEM) to account for the lateral and vertical heterogeneities while keeping the computation time manageable. Full images, spectra, or hyperspectral line profiles can be simulated by calculating the self-consistent dipole radiation demodulated at higher harmonics of the tip oscillation, mimicking real experimental procedures. Using this formalism, we clarify several important yet puzzling experimental observations in near-field images on samples with rich typography and complex material compositions, heterostructures of two-dimensional material flakes, and plasmonic antennas. The developed method serves as a basis for future investigations of nano-systems with nontrivial topography.

36 MATERIALS SCIENCE↗

Machine Vision for High Precision Volume Measurement Applied to Levitated Containerless Materials Processing

By combining the best practices in optical dilatometry with new numerical methods, a high-speed and high precision technique has been developed to measure volume of levitated, containerlessly processed samples with sub- pixel resolution. Containerless processing provides the ability to study highly reactive materials without the possibility of contamination affecting thermo-physical properties. Levitation is a common technique used to isolate a sample as it is being processed. Noncontact optical measurement of thermo-ophysical properties is very important as traditional measuring methods cannot be used. Modern, digitally recorded images require advanced numerical routines to recover the sub-pixel locations of sample edges and, in turn produce high precision measurements.

Bradshaw, R. C.↗

Crystallographic Characterization of Extraterrestrial Materials by Energy-Scanning X-ray Diffraction

We have continued our long-term project using X-ray diffraction to characterize a wide range of extraterrestrial samples. The stationary sample method with polychromatic X-rays is advantageous because the irradiated area of the sample is always same and fixed, meaning that all diffraction spots occur from the same area of the sample, however, unit cell parameters cannot be directly obtained by this method though they are very important for identification of mineral and for determination of crystal structures. In order to obtain the cell parameters even in the case of the sample stationary method, we apply energy scanning of a micro-beam of monochromatic SR at SPring-8.

Hagiya, Kenji↗

Ubiquitous Presence of Sodium-Bearing Magnesium Phosphate in CI Chondritic Materials

The discovery that the asteroid Ryugu samples returned by the JAXA Hayabusa2 spacecraft are chemically and mineralogically nearly identical to CI chondrites has made us re-recognize the importance of CI chondrites in the early solar system [e.g., 1]. These CI chondritic materials have undergone strong aqueous alteration in their parent bodies, resulting in the formation of abundant Mg-Fe phyllosilicates along with other altered minerals such as carbonates, magnetite, and pyrrhotite. Initial and subsequent AO analyses of the Ryugu samples have found that they are brecciated on the mm~μm scale and that a small amount of forsterite and other primary minerals survive in some of the brecciated clasts with evidence of less degrees of aqueous alteration (“less altered clast”) [e.g., 1]. In addition, these less altered clasts contain a rare Na-bearing Mg phosphate that is still poorly characterized. Despite the analytical attempt to identify its mineral species, their identity has not been clarified yet. These rare Mg phosphates could be one of the key phases to understanding the evolution of CI chondritic bodies since a similar Na-bearing Mg phosphate has been reported from the asteroid Bennu sample returned by the NASA OSIRIS REx mission, and the importance of these materials has been suddenly highlighted. Since the initial analysis of the Ryugu sample, we have been paying attention to these Mg phosphates in CI chondrites as well as Ryugu samples, and here we report the present results on their mineralogical analysis.

T Mikouchi↗

Tracking radioactivity content in the spent fuel pool in PWRS - 15150

Over the last decade, significant progress has been made in managing radioisotopes generated in the PWR primary systems. These include limiting the use of cobalt containing materials, along with improved fuel performance and zinc injection to passivate the corrosion layers to limit the accumulation of Co-58 and Co-60 on primary coolant surfaces. Attention here is directed to the spent fuel pool where accumulation of spent fuel and activated material represents a growing source of mobile radioactivity supplemented with periodic exchanges of water from the reactor cooling system. Characterization of this source is increasingly important to effective management of disposal options. This paper examines the radioactive resin source term as determined from routine sampling of the coolant and fuel pool liquids. Targeted resin stream sampling and radiochemical analyses conducted at Diablo Canyon serve to inform and provide context for this examination. This examination is supplemented with computer modelling using the DW James Consulting computer program, 3R-SCAN. At most operating plants daily reactor coolant samples are counted using gamma spectroscopy and recorded. These samples serve to track fuel performance and maintain water chemistry. A secondary use for this data is to maintain a day to day tracking of releases of radioisotopes important to waste disposal. Given the coolant concentrations, plant operating history, and corroborative mathematical models and sampling, accumulation of these radioisotopes in coolant cleanup system ion-exchangers can be predicted. Fuel pool sampling is less frequent, but at the same time, things change more slowly there. The fuel pool contains about ten times the volume of the reactor coolant but its cleanup system process rate is comparable to reactor coolant letdown, i.e. 5.047 - 8.833 liters per second [lps] (80-140 gallons per minute [gpm]). A spent fuel pool clean-up demineralizer flow rate is typically about 5.047 lps (80 gpm). Concentrations of longer lived radioisotopes in the spent fuel pool can be comparable to those in reactor coolant. Releases of corrosion products and fission products from the stored fuel occur at a low rate but given the overall inventory can be significant. Recognized scaling factor ratios, particularly those to Co-60, are skewed by the aging of the material in the pool. An additional consideration stems from refueling operations themselves. Prior to refueling, it is common practice to conduct a forced oxidation of the corrosion films within the reactor. This spikes the activity within the reactor coolant. Most of this activity is removed by the reactor coolant purification system prior to removing the reactor head. This paper examines the accumulation of activity in the fuel pool purification ion exchange resins and how it impacts the overall classification of those ion exchange resins. The following discussion focuses on the transport of nickel and cobalt isotopes particularly as it relates to determination of Ni-63 which has become increasingly prominent in disposal classification. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Nitrogen enrichment suppresses other environmental drivers and homogenizes salt marsh leaf microbiome

Microbial community assembly is affected by a combination of forces that act simultaneously, but the mechanisms underpinning their relative influences remain elusive. This gap strongly limits our ability to predict human impacts on microbial communities and the processes they regulate. Here, we experimentally demonstrate that increased salinity stress, food web alteration and nutrient loading interact to drive outcomes in salt marsh fungal leaf communities. Both salinity stress and food web alterations drove communities to deterministically diverge, resulting in distinct fungal communities. Increased nutrient loads, nevertheless, partially suppressed the influence of other factors as determinants of fungal assembly. Using a null model approach, we found that increased nutrient loads enhanced the relative importance of stochastic over deterministic divergent processes; without increased nutrient loads, samples from different treatments showed a relatively (deterministic) divergent community assembly whereas increased nutrient loads drove the system to more stochastic assemblies, suppressing the effect of other treatments. These results demonstrate that common anthropogenic modifications can interact to control fungal community assembly. As a result, our results suggest that when the environmental conditions are spatially heterogeneous (as in our case, caused by specific combinations of experimental treatments), increased stochasticity caused by greater nutrient inputs can reduce the importance of deterministic filters that otherwise caused divergence, thus driving to microbial community homogenization.

54 ENVIRONMENTAL SCIENCES↗

Demonstration and Validation of a Portable Raman Sensor for In-Situ Detection and Monitoring of Perchlorate (ClO 4 - )

Costs for environmental analysis and monitoring are increasing at a rapid rate and represent a significant percentage of the total and future remedial expenses at many U.S. Department of Defense (DoD) contaminated sites. It has been reported that about 30 to 40% of the remediation budget is usually spent on long-term monitoring (LTM), of which a large percentage represents laboratory analytical costs. Energetics such as perchlorate (ClO 4 - ) are among the most frequently detected contaminants in groundwater and surface water at or near military installations due to their persistence and mobility. Currently, the standard protocol entails collecting samples in the field, packaging them, and shipping them overnight to a designated laboratory for analysis. This process requires significant sample preparation and handling, and analytical results may not be available for several days to weeks. In this project, we developed and demonstrated a portable Raman sensor based on surface enhanced Raman scattering (SERS) technology to detect ClO 4 - in contaminated water. We summarize major accomplishments as follows: • A SERS sensor based on elevated gold (Au) nano-ellipse dimer architectures was designed and developed for ClO 4 - with a detection limit of ~10 -6 M (or 100 μg/L); The performance of these sensors was evaluated and optimized through variation of their geometric characteristics (i.e., dimer aspect ratio, dimer separation, etc.). • Large-scale commercial production of SERS substrate sensors via nanoimprinting by Nanova Inc. and Nanoimprint lithography (NIL) technology was successfully demonstrated. This is a substantial step forward toward the commercialization of the SERS sensors and may potentially lead to significantly reduced fabrication costs of SERS substrates. • Commercially produced SERS sensors were demonstrated to detect ClO 4 - at levels above 10 -6 M using a portable Raman analyzer. The performance of the commercial SERS sensors for ClO 4 - detection in the presence and absence of interferences was determined for a series of standard solutions. Sulfate (SO 4 2- ) was found to exhibit the greatest interference for the anions tested, which included Cl-, NO 3 - , and SO 4 2- . • Field demonstration of the portable Raman sensor with commercially produced SERS substrates was completed at two Department of Defense (DoD) sites; twice at the Indian Head Naval Surface Warfare Center, Indian Head, MD, and once at Redstone Arsenal, Huntsville, AL. Multiple wells were sampled at both DoD sites, where a standard addition method was employed using the sensor to determine the ClO 4 - 4 - and possibly other energetics that are both important for environmental monitoring and of interest for national security. However, we point out that SERS technology is also prone to interferences due to its sensitivity and responses to other ionic species, such as NO 3 - , SO 4 2- , and dissolved organics or co-contaminants present in the groundwater, which could potentially mask the SERS signal of the target analyte (i.e., ClO 4 - ). As such, SERS analysis was subject to significant variations (e.g., ±20% or more), and its detection limit for ClO 4 - -8 M) and was substantially higher than what we anticipated from laboratory studies. However, despite these complications, the portable Raman sensor developed in this project could be used as a rapid screening tool for ClO 4 - at concentrations above 10 -6 M. Future studies are warranted to further develop the technology and to optimize its performance, and eventually to bring the technology to the market. With additional development and demonstration, the sensor has the potential to reduce analytical costs by eliminating shipping and typical costs associated with laboratory analysis. A cost savings of 30–45% may be realized during a typical sampling event and, more importantly, the technology could allow rapid turn-around of information to decision makers for site characterization and remediation.

47 OTHER INSTRUMENTATION↗

Phonon interaction with ripples and defects in thin layered molybdenum disulfide

Compared to other extrinsic phonon scattering mechanisms such as surface and interior defects, phonon scattering and lattice thermal resistance due to structural rippling in few-layer two-dimensional (2D) materials are under-examined. Here, the temperature-dependent basal-plane thermal conductivities (κ) of one rippled and four flat molybdenum disulfide (MoS 2 ) samples are measured using a four-probe thermal transport measurement method. A flat 18 nm thick sample and a rippled 20 nm thick sample show similar peak κ values of 122 ± 17 and 129 ± 19 W m –1 K –1 , respectively. In comparison, a 32 nm thick flat sample has a peak κ value of only 58 ± 11 W m –1 K –1 despite having an increased thickness. The peak thermal conductivities of the five samples decrease with increasing integrated Raman intensity caused by defects in the frequency range of the phonon bandgap in MoS 2 . In conjunction with the experimental findings, theoretical calculations of the temperature-, thickness-, strain-, and defect-dependent κ of thin MoS 2 layers reveal the importance of interior defect scattering over scattering from compression-induced ripples and surface defects in these samples. Furthermore, the results further clarify the conditions where ripples are important in determining the basal plane thermal resistance in layered systems.

36 MATERIALS SCIENCE↗

Make the Fastest Faster: Importance Mask Synthesis for Interactive Volume Visualization using Reconstruction Neural Networks

Visualizing a large-scale volumetric dataset with high resolution is challenging due to the substantial computational time and space complexity. Recent deep learning-based image inpainting methods significantly improve rendering latency by reconstructing a high-resolution image for visualization in constant time on GPU from a partially rendered image where only a portion of pixels go through the expensive rendering pipeline. However, existing solutions need to render every pixel of either a predefined regular sampling pattern or an irregular sample pattern predicted from a low-resolution image rendering. Both methods require a significant amount of expensive pixel-level rendering. In this work, we provide Importance Mask Learning (IML) and Synthesis (IMS) networks, which are the first attempts to directly synthesize important regions of the regular sampling pattern from the user’s view parameters, to further minimize the number of pixels to render by jointly considering the dataset, user behavior, and the downstream reconstruction neural network. Our solution is a unified framework to handle various types of inpainting methods through the proposed differentiable compaction/decompaction layers. Experiments show our method can further improve the overall rendering latency of state-of-the-art volume visualization methods using reconstruction neural network for free when rendering scientific volumetric datasets. Our method can also directly optimize the off-the-shelf pre-trained reconstruction neural networks without elongated retraining.

Large-scale data↗

Transmission EBSD (t-EBSD) as Tool to Investigate Nanostructures in Superconductors

The transmission electron backscatter diffraction (t-EBSD) technique has proven to be an indispensable tool for the analysis of microstructures of superconducting samples, both high-T{sub c} samples (YBa{sub 2}Cu{sub 3}O{sub y}, Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8}) as well as MgB{sub 2} or iron-based materials. The knowledge of the grain boundary properties (misorientation, length, width) is essential for the further optimization of sample performance. Any addition of secondary phase(s) to improve the flux pinning properties is required to be of nanometer dimensions, so the higher achievable resolution and the better imaging properties are important to obtain reasonably high image quality to enable automated orientation mapping. The orientation maps reveal not only the location and the shape of the inclusions within the superconducting matrix or at the grain boundaries but also their influence on the surrounding superconducting matrix, which also plays an important role in flux pinning. In the case of sintered MgB{sub 2} bulk samples, the demand for higher critical current densities leads to MgB{sub 2} grains in the 100-nm range, which is already difficult to be studied by means of conventional EBSD. Furthermore, t-EBSD is useful for the analysis of specific microstructures of unconventional superconductors like superconducting foams or superconducting nanowire networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Combining configurational energies and forces for molecular force field optimization

While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. We propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We also illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Particle size of several plutonium-238 oxide fuel samples from oxalate precipitation processes

Particle size of 238 PuO 2 powders is an important factor in determining the structural integrity of fuel pellets hot-pressed from the oxide powder. Understanding the evolution of particle size during aqueous processing is a first step in assuring control of particle size throughout the pellet formation process. Measured particle sizes are reported here, and discussed in terms of measured particle size changes occurring during calcining, observed aggregation of particulate, and particle morphology. Morphology and aggregation are related to surface energy, which governs granule formation and hot pressing behavior. Results are discussed in terms of reported dependence of oxide morphology on process temperatures and reagent concentrations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗