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DOE OSTI2023

Enhanced Configurational Sampling Approaches to Alchemical Ligand Binding Free Energy Simulations: Current Status and Challenges

In this study, ligand binding free energy simulations (LB-FES) have been routine tasks in modern drug discovery campaign. A long-standing challenge for LB-FES is the difficulty in adequately sampling nontrivial environmental reorganizations in response to ligand binding. Therefore, various enhanced configurational sampling (ECS) approaches were devised to speed up fluctuations of relevant slow degrees of freedom (SDOF) and ensure simulation convergence. However, in contrast to the achievements in parametrization, software performance, and workflow automation, efficient ECS methodology suitable for high throughput screening remains in an early stage of development. Here, a review of ECS developments with LB-FES is presented, revisiting current approaches and underlining the major technical pitfalls and challenges. This Perspective focuses on alchemical LB-FES on account of their predominant role in high throughput drug screening as well as the established partnership with ECS. The critical aspects of designing ECS approaches, from both theoretical and applied perspectives, are described. This work is intended to provide a contemporary review of the scientific, technical, and practical issues associated with the accelerating convergence of alchemical LBFES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

NOvA Current Status and Future Prospects

NOvA is a two detector, long baseline, neutrino oscillation experiment utilizing the NuMI beamline at Fermilab to study neutrino oscillations through muon (anti)neutrino disappearance and electron (anti)neutrino appearance. NOvA's primary goals are to make determinations of the neutrino mass hierarchy and the octant of ${\theta}_{23}$, and to measure possible CP violation. Along with standard three flavor neutrino oscillations, NOvA data is used to study cross sections in the near detector, neutrino oscillations beyond the three flavor framework such as sterile neutrinos and non-standard interactions, along with other exotic neutrino interactions from astrophysical sources including supernovae. I will provide an overview of the NOvA detectors, share some current results from the experiment, and discuss the future of NOvA operations and analyses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Current Status of Clinical Trials for Cervical and Uterine Cancer Using Immunotherapy Combined With Radiation

Novel therapies combined with radiation continue to be of significant interest in the developmental treatment paradigm of gynecologic cancers. Clinical implementation of immunotherapy in oncology has rapidly changed the treatment landscape, options, paradigm, and outcomes through clinical trials. Immunotherapy has emerged as a therapeutic pillar in the treatment of solid tumors with demonstrable synergistic activity when combined with radiation therapy and chemoradiotherapy by an alteration or enhancement of the immune system. In solid tumors, radiation therapy induces migration of dendritic cells, T cell activation, and proliferation, and increases in tumor-infiltrating lymphocytes. These immunomodulatory effects in conjunction with immune checkpoint blockade are currently under active investigation in the adjuvant, definitive, and metastatic settings. Results from early phase trials demonstrate promising efficacy and overall tolerable toxicity profiles of combined modality treatment. There is significant interest in optimizing the treatment for patients with locally advanced cervical cancer beyond the standard of care—chemoradiation—which has been in place for the last 30 years. The majority of cervical cancer emerges after persistent infection with a high-risk subtype of the human papillomavirus, where viral oncoproteins lead to cellular changes and immortalization. As a result, immune tolerance can develop, resulting in cancer. Knowledge of the mechanism of human papillomavirus–related oncogenesis suggests that immune therapy or checkpoint blockade can reinvigorate an antitumor immune response. Current clinical trials are exploring the therapeutic potential of these approaches. Uterine cancers have been grouped into 4 molecular subclasses by their driver mutations, mutational burden, and copy-number alterations. Of these subgroups, the polymerase epsilon–mutated and microsatellite-unstable may represent up to 40% of endometrial cancers, and they have been shown to be immunogenic. Because of the inherent immunogenicity of these MSI-high tumors, combined immune modulation strategies, including chemotherapy, radiation, and immunotherapy and immune checkpoint inhibitor therapy, are being explored to improve treatment outcomes. In this review, we explore current immunomodulatory and multimodality therapeutic approaches in the treatment of cervical and uterine cancer through ongoing clinical trials investigating the combination of immunotherapy and radiation therapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

Current status of biogas upgrading for direct biomethane use: A review

Anaerobic digestion produces biogas, a mixture of CH 4 and CO 2 , where CH 4 is a low cost, environmentally friendly, and renewable energy source. The application of biogas production is increasing rapidly as a means of reducing the pollution impact of organic biomasses. However, biogas contains unwanted elements such as hydrogen sulfide, carbon monoxide, siloxanes, and carbon dioxide. To remove these elements, several biogas upgrading technologies like water scrubbing, amine scrubbing, pressure swing adsorption, and membrane separation have been developed and are being used at various commercial scales. Problems with these methods are high energy consumption, the use of expensive chemicals, and high operating cost. Therefore, a major effort is currently underway to improve the design of existing methods as well as developing innovative new upgrading technologies such as cryogenic separation and biological upgrading. Here, this review intends to provide a comprehensive overview of the limitations with the existing upgrading technologies along with recent advances in physical, chemical, and biological biogas upgrading technologies (e.g., pressure swing adsorption, membrane separation, biochar adsorption and CO 2 conversion by biological organisms) and further into possible future solutions, such as hybrid systems. Comparative studies of process complexities and associated economic concerns are also provided, and future perspectives that may facilitate research into sustainable biogas upgrading technologies are discussed, focusing in particular on cryogenic separation, novel biological techniques, biochar based upgrading and hybrid technologies incorporating two or more different methods seamlessly integrated.

09 BIOMASS FUELS↗

NASA NTRSDate not supplied

Current Status of NASA's Fission Surface Power Project

Small nuclear fission systems are powerful and could enable robust space operations for planetary habitation and exploration. On Earth, unless disrupted by storms or grid problems, electrical power for most people is no further than an outlet away. However, the solar system does not provide such easy access to electricity as we know it. Astronauts could take advantage of a reliable power supply to explore both the Moon and Mars. The system will need to be lightweight and capable of running regardless of its location, the weather, or available sunlight and other natural resources. NASA’s Fission Surface Power (FSP) project expands on the efforts of the agency’s Kilopower project, which ended in 2018. Currently, NASA is working with the US Department of Energy and industry to design a fission power system that would provide at least 40 kilowatts of power – enough to continuously run 30 households for ten years. A future lunar demonstration will pave the way for sustainable operations and even base camps on the Moon and Mars. This manuscript will showcase the current state of the FSP project, technical goals and accomplishments, future plans, and how this technology paves the way for exciting future applications.

Nuclear↗

NASA NTRS2015

NASA,FAA,ONERA Swept-Wing Icing and Aerodynamics: Summary of Research and Current Status

NASA, FAA, ONERA, and other partner organizations have embarked on a significant, collaborative research effort to address the technical challenges associated with icing on large scale, three-dimensional swept wings. These are extremely complex phenomena important to the design, certification and safe operation of small and large transport aircraft. There is increasing demand to balance trade-offs in aircraft efficiency, cost and noise that tend to compete directly with allowable performance degradations over an increasing range of icing conditions. Computational fluid dynamics codes have reached a level of maturity that they are being proposed by manufacturers for use in certification of aircraft for flight in icing. However, sufficient high-quality data to evaluate their performance on iced swept wings are not currently available in the public domain and significant knowledge gaps remain.

Aircraft Icing↗

DOE OSTI2015

SHARP pre-release v1.0 - Current Status and Documentation

The NEAMS Reactor Product Line effort aims to develop an integrated multiphysics simulation capability for the design and analysis of future generations of nuclear power plants. The Reactor Product Line code suite’s multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. In this report, building on a several previous report issued in September 2014, we describe our continued efforts to integrate thermal/hydraulics, neutronics, and structural mechanics modeling codes to perform coupled analysis of a representative fast sodium-cooled reactor core in preparation for a unified release of the toolkit. The work reported in the current document covers the software engineering aspects of managing the entire stack of components in the SHARP toolkit and the continuous integration efforts ongoing to prepare a release candidate for interested reactor analysis users. Here we report on the continued integration effort of PROTEUS/Nek5000 and Diablo into the NEAMS framework and the software processes that enable users to utilize the capabilities without losing scientific productivity. Due to the complexity of the individual modules and their necessary/optional dependency library chain, we focus on the configuration and build aspects for the SHARP toolkit, which includes capability to autodownload dependencies and configure/install with optimal flags in an architecture-aware fashion. Such complexity is untenable without strong software engineering processes such as source management, source control, change reviews, unit tests, integration tests and continuous test suites. Details on these processes are provided in the report as a building step for a SHARP user guide that will accompany the first release, expected by Mar 2016.

Mahadevan, Vijay S.↗

DOE OSTI2025

Woody Plant Transformation: Current Status, Challenges, and Future Perspectives

Woody plants, comprising forest and fruit tree species, provide essential ecological and economic benefits to society. Their genetic improvement is challenging due to long generation intervals and high heterozygosity. Genetic transformation, which combines targeted DNA delivery with plant regeneration from transformed cells, offers a powerful alternative to accelerating their domestication and improvement. Agrobacterium tumefaciens, Rhizobium rhizogenes, and particle bombardment have been widely used for DNA delivery into a wide variety of explants, including leaves, stems, hypocotyls, roots, and embryos, with regeneration occurring via direct organogenesis, callus-mediated organogenesis, somatic embryogenesis, or hairy root formation. Despite successes, conventional approaches are hampered by low efficiency, genotype dependency, and a reliance on challenging tissue culture. This review provides a critical analysis of the current landscape in woody plant transformation, moving beyond a simple summary of techniques to evaluate the co-evolution of established platforms with disruptive technologies. Key advances among these include the use of developmental regulators to engineer regeneration, the rise in in planta systems to bypass tissue culture, and the imperative for DNA-free genome editing to meet regulatory and public expectations. By examining species-specific breakthroughs in key genera, including Populus, Malus, Citrus, and Pinus, this review highlights a paradigm shift from empirical optimization towards rational, predictable engineering of woody plants for a sustainable future.

Agrobacterium tumefaciens↗

NASA NTRS2019

Current Status of Shock Layer Radiation Studies for Planetary Probes

Radiative heating by the shock layer gases surrounding an entry probe is an important heating mechanism for many planetary entries. The magnitude of radiative heating for planetary atmospheres may be characterized with flight similarity in a shock tube capable of obtaining flight relevant velocities and atmospheric density/composition. Over the last decade, studies performed in the Electric Arc Shock Tube (EAST) at NASA Ames have characterized the radiative heating magnitudes for most relevant planetary destinations: Mars, Venus, Titan, Saturn, Uranus. Predictions of heating for a given entry trajectory are simulated by a combination of hypersonic flowfield modeling and the radiation code, NEQAIR, and then compared to the EAST test data. This paper will discuss the measurements, summarize the current simulation capability and provide indications for destination specific radiative heating uncertainties.

Cruden, Brett A.↗

DOE OSTI2014

Quantum dot based memory devices: Current status and future prospect by simulation perspective

We discuss the simulation of floating gate MOSFET memory performance consists of Si/Ge/Si quantum dots for electronics storage nodes with higk-κ material as the tunnel oxide. Heterostructure quantum dot was proposed to maintain the good memory performance without losing the long retention characteristic. As the results, retention time could be increase significantly without deteriorating the writing/erasing speed. By selected the dot size of 9–15nm and the tunnel oxide thickness of 2nm, the retention characteristic can reach up to 10{sup 9}s while the writing and erasing time at the order of 10{sup −6}s. By replace the SiO{sub 2} tunnel oxide with high-κ material such as HfO{sub 2}, ZrO{sub 2}, and Y{sub 2}O{sub 3} the leakage current due to the shrinkage of tunnel oxide thickness can be suppressed by the factor of 10 for the EOT lower than ∼1nm. Moreover, the charge-trapping that generated by the defect at Si substrate and higk-κ material interface are fully considered. We found that, the charge-trapping affects the retention time and memory operation performance. By increasing the charge-trapping depth and width, the memory operation time decrease significantly while the retention characteristic slightly improved.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Current status of tritium calorimetry at TLK

Inside a tritium facility, calorimetry is an important analytical method as it is the only reference method for accountancy (it is based on the measurement of the heat generated by the radioactive decay). Presently, at Tritium Laboratory Karlsruhe (TLK), 4 calorimeters are in operation, one of isothermal type and three of inertial guidance control type (IGC). The volume of the calorimeters varies between 0.5 and 20.6 liters. About two years ago we started an extensive work to improve our calorimeters with regard to reliability and precision. We were forced to upgrade 3 of our 4 calorimeters due to the outdated interfaces and software. This work involved creating new LabView programs driving the devices, re-tuning control loops and replacing obsolete hardware components. In this paper we give a review on the current performance of our calorimeters, comparing it to recently available devices from the market and in the literature. We also show some ideas for a next generation calorimeter based on experiences with our IGC calorimeters and other devices reported in the literature. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2022

Greenhouse gas emissions from the global transportation of crude oil: Current status and mitigation potential

Global crude-oil transportation contributes a significant portion of greenhouse gas (GHG) emissions in the marine transportation sector. In this work, we first compile a detailed country-level global crude-oil transportation network in 2018 and estimate that the direct and well-to-hull GHG emissions related to crude transportation were 97 and 109 million metric tons, respectively. Combining with the country-specific crude recovery GHG intensities, the consumption-based well-to-country-gate crude-oil GHG intensities are derived for individual countries, ranging from 2.99 to 27.32 g CO 2 eq/MJ, with a global crude-volume-weighted average of 8.67 g CO 2 eq/MJ. We then project the global crude transportation emissions at the regional level in 2050 under a static (no change) scenario (based on current ship energy efficiency) and a sustainable-development (SD) scenario (based on the International Energy Agency's projections of ship energy efficiency and penetration of alternative marine fuels). Results show that the global well-to-hull GHG emissions related to crude transportation would be 82 and 59 million metric tons in 2050 in the static and SD scenarios, respectively. To further evaluate the impact of potential fuel-switching on decarbonizing the crude oil transportation sector, we estimate the GHG emissions for 20 fuel/production options in 2050. We find that, in comparison to the static scenario, ~50% reduction in global well-to-hull GHG emissions from crude transportation could be achieved under the SD scenario if green ammonia further replaces conventional ammonia. The methodology developed here can be applied to other commodities to estimate the emissions associated with their global marine transportation and to evaluate the potential emission mitigation options.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Environmental DNA as a tool for hydropower impact assessments: current status, special considerations, and future integration

Globally there is an urgent need to find sustainable solutions to balance energy production with the protection of vulnerable species and conservation of biodiversity. This is particularly critical for freshwater ecosystems, habitats, and species that may be impacted by hydropower development and operations needed to meet energy grid demands. Reliable and accurate environmental impact assessments (EIAs) that identify the biological, physical, or social impacts of hydropower are key to ensure biodiversity, ecosystem, and societal sustainability. The analysis of environmental DNA (eDNA) has the potential to transform hydropower EIAs, management and mitigation planning, and decision-making procedures. Further, the incorporation of eDNA surveys into EIAs during both hydropower planning and continued operations may streamline regulatory processes by improving our understanding of potentially impacted biota and habitats and evaluating environmental impacts mitigation. Here, we: (i) highlight current understanding and use of eDNA in freshwater environments; (ii) examine critical considerations for eDNA integration into hydropower EIAs and biological monitoring; (iii) identify knowledge gaps in eDNA analysis and applications unique to hydropower-regulated systems; and (iv) discuss future opportunities to bolster the incorporation of eDNA into hydropower research including regulatory acceptance and public engagement. While we acknowledge that there are several factors that may complicate the broad adoption of eDNA as a tool for assessing the impacts of hydropower, we anticipate that growing confidence in eDNA through hydropower-specific protocols, calibrations, and validations will overcome these inherent uncertainties.

aquatic biodiversity↗

NASA NTRS2021

The Global Satellite Precipitation Constellation: Current Status and Future Requirements

To address the need to map precipitation on a global scale a collection of satellites carrying passive microwave (PMW) radiometers has grown over the last 20 years to form a constellation of about 10-12 sensors at any one time. Over the same period, a broad range of science and user communities has become increasingly dependent on the precipitation products provided by these sensors. The constellation presently consists of both conical and cross-track scanning precipitation-capable multi-channel instruments, many of which are beyond their operational and design lifetime but continue to operate through the cooperation of the responsible agencies. The Group on Earth Observations and the Coordinating Group for Meteorological Satellites (CGMS), among other groups, have raised the issue of how a robust, future precipitation constellation should be constructed. The key issues of current and future requirements for the mapping of global precipitation from satellite sensors can be summarised as providing: 1) sufficiently fine spatial resolutions to capture precipitation-scale systems and reduce the beam-filling effects of the observations; 2) a wide channel diversity for each sensor to cover the range of precipitation types, characteristics and intensities observed across the globe; 3) an observation interval that provides temporal sampling commensurate with the variability of precipitation; and 4) precipitation radars and radiometers in low inclination orbit to provide a consistent calibration source, as demonstrated by the first two spaceborne radar/radiometer combinations on the Tropical Rainfall Measuring Mission (TRMM) and Global Precipitation Measurement (GPM) mission Core Observatory (CO). These issues are critical in determining the direction of future constellation requirements, while preserving the continuity of the existing constellation necessary for long-term climate-scale studies.

Precipitation↗

DOE OSTI2018

Current Status of Single Particle Imaging with X-ray Lasers

The advent of ultrafast X-ray free-electron lasers (XFELs) opens the tantalizing possibility of the atomic-resolution imaging of reproducible objects such as viruses, nanoparticles, single molecules, clusters, and perhaps biological cells, achieving a resolution for single particle imaging better than a few tens of nanometers. Improving upon this is a significant challenge which has been the focus of a global single particle imaging (SPI) initiative launched in December 2014 at the Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, USA. A roadmap was outlined, and significant multi-disciplinary effort has since been devoted to work on the technical challenges of SPI such as radiation damage, beam characterization, beamline instrumentation and optics, sample preparation and delivery and algorithm development at multiple institutions involved in the SPI initiative. Currently, the SPI initiative has achieved 3D imaging of rice dwarf virus (RDV) and coliphage PR772 viruses at ~10 nm resolution by using soft X-ray FEL pulses at the Atomic Molecular and Optical (AMO) instrument of LCLS. Meanwhile, diffraction patterns with signal above noise up to the corner of the detector with a resolution of ~6 Ångström (Å) were also recorded with hard X-rays at the Coherent X-ray Imaging (CXI) instrument, also at LCLS. Achieving atomic resolution is truly a grand challenge and there is still a long way to go in light of recent developments in electron microscopy. However, the potential for studying dynamics at physiological conditions and capturing ultrafast biological, chemical and physical processes represents a tremendous potential application, attracting continued interest in pursuing further method development. In this paper, we give a brief introduction of SPI developments and look ahead to further method development.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Block-structured grids for complex aerodynamic configurations: Current status

The status of CFD methods based on the use of block-structured grids for analyzing viscous flows over complex configurations is examined. The objective of the present study is to make a realistic assessment of the usability of such grids for routine computations typically encountered in the aerospace industry. It is recognized at the very outset that the total turnaround time, from the moment the configuration is identified until the computational results have been obtained and postprocessed, is more important than just the computational time. Pertinent examples will be cited to demonstrate the feasibility of solving flow over practical configurations of current interest on block-structured grids.

Vatsa, Veer N.↗

NASA NTRS2002

Current Status of High Performance Large Format Si:As IBC Detectors for SOFIA-like Applications

Airborne and space telescope astronomical observations in the 5-25 micrometer wavelength region, are critical for understanding the physical conditions, composition, chemistry, and excitation of many environments in the interstellar medium, external galaxies, solar system objects, extra-solar systems, and stars. The scientific impact is particularly unique in the 5-8 micrometer and 14-25 micrometer regions which are inaccessible or poorly observed from ground-based observatories. Large-format area mid-infrared (MIR) detectors sensitive over these wavelengths and operable under moderate backgrounds (greater than 10(circumflex)6 e-/s at R=2000, 10(micrometers)) are essential for efficient large-area survey imaging and for taking moderate resolution spectra over a large spectral range. Both SOFIA and passively cooled Explorer observatories could benefit from this technology. Current first-light SOFIA instruments use small-format MIR FPA's of sizes 128x128 and 256x256, With the collaboration of Raytheon Infrared Operations (RIO), NASA-ARC has been testing the first device of this kind, a combination of 1) the ALADDIN III readout multiplexer, cryo-processed for 6K operation, with 2) SIRTF IRAC-like Sides IBC detector material. designed for higher QE and low dark current. Here we report requirements. design, and initial fabrication and testing of the first 1024x1024 Si:As IBC mid-IR detector array for these conditions. This device has exhibited low dark current, moderate noise levels, and greater than 200,000 electron linear well size at 6K operation. We conclude with suggestions for future device development for optimal performance under moderate background, SOFIA- and low Earth orbit observing conditions.

Ennico, Kimberly↗

NASA NTRSDate not supplied

Current Status of NASA’s Low-Cost Optical Terminal (LCOT) at Goddard Space Flight Center

This paper provides the status of ongoing work at NASA-Goddard Space Flight Center (GSFC) to build a low-cost flexible ground terminal for optical communication. For laser communication to be cost-effective for future missions, a global network of flexible optical terminals must be put in place. There is a need for a single ground terminal design capable of supporting multiple missions ranging from LEO to lunar distances. NASA’s Low-Cost Optical Terminal (LCOT) has a single modular design that can be quickly reconfigured to support different laser communications missions. The LCOT prototype uses a 70cm commercially available telescope designed with optical and quantum communications in mind. This telescope is currently being integrated with a state-of-the-art adaptive optics system, and novel high-power laser amplifier demonstrate its utility as an optical communications receiver by receiving a downlink from the recently launched Laser Communication Relay Demonstration (LCRD). LCOT uses commercially available components wherever possible, and where commercial options are not available, the LCOT team works with vendors to create commercial options. This paper discusses the development progress for the blueprint of NASA’s future global ground terminal network.

Laser communications↗