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DOE OSTI2018

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

NorthWest Cleantech Innovation Network

To help overcome these barriers for clean tech/climate tech entrepreneurs in the Pacific Northwest, the Northwest Cleantech Innovation Network (NWCIN) was established in October 2021 with support from the Department of Energy. Launched as a consortium of three organizations: VertueLab, the CleanTech Alliance (CTA) and University of Washington Clean Energy Testbeds (WCET), the NWCIN successfully leveraged the strengths and expertise of each organization to deliver four assistance programs: Cascadia Cleantech Accelerator (CCA), an 18-week yearly cohort-based virtual program providing business and technical mentorship Lab2Launch (L2L), a program to educate and connect entrepreneurs to regional research institution resources and technologies available to license Federal Funding Assistance (FFA), to provide support to companies from Washington, Oregon, Idaho and Alaska that are applying for SBIR/STTR and other federal grants Cleantech Hardware Innovation Prototyping (CHIP) to provide access to facilities and lab/office space at the Washington

25 ENERGY STORAGE↗

DOE OSTI2019

Conceptual Design Report for the I2 Instrumentation Experiment in ATRC

The US Department of Energy In-Pile Instrumentation (I2) program is tasked with developing advanced sensors for in-pile service as well as supporting the engineering required to implement existing nuclear sensor technologies in US high-power test reactors. The ATRC instrumentation test has been conceived to address both of these missions, specifically with respect to neutron flux measurements. Space has been allocated in the test for Self-Powered Neutron Detectors (SPNDs), fission chambers, and Micro-Pocket Fission Detectors (MPFDs). The real-time flux readings obtained from these instruments will be compared with time integrated data obtained from passive neutron dosimetry (i.e., “flux” wires). This work will be complementary to data obtained from the TREAT MIMIC-N experiment. This experiment is expected to support instrumentation efforts related to the proposed Medium-I loop and to instrumenting loop experiments conducted in the ATR center flux trap. While the MIMIC-N experiment was conducted in a dry environment, the ATRC I-19 experiment will be conducted in an aqueous environment, similar to the center flux trap loop experiments but will take place at ambient temperature and pressure, and at a much lower neutron flux. One of the challenges of the ATRC I-19 experiment will be low amplitude signals produced by the sensors in the low neutron fluxes of ATRC. However, related work conducted several years ago in ATRC was able to reliably detect signals using a similar instrument set.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Evaluating Large-Eddy Simulations of Boundary-Layer Cloud Response to Climate Change using MAGIC Observations

Over the cool waters off California, a persistent and extensive deck of low-lying clouds forms atop a shallow, turbulent layer of moist air extending 500-2000 meters above the ocean, above which the air is much warmer and drier. Its west edge varies with weather and season and is typically half way to Hawaii. This cloud deck and similar cloud decks elsewhere reflect sunlight back to space, cooling the underlying ocean and indeed the entire planet. They must be accurately represented by a climate model to correctly simulate our current climate or future global warming. Most climate models suggest these cloud decks will thin and break up in a warmer CO 2 -enriched climate, so extra sunlight would reach the ocean surface and amplify warming worldwide. But these models have difficulty accurately simulating the cloud thickness and extent because the turbulent cloud-forming air currents are much too small to be simulated by their coarse computational grid. In 2012-2013, the DOE Atmospheric Radiation Measurement MAGIC program instrumented a container ship transiting between California and Hawaii to observe clouds and rain, small particles (aerosols), and weather conditions. Data were obtained from 20 4-6 day cruises in each direction. This study tested whether a sophisticated ‘large-eddy simulation’ (LES) of the turbulent air motions that create the clouds in this region accurately predicts the variations in cloud properties seen across the different cruises. If so, that model is more believable for predicting cloud changes in this region in a future warmer climate. Our LES used a numerical mesh over a 6.4x6.4 km region with 50 m horizontal and 5 m vertical grid spacing to simulate the cloud-forming eddies and the sharp overlying transition between moist and dry air. To better compare with MAGIC observations, we configured our model to simulate a region that moved along with the ship. We used a weather forecast model to specify effects of the large-scale air flow. We compared our results with balloon ascents, a radar and other instruments pointed upward at the clouds, measurements of downward sunlight and infrared radiation, aerosols, and weather variables for all suitable cruise periods. Our LES was remarkably skillful in predicting the cloudiness variations measured by the ship. MAGIC also sampled mesoscale cells, regions of cloud thickening and thinning over distances of 10-50 km. An LES run over a larger region 100 km on a side shows these cells form spontaneously, enhanced by strong radiative heat loss at the cloud tops.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

“Multiagent” Screening Improves Directed Enzyme Evolution by Identifying Epistatic Mutations

Enzyme evolution has enabled numerous advances in biotechnology and synthetic biology, yet still requires many iterative rounds of screening to identify optimal mutant sequences. This is due to the sparsity of the fitness landscape, which is caused by epistatic mutations that only offer improvements when combined with other mutations. We report an approach that incorporates diverse substrate analogues in the screening process, where multiple substrates act like multiple agents navigating the fitness landscape, identifying epistatic mutant residues without a need for testing the entire combinatorial search space. We initially validate this approach by engineering a malonyl-CoA synthetase and identify numerous epistatic mutations improving activity for several diverse substrates. The majority of these mutations would have been missed upon screening for a single substrate alone. We expect that this approach can accelerate a wide array of enzyme engineering programs.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Foreword: Selected papers from the 2020 Nuclear and Emerging Technologies for Space Topical Meeting (NETS 2020)

Humanity’s curiosity of and intrigue for exploring space has been with our species since we first looked up into the night sky. This age-old curiosity has driven humankind to innovate technologies for millennia, including efforts ranging from the construction of Stonehenge to track the annual movements of the sun to the investigation of advanced propulsion systems capable of transporting people to distant planets. Today’s technical communities dedicated to researching and developing innovative technologies for space exploration have seen a recent reinvigoration. Over the past few years, impressive progress made by industry, with exceptional support from government agencies, to reestablish and develop new capabilities has renewed confidence in humanity’s ability to reach the stars—a confidence that has not been present since the days of the Apollo program. Moreover, history shows that innovation and collaboration within the scientific and engineering communities reaches unparalleled pinnacles during periods of astrophilia. Finally, given the advancements in computational capacities for advanced modeling and simulation, unprecedented breakthroughs in commercializing advanced manufacturing techniques, and powerful collaborative relationships between industry and national scientific organizations, today we are limited only by our own imaginations.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Dimensional changes of Nb 3 Sn Rutherford cables during heat treatment

In high field magnet applications, Nb 3 Sn coils undergo a heat treatment step after winding. During this stage, coils radially expand and longitudinally contract due to the Nb 3 Sn phase change. In order to prevent residual strain from altering superconducting performances, the tooling must provide the adequate space for these dimensional changes. The aim of this paper is to understand the behavior of cable dimensions during heat treatment and to provide estimates of the space to be accommodated in the tooling for coil expansion and contraction. In addition, this paper summarizes measurements of dimensional changes on strands, single Rutherford cables, cable stacks, and coils performed between 2013 and 2015. These samples and coils have been performed within a collaboration between CERN and the U.S. LHC Accelerator Research Program to develop Nb 3 Sn quadrupole magnets for the HiLumi LHC. The results are also compared with other high field magnet projects.

43 PARTICLE ACCELERATORS↗

DOE OSTI2013

Waste management strategy for cost effective and environmentally friendly NPP decommissioning

Decommissioning of nuclear power plants generates large volumes of radioactive or potentially radioactive waste. The proper management of the dismantling waste plays an important role for the time needed for the dismantling phase and thus is critical to the decommissioning cost. An efficient and thorough process for inventorying, characterization and categorization of the waste provides a sound basis for the planning process. As part of comprehensive decommissioning studies for Nordic NPPs, Westinghouse has developed the decommissioning inventories that have been used for estimations of the duration of specific work packages and the corresponding costs. As part of creating the design basis for a national repository for decommissioning waste, the total production of different categories of waste packages has also been predicted. Studsvik has developed a risk based concept for categorization and handling of the generated waste using six different categories with a span from extremely small risk for radiological contamination to high level waste. The two companies have recently joined their skills in the area of decommissioning on selected market in a consortium named ndcon to further strengthen the proposed process. Depending on the risk for radiological contamination or the radiological properties and other properties of importance for waste management, treatment routes are proposed with well-defined and proven methods for on-site or off-site treatment, activity determination and conditioning. The system is based on a graded approach philosophy aiming for high confidence and sustainability, aiming for re-use and recycling where found applicable. The objective is to establish a process where all dismantled material has a pre-determined treatment route. These routes should through measurements, categorization, treatment, conditioning, intermediate storage and final disposal be designed to provide a steady, un-disturbed flow of material to avoid interruptions. Bottle-necks in the process causes increased space requirements and will have negative impact on the project schedule, which increases not only the cost but also the dose exposure to personnel. For these reasons it is critical to create a process that transfers material into conditioned waste ready for disposal as quickly as possible. To a certain extent the decommissioning program should be led by the waste management process. With the objective to reduce time for handling of dismantled material at site and to efficiently and environmental-friendly use waste management methods (clearance for re-use followed by clearance for recycling), the costs for the plant decommissioning could be reduced as well as time needed for performing the decommissioning project. Also, risks for delays would be reduced with a well-defined handling scheme which limits surprises. Delays are a major cost driver for decommissioning projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

CheKiPEUQ

Parameter estimation for complex physical problems often suffers from finding 'solutions' that are not physically realistic. The CheKiPEUQ software provides tools for finding physically realistic parameter estimates.and CheKiPEUQ provide tools for making graphs of the parameter positions within parameter space as well as plots of the final simulation results. The primary purpose of the CheKiPEUQ software is to enable more physically realistic parameter estimation from comparing simulations to experiments. Specifically, when prior knowledge is available about the region of parameter space which is physically realistic and when the level of uncertainty from experiment can be estimated. The software is intentionally general and can be used for almost any type of simulation. The software is made in a user friendly manner so that users can simply enter the required data and then run the program, following guidelines provided by the authors along with some trial and error. Examples are provided. Users do not need to understand the methodology that will be namedi in the following sentences. While CheKiPEUQ can be used for conventional parameter estimation and other uses, the primary uses for CheKiPEUQ are: 1) Bayesian Parameter Estimation, 2) Bayesian Model Discrimination, 3) Bayesian Design of Experiments. For more information see the project website, documentation, examples, and related publications.

Savara, Aditya [Oak Ridge National Lab. (ORNL), Oa↗

DOE OSTI2015

Gary Laughlin IHNS Intro to 2015 HPC Annual Report

The International, Homeland, and Nuclear Security (IHNS) Program Management Unit (PMU) oversees a broad portfolio of Sandia’s programs in areas ranging from global nuclear security to critical asset protection. We use science and technology, innovative research, and global engagement to counter threats, reduce dangers, and respond to disasters. The PMU draws on the skills of scientists and engineers from across Sandia. Our programs focus on protecting US government installations, safeguarding nuclear weapons and materials, facilitating nonproliferation activities, securing infrastructures, countering chemical and biological dangers, and reducing the risk of terrorist threats. We conduct research in risk and threat analysis, monitoring and detection, decontamination and recovery, and situational awareness. We develop technologies for verifying arms control agreements, neutralizing dangerous materials, detecting intruders, and strengthening resiliency. Our programs use Sandia’s High-Performance Computing resources for predictive modeling and simulation of interdependent systems, for modeling dynamic threats and forecasting adaptive behavior, and for enabling decision support and processing large cyber data streams. In this report, we highlight four advanced computation projects that illustrate the breadth of the IHNS mission space.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

Probing the Electroweak Phase Transition with Exotic Higgs Decays

An essential goal of the Higgs physics program at the LHC and beyond is to explore the nature of theHiggs potential and shed light on the mechanism of electroweak symmetry breaking. An important classof models alter the thermal history of electroweak symmetry breaking from the predictions of the StandardModel (SM). This paper reviews the existence of a region of parameter space where a strong first-orderelectroweak phase transition is compatible with exotic decays of the SM-like Higgs boson. A dedicatedsearch for exotic Higgs decays can actively explore this framework at the Large Hadron Collider (LHC),while future exotic Higgs decay searches at the high-luminosity LHC and future Higgs factories will bevital to conclusively probe the scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Predictions for the Detectability of Milky Way Satellite Galaxies and Outer-Halo Star Clusters with the Vera C. Rubin Observatory

We predict the sensitivity of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) to faint, resolved Milky Way satellite galaxies and outer-halo star clusters. We characterize the expected sensitivity using simulated LSST data from the LSST Dark Energy Science Collaboration (DESC) Data Challenge 2 (DC2) accessed and analyzed with the Rubin Science Platform as part of the Rubin Early Science Program. We simulate resolved stellar populations of Milky Way satellite galaxies and outer-halo star clusters over a wide range of sizes, luminosities, and heliocentric distances, which are broadly consistent with expectations for the Milky Way satellite system. We inject simulated stars into the DC2 catalog with realistic photometric uncertainties and star/galaxy separation derived from the DC2 data itself. We assess the probability that each simulated system would be detected by LSST using a conventional isochrone matched-filter technique. We find that assuming perfect star/galaxy separation enables the detection of resolved stellar systems with $M_V$ = 0 mag and $r_{1/2}$ = 10 pc with >50% efficiency out to a heliocentric distance of ~250 kpc. Similar detection efficiency is possible with a simple star/galaxy separation criterion based on measured quantities, although the false positive rate is higher due to leakage of background galaxies into the stellar sample. When assuming perfect star/galaxy classification and a model for the galaxy-halo connection fit to current data, we predict that 89 +/- 20 Milky Way satellite galaxies will be detectable with a simple matched-filter algorithm applied to the LSST wide-fast-deep data set. Different assumptions about the performance of star/galaxy classification efficiency can decrease this estimate by ~7%-25%, which emphasizes the importance of high-quality star/galaxy separation for studies of the Milky Way satellite population with LSST.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Waste Management Strategy for Dismantling Waste to Reduce Costs for Power Plant Decommissioning - 13543

Decommissioning of nuclear power plants generates large volumes of radioactive or potentially radioactive waste. The proper management of the dismantling waste plays an important role for the time needed for the dismantling phase and thus is critical to the decommissioning cost. An efficient and thorough process for inventorying, characterization and categorization of the waste provides a sound basis for the planning process. As part of comprehensive decommissioning studies for Nordic NPPs, Westinghouse has developed the decommissioning inventories that have been used for estimations of the duration of specific work packages and the corresponding costs. As part of creating the design basis for a national repository for decommissioning waste, the total production of different categories of waste packages has also been predicted. Studsvik has developed a risk based concept for categorization and handling of the generated waste using six different categories with a span from extremely small risk for radiological contamination to high level waste. The two companies have recently joined their skills in the area of decommissioning on selected market in a consortium named 'ndcon' to further strengthen the proposed process. Depending on the risk for radiological contamination or the radiological properties and other properties of importance for waste management, treatment routes are proposed with well-defined and proven methods for on-site or off-site treatment, activity determination and conditioning. The system is based on a graded approach philosophy aiming for high confidence and sustainability, aiming for re-use and recycling where found applicable. The objective is to establish a process where all dismantled material has a pre-determined treatment route. These routes should through measurements, categorization, treatment, conditioning, intermediate storage and final disposal be designed to provide a steady, un-disturbed flow of material to avoid interruptions. Bottle-necks in the process causes increased space requirements and will have negative impact on the project schedule, which increases not only the cost but also the dose exposure to personnel. For these reasons it is critical to create a process that transfers material into conditioned waste ready for disposal as quickly as possible. To a certain extent the decommissioning program should be led by the waste management process. With the objective to reduce time for handling of dismantled material at site and to efficiently and environmental-friendly use waste management methods (clearance for re-use followed by clearance for recycling), the costs for the plant decommissioning could be reduced as well as time needed for performing the decommissioning project. Also, risks for delays would be reduced with a well-defined handling scheme which limits surprises. Delays are a major cost driver for decommissioning projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

RELICS: A Very Large ( θ E ~ 40") Cluster Lens—RXC J0032.1+1808

Extensive surveys with the Hubble Space Telescope over the past decade, targeting some of the most massive clusters in the sky, have uncovered dozens of galaxy cluster strong lenses. The massive cluster strong-lens scale is typically θ E ~ 10'' to ~30''–35'', with only a handful of clusters known with Einstein radii θ E ~ 40'' or above (for z source = 2, nominally). Here we report another very large cluster lens, RXC J0032.1+1808 (z = 0.3956), the second-richest cluster in the redMapper cluster catalog and the 85th most massive cluster in the Planck Sunyaev–Zel'dovich catalog. With our light-traces-mass and fully parametric approaches, we construct strong-lensing models based on 18 multiple images of five background galaxies newly identified in the Hubble data, mainly from the Reionization Lensing Cluster Survey (RELICS), in addition to a known sextuply imaged system in this cluster. Furthermore, we compare these models to Lenstool and GLAFIC models that were produced independently as part of the RELICS program. All models reveal a large effective Einstein radius of θ E ≃ 40'' (z source = 2), owing to the obvious concentration of substructures near the cluster center. Although RXC J0032.1+1808 has a very large critical area and high lensing strength, only three magnified high-redshift candidates are found within the field targeted by RELICS. Nevertheless, we expect many more high-redshift candidates will be seen in wider and deeper observations with Hubble or the James Webb Space Telescope. Finally, the comparison between several algorithms demonstrates that the total error budget is largely dominated by systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Low functional programming of renal AT{sub 2}R mediates the developmental origin of glomerulosclerosis in adult offspring induced by prenatal caffeine exposure

Our previous study has indicated that prenatal caffeine exposure (PCE) could induce intrauterine growth retardation (IUGR) of offspring. Recent research suggested that IUGR is a risk factor for glomerulosclerosis. However, whether PCE could induce glomerulosclerosis and its underlying mechanisms remain unknown. This study aimed to demonstrate the induction to glomerulosclerosis in adult offspring by PCE and its intrauterine programming mechanisms. A rat model of IUGR was established by PCE, male fetuses and adult offspring at the age of postnatal week 24 were euthanized. The results revealed that the adult offspring kidneys in the PCE group exhibited glomerulosclerosis as well as interstitial fibrosis, accompanied by elevated levels of serum creatinine and urine protein. Renal angiotensin II receptor type 2 (AT{sub 2}R) gene expression in adult offspring was reduced by PCE, whereas the renal angiotensin II receptor type 1a (AT{sub 1a}R)/AT{sub 2}R expression ratio was increased. The fetal kidneys in the PCE group displayed an enlarged Bowman's space and a shrunken glomerular tuft, accompanied by a reduced cortex width and an increase in the nephrogenic zone/cortical zone ratio. Observation by electronic microscope revealed structural damage of podocytes; the reduced expression level of podocyte marker genes, nephrin and podocin, was also detected by q-PCR. Moreover, AT{sub 2}R gene and protein expressions in fetal kidneys were inhibited by PCE, associated with the repression of the gene expression of glial-cell-line-derived neurotrophic factor (GDNF)/tyrosine kinase receptor (c-Ret) signaling pathway. These results demonstrated that PCE could induce dysplasia of fetal kidneys as well as glomerulosclerosis of adult offspring, and the low functional programming of renal AT{sub 2}R might mediate the developmental origin of adult glomerulosclerosis. - Highlights: • Prenatal caffeine exposure induces glomerulosclerosis in adult offspring. • Prenatal caffeine exposure inhibits fetal kidney development. • Prenatal caffeine exposure causes low functional programming of renal AT{sub 2}R.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

A proximal trust-region method for nonsmooth optimization with inexact function and gradient evaluations

Many applications require minimizing the sum of smooth and nonsmooth functions. For example, basis pursuit denoising problems in data science require minimizing a measure of data misfit plus an $\ell^1$-regularizer. Similar problems arise in the optimal control of partial differential equations (PDEs) when sparsity of the control is desired. Here, we develop a novel trust-region method to minimize the sum of a smooth nonconvex function and a nonsmooth convex function. Our method is unique in that it permits and systematically controls the use of inexact objective function and derivative evaluations. When using a quadratic Taylor model for the trust-region subproblem, our algorithm is an inexact, matrix-free proximal Newton-type method that permits indefinite Hessians. We prove global convergence of our method in Hilbert space and demonstrate its efficacy on three examples from data science and PDE-constrained optimization.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates

Transition metal modified Rh-catalysts can be used for converting syngas (CO+H2) into C2+ oxygenates. It has been found that Mn has a favorable effect in the selectivity towards oxygenates, while addition of Ir to the binary Rh-Mn catalysts significantly increases the space-time yield of C2+ oxygenates. In this paper, we use quantum mechanical calculations to investigate the distribution of promoter sites within Rh rich nanoparticles and their role in the conversion of syngas towards ethanol. This work was supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy Biomass Program. The Pacific Northwest National Laboratory (PNNL) is operated by Battelle for the DOE under Contract DE-AC05-76RL01830. A portion of the research was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national science user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL.

DFT models↗

DOE OSTI2014

Oak Ridge Institutional Cluster Autotune Test Drive Report

The Oak Ridge Institutional Cluster (OIC) provides general purpose computational resources for the ORNL staff to run computation heavy jobs that are larger than desktop applications but do not quite require the scale and power of the Oak Ridge Leadership Computing Facility (OLCF). This report details the efforts made and conclusions derived in performing a short test drive of the cluster resources on Phase 5 of the OIC. EnergyPlus was used in the analysis as a candidate user program and the overall software environment was evaluated against anticipated challenges experienced with resources such as the shared memory-Nautilus (JICS) and Titan (OLCF). The OIC performed within reason and was found to be acceptable in the context of running EnergyPlus simulations. The number of cores per node and the availability of scratch space per node allow non-traditional desktop focused applications to leverage parallel ensemble execution. Although only individual runs of EnergyPlus were executed, the software environment on the OIC appeared suitable to run ensemble simulations with some modifications to the Autotune workflow. From a standpoint of general usability, the system supports common Linux libraries, compilers, standard job scheduling software (Torque/Moab), and the OpenMPI library (the only MPI library) for MPI communications. The file system is a Panasas file system which literature indicates to be an efficient file system.

99 GENERAL AND MISCELLANEOUS↗