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DOE OSTI2023

ORNL_AISD_NiPt

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for three different sizes of the crystal structure: 256 atoms, 864 atoms, and 2,048 atoms, each of which contains 1900 configurations. For each size of the crystal structure, the data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in three compressed zipped folders: atoms256.zip, atoms864.zip, atoms2048.zip Each zipped folder contains the data that describes crystals of size 256 atoms, 864 atoms, and 2,048 atoms respectively. Each one of the three zipped folders contains the data structured in the following way: -Ni_ground_state.cfg --> atomic configuration for the pure nickel -Pt_ground_state.cfg --> atomic configuration for the pure platinum -Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder. Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms256.zip is 65,046. The total number of atomic configurations contained in atoms864.zip is 63,936. The total number of atomic configurations contained in atoms2048.zip is 61,997. The total number of atomic configurations spanned by the entire dataset is 190,979. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and Büccchner, Bernd and Klingeler, Rüdiger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D

36 MATERIALS SCIENCE↗

DOE OSTI2018

Simulation of solute transport through heterogeneous networks: analysis using the method of moments and the statistics of local transport characteristics

We used a time domain random walk approach to simulate passive solute transport in networks. In individual pores, solute transport was modeled as a combination of Poiseuille flow and Taylor dispersion. The solute plume data were interpreted via the method of moments. Analysis of the first and second moments showed that the longitudinal dispersivity increased with increasing coefficient of variation of the pore radii CV and decreasing pore coordination number Z. The third moment was negative and its magnitude grew linearly with time, meaning that the simulated dispersion was intrinsically non-Fickian. The statistics of the Eulerian mean fluid velocities $\hat{u}_i$, the Taylor dispersion coefficients $\hat{D}_i$ and the transit times $\hat{t}_i$ were very complex and strongly affected by CV and Z. In particular, the probability of occurrence of negative velocities grew with increasing CV and decreasing Z. Hence, backward and forward transit times had to be distinguished. The high-τ branch of the transit-times probability curves had a power law form associated to non-Fickian behavior. However, the exponent was insensitive to pore connectivity, although variations of Z affected the third moment growth. Thus, we conclude that both the low- and high-τ branches played a role in generating the observed non-Fickian behavior.

Li, Min↗

DOE OSTI2021

Preliminary Analysis of Source Physics Experiment Explosion-Triggered Microseismicity Using the Back-Projection Method

A series of four chemical explosions were detonated in a deep borehole within the Yucca Flat Dry Alluvium Geology (DAG) at the Nevada National Security Site between 2018 and 2019. The two larger chemical explosions of 50 tons (DAG-2) and 10 tons (DAG-4) TNT equivalent yield triggered energetic aftershock sequences numbering 1392 and 347 microearthquakes, respectively, within the first 10 days. No significant aftershock activity was observed for the two smaller 1-ton explosions (DAG-1 and DAG-3). Here, we used a back-projection method based on travel-time migration and stacking of signal-to-noise ratio traces to detect, associate and locate aftershocks from a subset of 22-geophones within a larger 2 urn:x-wiley:21699313:media:jgrb54910:jgrb54910-math-0001 2 km seismic array surrounding the borehole. The aftershocks located within 300 m of the borehole and the depths were above the working points of 300 and 50 m depths of DAG-2 and DAG-4, respectively, ruling out triggering slip on geologic faults or disturbances beneath neighboring collapse craters. DAG-2 and DAG-4 aftershocks decayed at similar rates, with power-law exponents of p = 1.48 and p = 1.49, respectively. These decay rates are comparable to aftershocks sequences triggered by earthquakes and historical nuclear explosions at Yucca Flat. A smooth power-law aftershock decay within the first 10 days suggests a triggering mechanism from explosion generated stress relaxation due to the diffusion of high gas pressures in the cavity and radial fractures. A more random and episodic aftershock rate would be expected due to cavity collapse or falling rubble in chimney formation.

58 GEOSCIENCES↗

NASA NTRS1989

PRIME: A bottom-up approach to probabilistic rule development

PRIME is a system to be used by an intelligent machine to allow it to operate in an abstract but uncertain (or stochastic) environment. It maintains a model of the effects of the machine's actions in the form of a rule base, which is induced from experience. This bottom-up approach to rule development allows the model to adapt to changes in the environment. Each rule consists of a condition under which the rule is active, an action, the effect of the action on the environment, and an estimate of the probability of this effect occurring. The effect probabilities are used to model the uncertainty in the environment, permitting multiple possible effects for a single action under a particular set of conditions. The objective of the intelligent machine is to satisfy user-specified goals with maximum probability of success. PRIME fulfills this requirement in two ways: it continuously updates the rule base with the most recent information, to ensure the validity of the model; and it generates plans which have the maximum probability of achieving the goals, based on the probability estimates in the rule base. PRIME is composed of three main processes: exploration, generalization, and planning. In exploration, the machine executes various randomly chosen actions, observes the effects on the environment, and updates the rule base accordingly. This process is used to develop the rule base in simulation, as well as to supplement the current knowledge during normal operation. Generalization is the procedure used to induce general rules from experience, which is encoded in the form of specific rules. These general rules extend the machine's knowledge to situations which have not been encountered yet, thereby increasing the capability of the machine to plan effectively. Planning is the process of constructing an optimal sequence of actions to satisfy a goal, using the rule base to predict the effects of these actions and to determine the probability of success of the plan. The rule representation and many other data structures were specifically chosen to maximize the efficiency of these processes. A simulated environment was designed to test the performance of PRIME. The results of experimentation were largely negative. The main problem was that the domain coverage of the rules was inadequate for the number of rules stored in the rule base, due to redundancies in general rules and numerous rules covering ineffective actions. It was determined that a more efficient generalization, and some form of goal-directed exploration, are necessary in order to solve most of the current deficiencies in PRIME.

Miller, Scott A.↗

DOE OSTI2016

Electric Grid Expansion Planning with High Levels of Variable Generation

Renewables are taking a large proportion of generation capacity in U.S. power grids. As their randomness has increasing influence on power system operation, it is necessary to consider their impact on system expansion planning. To this end, this project studies the generation and transmission expansion co-optimization problem of the US Eastern Interconnection (EI) power grid with a high wind power penetration rate. In this project, the generation and transmission expansion problem for the EI system is modeled as a mixed-integer programming (MIP) problem. This study analyzed a time series creation method to capture the diversity of load and wind power across balancing regions in the EI system. The obtained time series can be easily introduced into the MIP co-optimization problem and then solved robustly through available MIP solvers. Simulation results show that the proposed time series generation method and the expansion co-optimization model and can improve the expansion result significantly after considering the diversity of wind and load across EI regions. The improved expansion plan that combines generation and transmission will aid system planners and policy makers to maximize the social welfare. This study shows that modelling load and wind variations and diversities across balancing regions will produce significantly different expansion result compared with former studies. For example, if wind is modeled in more details (by increasing the number of wind output levels) so that more wind blocks are considered in expansion planning, transmission expansion will be larger and the expansion timing will be earlier. Regarding generation expansion, more wind scenarios will slightly reduce wind generation expansion in the EI system and increase the expansion of other generation such as gas. Also, adopting detailed wind scenarios will reveal that it may be uneconomic to expand transmission networks for transmitting a large amount of wind power through a long distance in the EI system. Incorporating more details of renewables in expansion planning will inevitably increase the computational burden. Therefore, high performance computing (HPC) techniques are urgently needed for power system operation and planning optimization. As a scoping study task, this project tested some preliminary parallel computation techniques such as breaking down the simulation task into several sub-tasks based on chronology splitting or sample splitting, and then assigning these sub-tasks to different cores. Testing results show significant time reduction when a simulation task is split into several sub-tasks for parallel execution.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1995

Computation of vertical profiles of longwave radiative cooling over the equatorial Pacific

An important quantity whose magnitude has not been throughly examined is the vertical distribution of heating in the Tropics. The details of the vertical distribution of heating have a significant impact on a number of phenomena, including the 30-60 day oscillation, sometimes known as the intraseasonal oscillation. Prior attempts to establish the structure of the heating relied on limited field data or assimilated data, coupled with climatological radiative heating parameters. The availability of high quality global-scale datasets has made it possible to make more accurate calculations than were possible a few years ago. An important component of the apparent heat budget is the longwave radiative cooling, which in this paper is found by using the ECMWF/WCRP/TOGA Archive 2 and ISCCP C1 datasets, together with a well-established parameterization scheme. A method is developed that can be used to estimate the vertical structure of cloud amounts based on top-of-atmosphere cloud observations, and the results are used with a wide-band longwave parameterization to produce longwave cooling rates over the tropical Pacific Ocean. Outgoing longwave radiation is calculated and compared the ERBE results. The calculated values are generally higher than those from ERBE, though the spatial distributions are similar. Some significant problems exist with the ECMWF upper-tropospheric water vapor amounts, which could imply uncertainties of 0.5 C/day in the calculated cooling rates. This is comparable to the differences associated with the minimum or random overlap assumptions used to generate cloud profiles.

Ramsey, Perry G.↗

NASA NTRS1999

Transduction-like gene transfer in the methanogen Methanococcus voltae

Strain PS of Methanococcus voltae (a methanogenic, anaerobic archaebacterium) was shown to generate spontaneously 4.4-kbp chromosomal DNA fragments that are fully protected from DNase and that, upon contact with a cell, transform it genetically. This activity, here called VTA (voltae transfer agent), affects all markers tested: three different auxotrophies (histidine, purine, and cobalamin) and resistance to BES (2-bromoethanesulfonate, an inhibitor of methanogenesis). VTA was most effectively prepared by culture filtration. This process disrupted a fraction of the M. voltae cells (which have only an S-layer covering their cytoplasmic membrane). VTA was rapidly inactivated upon storage. VTA particles were present in cultures at concentrations of approximately two per cell. Gene transfer activity varied from a minimum of 2 x 10(-5) (BES resistance) to a maximum of 10(-3) (histidine independence) per donor cell. Very little VTA was found free in culture supernatants. The phenomenon is functionally similar to generalized transduction, but there is no evidence, for the time being, of intrinsically viral (i.e., containing a complete viral genome) particles. Consideration of VTA DNA size makes the existence of such viral particles unlikely. If they exist, they must be relatively few in number;perhaps they differ from VTA particles in size and other properties and thus escaped detection. Digestion of VTA DNA with the AluI restriction enzyme suggests that it is a random sample of the bacterial DNA, except for a 0.9-kbp sequence which is amplified relative to the rest of the bacterial chromosome. A VTA-sized DNA fraction was demonstrated in a few other isolates of M. voltae.

Methanococcus/genetics/growth & development/metabo↗

NASA NTRS2004

Effects of Elevated Free-Stream Turbulence on Active Control of a Separation Bubble

The Effects of elevated free-stream turbulence (FST) on the natural and periodically excited separation bubbles were studied experimentally, due to the relevance of this flow to low-pressure turbine blades at low Reynolds numbers. A bubble was formed at the leading edge of a flat plate and the FST level was altered by placing a grid across the flow at different locations upstream of the plate. The mixing across the separated shear-layer, forming the free boundary of the bubble, increased due to the elevated FST and due to nominally two-dimensional periodic excitation, both flattening and shortening the bubble. Periodic excitation at frequencies that were at least an order of magnitude lower than those associated with the initial shear-layer instability, were very effective at low FST, because the amplitudes of the excitation frequency and its harmonic were amplified over the bubble. High frequency excitation (F+ 3, based on the length of the baseline low FST bubble) had a major effect close to the separation location, while farther downstream the excited fluctuations rapidly decayed in the reattachment region. Low frequency excitation, that generated waves comparable to the length of the unperturbed bubble (F+ 1) were less effective and their magnitude decayed at a slower rate downstream of reattachment. An increase in the level of the FST reduced the net effect of the periodic excitation on the mixing enhancement and subsequent reattachment process, probably due to a destructive interference between the nominally 2D excitation and the random (in space and time) FST, reducing the spanwise coherence and therefore the effectiveness of the current control strategy. However, even at the reduced effectiveness of 2D periodic excitation at elevated FST, it accelerated the reattachment process and the recovery rate of the reattached boundary layer, enhancing the boundary layer resistance to repeat separation and reducing its momentum loss further downstream.

Ashpis, D.↗

DOE OSTI2018

Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning

Computational catalyst screening has the potential to significantly accelerate heterogeneous catalyst discovery. Typically, this involves developing microkinetic reactor models that are based on parameters obtained from density functional theory and transition-state theory. To reduce the large computational cost involved in computing various adsorption and transition-state energies of all possible surface states on a large number of catalyst models, linear scaling relations for surface intermediates and transition states have been developed that only depend on a few, typically one or two descriptors, such as the carbon atom adsorption energy. As a result, only the descriptor values have to be computed for various active site models to generate volcano curves in activity or selectivity. Unfortunately, for more complex chemistries the predictability of linear scaling relations is unknown. Also, the selection of descriptors is essentially a trial and error process. Here, using a database of adsorption energies of the surface species involved in the decarboxylation and decarbonylation of propionic acid over eight monometalic transition-metal catalyst surfaces (Ni, Pt, Pd, Ru, Rh, Re, Cu, Ag), we tested if nonlinear machine learning (ML) models can outperform the linear scaling relations in prediction accuracy when predicting the adsorption energy for various species on a metal surface based on data from the rest of the metal surfaces. We found linear scaling relations to hold well for predictions across metals with a mean-absolute error of 0.12 eV, and ML methods being unable to outperform linear scaling relations when the training dataset contains a complete set of energies for all of the species on various metal surfaces. Only when the training dataset is incomplete, namely, contains a random subset of species’ energies for each metal, a currently unlikely scenario for catalyst screening, do kernel-based ML models significantly outperform linear scaling relations. We also found that simple coordinate-free species descriptors, such as bond counts, achieve as good results as sophisticated coordinate-based descriptors. Finally, we propose an approach for automatic discovery of appropriate metal descriptors using principal component analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Earth Satellite Population Instability: Underscoring the Need for Debris Mitigation

A recent study by NASA indicates that the implementation of international orbital debris mitigation measures alone will not prevent a significant increase in the artificial Earth satellite population, beginning in the second half of this century. Whereas the focus of the aerospace community for the past 25 years has been on the curtailment of the generation of long-lived orbital debris, active remediation of the current orbital debris population should now be reconsidered to help preserve near-Earth space for future generations. In particular, we show in this paper that even if launch operations were to cease today, the population of space debris would continue to grow. Further, proposed remediation techniques do not appear to offer a viable solution. We therefore recommend that, while the aerospace community maintains the current debris-limiting mission regulations and postmission disposal procedures, future emphasis should be placed on finding new remediation technologies for solving this growing problem. Since the launch of Sputnik 1, space activities have created an orbital debris environment that poses increasing impact risks to existing space systems, including human space flight and robotic missions (1, 2). Currently, more than 9,000 Earth orbiting man-made objects (including many breakup fragments), with a combined mass exceeding 5 million kilograms, are tracked by the US Space Surveillance Network and maintained in the US satellite catalog (3-5). Three accidental collisions between cataloged satellites during the period from late 1991 to early 2005 have already been documented (6), although fortunately none resulted in the creation of large, trackable debris clouds. Several studies conducted during 1991-2001 demonstrated, with assumed future launch rates, the unintended growth potential of the Earth satellite population, resulting from random, accidental collisions among resident space objects (7-13). In some low Earth orbit (LEO) altitude regimes where the number density of satellites is above a critical spatial density, the production rate of new satellites (i.e., debris) due to collisions exceeds the loss of objects due to orbital decay. NASA s evolutionary satellite population model LEGEND (LEO-to-GEO Environment Debris model), developed by the Orbital Debris Program Office at the NASA Lyndon B. Johnson Space Center, is a high fidelity three-dimensional physical model that is capable of simulating the historical satellite environment, as well as the evolution of future debris populations (14, 15). The subject study assumed no rocket bodies and spacecraft were launched after December 2004, and no future disposal maneuvers were allowed for existing spacecraft, few of which currently have such a capability. The rate of satellite explosions would naturally decrease to zero within a few decades as the current satellite population ages. The LEGEND future projection adopts a Monte Carlo approach to simulate future on-orbit explosions and collisions. Within a given projection time step, once the explosion probability is estimated for an intact object, a random number is drawn and compared with the probability to determine if an explosion would occur. A similar procedure is applied to collisions for each pair of target and projectile involved within the same time step. Due to the nature of the Monte Carlo process, multiple projection runs must be performed and analyzed before one can draw reliable and meaningful conclusions from the outcome. A total of fifty, 200-year future projection Monte Carlo simulations were executed and evaluated (16).

Liou, Jer-chyi↗

DOE OSTI2013

Random Sampling Process Leads to Overestimation of β-Diversity of Microbial Communities

The site-to-site variability in species composition, known as β-diversity, is crucial to understanding spatiotemporal patterns of species diversity and the mechanisms controlling community composition and structure. However, quantifying β-diversity in microbial ecology using sequencing-based technologies is a great challenge because of a high number of sequencing errors, bias, and poor reproducibility and quantification. Herein, based on general sampling theory, a mathematical framework is first developed for simulating the effects of random sampling processes on quantifying β-diversity when the community size is known or unknown. Also, using an analogous ball example under Poisson sampling with limited sampling efforts, the developed mathematical framework can exactly predict the low reproducibility among technically replicate samples from the same community of a certain species abundance distribution, which provides explicit evidences of random sampling processes as the main factor causing high percentages of technical variations. In addition, the predicted values under Poisson random sampling were highly consistent with the observed low percentages of operational taxonomic unit (OTU) overlap (<30% and <20% for two and three tags, respectively, based on both Jaccard and Bray-Curtis dissimilarity indexes), further supporting the hypothesis that the poor reproducibility among technical replicates is due to the artifacts associated with random sampling processes. Finally, a mathematical framework was developed for predicting sampling efforts to achieve a desired overlap among replicate samples. Our modeling simulations predict that several orders of magnitude more sequencing efforts are needed to achieve desired high technical reproducibility. These results suggest that great caution needs to be taken in quantifying and interpreting β-diversity for microbial community analysis using next-generation sequencing technologies.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2011

Characterization of Deficiencies in the Frequency Domain Forced Response Analysis Technique for Supersonic Turbine Bladed Disks

Turbine blades in rocket and jet engine turbomachinery experience enormous harmonic loading conditions. These loads result from the integer number of upstream and downstream stator vanes as well as the other turbine stages. Assessing the blade structural integrity is a complex task requiring an initial characterization of whether resonance is possible and then performing a forced response analysis if that condition is met. The standard technique for forced response analysis in rocket engines is to decompose a CFD-generated flow field into its harmonic components, and to then perform a frequency response analysis at the problematic natural frequencies. Recent CFD analysis and water-flow testing at NASA/MSFC, though, indicates that this technique may miss substantial harmonic and non-harmonic excitation sources that become present in complex flows. A substantial effort has been made to account for this denser spatial Fourier content in frequency response analysis (described in another paper by the author), but the question still remains whether the frequency response analysis itself is capable of capturing the excitation content sufficiently. Two studies comparing frequency response analysis with transient response analysis, therefore, of bladed-disks undergoing this complex flow environment have been performed. The first is of a bladed disk with each blade modeled by simple beam elements. Six loading cases were generated by varying a baseline harmonic excitation in different ways based upon cold-flow testing from Heritage Fuel Air Turbine Test. It was hypothesized that the randomness and other variation from the standard harmonic excitation would reduce the blade structural response, but the results showed little reduction. The second study was of a realistic model of a bladed-disk excited by the same CFD used in the J2X engine program. It was hypothesized that enforcing periodicity in the CFD (inherent in the frequency response technique) would overestimate the response. The results instead showed that the transient analysis results were up to 10% higher for "clean" nodal diameter excitations and six times larger for "messy" excitations, where substantial Fourier content around the main harmonic exists. Because the bulk of resonance problems are due to the "clean" excitations, a 10% underprediction is not necessarily a problem, especially since the average response in the transient is similar to the frequency response result, and so in a realistic finite life calculation, the life would be same. However, in the rare cases when the "messy" excitations harmonics are identified as the source of potential resonance concerns, this research does indicate that frequency response analysis is inadequate for accurate characterization of blade structural capability.

Brown, Andrew M.↗

NASA NTRS2003

Non-Genomic Origins of Proteins and Metabolism

It is proposed that evolution of inanimate matter to cells endowed with a nucleic acid- based coding of genetic information was preceded by an evolutionary phase, in which peptides not coded by nucleic acids were able to self-organize into networks capable of evolution towards increasing metabolic complexity. Recent findings that truly different, simple peptides (Keefe and Szostak, 2001) can perform the same function (such as ATP binding) provide experimental support for this mechanism of early protobiological evolution. The central concept underlying this mechanism is that the reproduction of cellular functions alone was sufficient for self-maintenance of protocells, and that self- replication of macromolecules was not required at this stage of evolution. The precise transfer of information between successive generations of the earliest protocells was unnecessary and, possibly, undesirable. The key requirement in the initial stage of protocellular evolution was an ability to rapidly explore a large number of protein sequences in order to discover a set of molecules capable of supporting self- maintenance and growth of protocells. Undoubtedly, the essential protocellular functions were carried out by molecules not nearly as efficient or as specific as contemporary proteins. Many, potentially unrelated sequences could have performed each of these functions at an evolutionarily acceptable level. As evolution progressed, however proteins must have performed their functions with increasing efficiency and specificity. This, in turn, put additional constraints on protein sequences and the fraction of proteins capable of performing their functions at the required level decreased. At some point, the likelihood of generating a sufficiently efficient set of proteins through a non-coded synthesis was so small that further evolution was not possible without storing information about the sequences of these proteins. Beyond this point, further evolution required coupling between proteins and informational polymers that is characteristic to all known forms of life. The emergence of such coupling must be postulated in any scenario of the origin of life, no matter whether it starts with RNA or proteins. To examine the evolutionary potential of non-genomic systems, a simple, computationally tractable model, which is still capable of capturing the essential features of the real system, has been studied computationally. Both constructive and destructive processes have been introduced into the model in a stochastic manner. Instead of assuming random reaction sets, only a suite of protobiologically plausible reactions has been considered. Peptides have been explicitly considered as protoenzymes and their catalytic efficiencies have been assigned on the basis of biochemical principles and experimental estimates. Simulations have been carried out using a novel approach (The Next Reaction Method) that is appropriate even for very low concentrations of reactants. Studies have focused on global autocatalytic processes and their diversity.

Pohorille, Andrew↗

DOE OSTI2017

Adjusted Graphite Thermal Scattering Data Applied to Fluoride-Salt-Cooled Reactors

Thermal scattering data is a key component of fission reactor simulation. While most materials can be reasonably modeled with a free gas approximation, the moderators in thermal systems require a more rigorous treatment to sufficiently capture their specific neutron interaction physics. Graphite does not typically feature as a principle moderator in power reactors in service today, but remains an attractive prospect for a number of new reactor concepts currently in development. In comparison to light water, a material nearly ubiquitous in thermal reactors, graphite offers a better neutron economy by way of a small absorption cross section, high thermodynamic stability and can be incorporated into the structure of the core itself. Graphite in its purest form is a crystalline material composed of stacked layers of graphene, a hexagonal planar lattice of carbon atoms. In-plane, each carbon atom is covalently bonded to 3 neighbouring carbon atoms, creating a strong bond, while between planes only a weak van der Waals force exists. Pure graphite has a density of 2.26 g/cm{sup 3}. However, reactor-grade contains a significant amount of carbon binder, leading to a porous bulk medium with randomly oriented micro crystals. Densities of 1.5 - 1.9 g/cm{sup 3} are typical for reactor-grade graphite, corresponding to porosities on the order of 10-30%. This deviation from pure crystalline graphite should be accounted for in the thermal scattering data. When an incident neutron is in or near the thermal region, its de Broglie wavelength is the same order as the molecular bond lengths, leading to elastic scattering. At similar energies, the dynamics of the moderator lattice (in the case of solid moderators) can cause inelastic scattering. For these moderators, special cross sections should be calculated and used in reactor simulations. To generate this thermal scattering data, parameters pertaining to the properties and structure of the material in question are fed into a nuclear data processing code, such as NJOY. Within NJOY is a module called LEAPR which is used to generate the thermal scattering law S(α,β), which is in turn is fed into another module THERMR which is used to generate thermal cross sections that factor in the molecular-scale scattering phenomena. The core of the thermal scattering law is the phonon spectrum ρ(β) which describes the modes of excitation of the material lattice. An investigation into the phonon frequency spectrum was conducted at North Carolina State University (NCSU) for reactor-grade graphite which accounts for porosity. This phonon spectrum was calculated using the ab initio density functional theory (DFT) code VASP. The inelastic cross section calculated using this spectrum was found to have good agreement with relevant experimental data. The resulting spectra differed from the benchmark spectrum produced by Young and Koppel, the same data used in current nuclear data evaluations. The latter uses the lattice dynamics of perfect crystalline graphite with four force constants fitted to the model from thermodynamics data from reactor-grade (porous) graphite, which yields a reasonable approximation to the phonon spectrum of reactor-grade graphite.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

A Machine Learning-Genetic Algorithm (ML-GA) Approach for Rapid Optimization Using High-Performance Computing

A Machine Learning-Genetic Algorithm (ML-GA) approach was developed to virtually discover optimum designs using training data generated from multi-dimensional simulations. Machine learning (ML) presents a pathway to transform complex physical processes that occur in a combustion engine into compact informational processes. In the present work, a total of over 2000 sector-mesh computational fluid dynamics (CFD) simulations of a heavy-duty engine were performed. These were run concurrently on a supercomputer to reduce overall turnaround time. The engine being optimized was run on a low-octane (RON70) gasoline fuel under partially premixed compression ignition (PPCI) mode. A total of nine input parameters were varied, and the CFD simulation cases were generated by randomly sampling points from this nine-dimensional input space. These input parameters included fuel injection strategy, injector design, and various in-cylinder flow and thermodynamic conditions at intake valve closure (IVC). The outputs (targets) of interest from these simulations included five metrics related to engine performance and emissions. Over 2000 samples generated from CFD were then used to train an ML model that could predict these five targets based on the nine input features. A robust super learner approach was employed to build the ML model, where results from a collection of different ML algorithms were pooled together. Thereafter, a stochastic global optimization genetic algorithm (GA) was used, with the ML model as the objective function, to optimize the input parameters based on a merit function so as to minimize fuel consumption while satisfying CO and NOx emissions constraints. The optimized configuration from ML-GA was found to be very close to that obtained from a sequentially performed CFD-GA approach, where a CFD simulation served as the objective function. In addition, the overall turnaround time was (at least) 75% lower with the ML-GA approach, as the training data was generated from concurrent CFD simulations and employing the ML model as the objective function significantly accelerated the GA optimization. Finally, this study demonstrates the potential of ML-GA and high-performance computing (HPC) to reduce the number of CFD simulations to be performed for optimization problems without loss in accuracy, thereby providing significant cost savings compared to traditional approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

Virtual tool mark generation for efficient striation analysis in forensic science

In 2009, a National Academy of Sciences report called for investigation into the scienti c basis behind tool mark comparisons (National Academy of Sciences, 2009). Answering this call, Chumbley et al. (2010) attempted to prove or disprove the hypothesis that tool marks are unique to a single tool. They developed a statistical algorithm that could, in most cases, discern matching and non-matching tool marks made at di erent angles by sequentially numbered screwdriver tips. Moreover, in the cases where the algorithm misinterpreted a pair of marks, an experienced forensics examiner could discern the correct outcome. While this research served to con rm the basic assumptions behind tool mark analysis, it also suggested that statistical analysis software could help to reduce the examiner's workload. This led to a new tool mark analysis approach, introduced in this thesis, that relies on 3D scans of screwdriver tip and marked plate surfaces at the micrometer scale from an optical microscope. These scans are carefully cleaned to remove noise from the data acquisition process and assigned a coordinate system that mathematically de nes angles and twists in a natural way. The marking process is then simulated by using a 3D graphics software package to impart rotations to the tip and take the projection of the tip's geometry in the direction of tool travel. The edge of this projection, retrieved from the 3D graphics software, becomes a virtual tool mark. Using this method, virtual marks are made at increments of 5 and compared to a scan of the evidence mark. The previously developed statistical package from Chumbley et al. (2010) performs the comparison, comparing the similarity of the geometry of both marks to the similarity that would occur due to random chance. The resulting statistical measure of the likelihood of the match informs the examiner of the angle of the best matching virtual mark, allowing the examiner to focus his/her mark analysis on a smaller range of angles. Preliminary results are quite promising. In a study with both sides of 6 screwdriver tips and 34 corresponding marks, the method distinguished known matches from known non-matches with zero false positive matches and only two matches mistaken for non-matches. For matches, it could predict the correct marking angle within 5-10 . Moreover, on a standard desktop computer, the virtual marking software is capable of cleaning 3D tip and plate scans in minutes and producing a virtual mark and comparing it to a real mark in seconds. These results support several of the professional conclusions of the tool mark analysis com- munity, including the idea that marks produced by the same tool only match if they are made at similar angles. The method also displays the potential to automate part of the comparison process, freeing the examiner to focus on other tasks, which is important in busy, backlogged crime labs. Finally, the method o ers the unique chance to directly link an evidence mark to the tool that produced it while reducing potential damage to the evidence.

42 ENGINEERING↗

NASA NTRS1999

An Analysis of Gravity-Field Estimation Based on Intersatellite Dual-1-Way Biased Ranging

The GRACE (Gravity Recovery And Climate Experiment) mission is designed to make global, highly accurate measurements of the Earth's gravity field with high spatial resolution. Ancillary GPS occultation measurements are also to be carried out for atmospheric monitoring. In the dual-1-way biased ranging of this mission, the range between two satellites separated by 100 to 200 km in nearly polar, coplanar, circular orbits, is measured to very high precision, to within an additive constant, through the exchange of K- and Ka-band sinusoidal signals. Such biased ranging data, along with GPS L-band range and phase data, can be processed and fit over successive multiday intervals to obtain accurate estimates of the Earth's gravity field. This report approximately models and analyzes this process, from the generation of the RF signals at the two satellites through the extraction of the geopotential. The steps include generation of the transmitted signals, processing the received signals to extract high-rate baseband phase, carrying out a dual-1-way combination of baseband phase to extract high-rate biased range for each band, combining K- and Ka-band ranges to correct for the ionosphere effect, and processing the resulting high-rate biased range values to extract three types of reduced-rate observables: biased range, range rate and range acceleration. The version of dual-1-way biased ranging developed by this report improves upon previous versions in a number of ways: highly accurate satellite-timetag corrections derived from concurrent GPS data, better baseband phase extraction using highly digital processing, highly accurate USO-rate calibration derived from concurrent GPS data, an improved method for extracting high-rate biased range from baseband phase, improved filtering for extracting reduced- rate observables from high-rate biased range, and parallel extraction of three observable types.

SINUSOIDAL SIGNALS↗

DOE OSTI2012

MULTIPLE-PLANET SCATTERING AND THE ORIGIN OF HOT JUPITERS

Doppler and transit observations of exoplanets show a pile-up of Jupiter-size planets in orbits with a 3 day period. A fraction of these hot Jupiters have retrograde orbits with respect to the parent star's rotation, as evidenced by the measurements of the Rossiter-McLaughlin effect. To explain these observations we performed a series of numerical integrations of planet scattering followed by the tidal circularization and migration of planets that evolved into highly eccentric orbits. We considered planetary systems having three and four planets initially placed in successive mean-motion resonances, although the angles were taken randomly to ensure orbital instability in short timescales. The simulations included the tidal and relativistic effects, and precession due to stellar oblateness. Our results show the formation of two distinct populations of hot Jupiters. The inner population (Population I) is characterized by semimajor axis a < 0.03 AU and mainly formed in the systems where no planetary ejections occurred. Our follow-up integrations showed that this population was transient, with most planets falling inside the Roche radius of the star in <1 Gyr. The outer population of hot Jupiters (Population II) formed in systems where at least one planet was ejected into interstellar space. This population survives the effects of tides over >1 Gyr and fits nicely the observed 3 day pile-up. A comparison between our three-planet and four-planet runs shows that the formation of hot Jupiters is more likely in systems with more initial planets. Due to the large-scale chaoticity that dominates the evolution, high eccentricities and/or high inclinations are generated mainly by close encounters between the planets and not by secular perturbations (Kozai or otherwise). The relative proportion of retrograde planets seems of be dependent on the stellar age. Both the distribution of almost aligned systems and the simulated 3 day pile-up also fit observations better in our four-planet simulations. This may suggest that the planetary systems with observed hot Jupiters were originally rich in the number of planets, some of which were ejected. In a broad perspective, our work therefore hints on an unexpected link between the hot Jupiters and recently discovered free floating planets.

79 ASTRONOMY AND ASTROPHYSICS↗