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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

MolViewSpec: a Mol* extension for describing and sharing molecular visualizations

Data visualization is a pivotal component of a structural biologist’s arsenal. The Mol* Viewer makes molecular visualizations available to broader audiences via most web browsers. While Mol* provides a wide range of functionality, it has a steep learning curve and is only available via a JavaScript interface. To enhance the accessibility and usability of web-based molecular visualization, we introduce MolViewSpec (molstar.org/mol-view-spec), a standardized approach for defining molecular visualizations that decouples the definition of complex molecular scenes from their rendering. Scene definition can include references to commonly used structural, volumetric, and annotation data formats together with a description of how the data should be visualized and paired with optional annotations specifying colors, labels, measurements, and custom 3D geometries. Developed as an open standard, this solution paves the way for broader interoperability and support across different programming languages and molecular viewers, enabling more streamlined, standardized, and reproducible visual molecular analyses. MolViewSpec is freely available as a Mol* extension and a standalone Python package.

Midlik, Adam [European Bioinformatics Institute (U↗
DOE OSTI2013

Assessing human rights impacts in corporate development projects

Human rights impact assessment (HRIA) is a process for systematically identifying, predicting and responding to the potential impact on human rights of a business operation, capital project, government policy or trade agreement. Traditionally, it has been conducted as a desktop exercise to predict the effects of trade agreements and government policies on individuals and communities. In line with a growing call for multinational corporations to ensure they do not violate human rights in their activities, HRIA is increasingly incorporated into the standard suite of corporate development project impact assessments. In this context, the policy world's non-structured, desk-based approaches to HRIA are insufficient. Although a number of corporations have commissioned and conducted HRIA, no broadly accepted and validated assessment tool is currently available. The lack of standardisation has complicated efforts to evaluate the effectiveness of HRIA as a risk mitigation tool, and has caused confusion in the corporate world regarding company duties. Hence, clarification is needed. The objectives of this paper are (i) to describe an HRIA methodology, (ii) to provide a rationale for its components and design, and (iii) to illustrate implementation of HRIA using the methodology in two selected corporate development projects—a uranium mine in Malawi and a tree farm in Tanzania. We found that as a prognostic tool, HRIA could examine potential positive and negative human rights impacts and provide effective recommendations for mitigation. However, longer-term monitoring revealed that recommendations were unevenly implemented, dependent on market conditions and personnel movements. This instability in the approach to human rights suggests a need for on-going monitoring and surveillance. -- Highlights: • We developed a novel methodology for corporate human rights impact assessment. • We piloted the methodology on two corporate projects—a mine and a plantation. • Human rights impact assessment exposed impacts not foreseen in ESIA. • Corporations adopted the majority of findings, but not necessarily immediately. • Methodological advancements are expected for monitoring processes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

A fast Monte Carlo cell-by-cell simulation for radiobiological effects in targeted radionuclide therapy using pre-calculated single-particle track standard DNA damage data

Introduction: We developed a new method that drastically speeds up radiobiological Monte Carlo radiation-track-structure (MC-RTS) calculations on a cell-by-cell basis. Methods: The technique is based on random sampling and superposition of single-particle track (SPT) standard DNA damage (SDD) files from a “pre-calculated” data library, constructed using the RTS code TOPAS-nBio, with “time stamps” manually added to incorporate dose-rate effects. This time-stamped SDD file can then be input into MEDRAS, a mechanistic kinetic model that calculates various radiation-induced biological endpoints, such as DNA double-strand breaks (DSBs), misrepairs and chromosomal aberrations, and cell death. As a benchmark validation of the approach, we calculated the predicted energy-dependent DSB yield and the ratio of direct-to-total DNA damage, both of which agreed with published in vitro experimental data. We subsequently applied the method to perform a superfast cell-by-cell simulation of an experimental in vitro system consisting of neuroendocrine tumor cells uniformly incubated with 177 Lu. Results and discussion: The results for residual DSBs, both at 24 and 48 h post-irradiation, are in line with the published literature values. Our work serves as a proof-of-concept demonstration of the feasibility of a cost-effective “in silico clonogenic cell survival assay” for the computational design and development of radiopharmaceuticals and novel radiotherapy treatments more generally.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Guide to Developing Energy Services Interfaces

This document provides guidance to develop communications interfaces that are highly interoperable and adhere to a set of energy services interface (ESI) principles. It can be applied in the context of information and communications technology interface standards and implementation profiles that enable the integration of a facility with responsive distributed energy resources (DER) into an electric power system consistent with the fundamental ESI principles. In this context, a DER facility may consist of a single DER with a communicating controller or may be as complex as a microgrid campus with several buildings and many DERs. This document is not a technical interface standard, but the requirements described can be used to check that existing, augmented, or new interface standards meet the interoperability requirements of the ESI concept. In this way, this guide for the ESI specification can support future advancements in developing interoperability standards and implementation profiles. The intended audience for this document is DER integration practitioners and ecosystem groups that are in the business of developing and implementing communications interfaces for DER integration. It is intended that these groups apply the information and processes in this document to develop communications standards and implementation profiles that are consistent with fundamental ESI principles.

2030.5↗
DOE OSTI2015

Sandia Data Archive (SDA) file specifications

The Sandia Data Archive (SDA) format is a specific implementation of the HDF5 (Hierarchal Data Format version 5) standard. The format was developed for storing data in a universally accessible manner. SDA files may contain one or more data records, each associated with a distinct text label. Primitive records provide basic data storage, while compound records support more elaborate grouping. External records allow text/binary files to be carried inside an archive and later recovered. This report documents version 1.0 of the SDA standard. The information provided here is sufficient for reading from and writing to an archive. Although the format was original designed for use in MATLAB, broader use is encouraged.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2021

Comparison of ISO and ANSI/ANS Nuclear Criticality Safety Standards [Slides]

This paper provides a high-level comparison between the international and domestic nuclear criticality safety (NCS) standards, as requested by members of the Nuclear Criticality Safety Division. Currently, there are 18 enacted American National Standards Institute (ANSI)/American National Standards (ANS) standards, and 1 ANSI/ANS standard, in progress. There are 11 NCS standards from the International Organization for Standardization (ISO), Technical Committee 85 (TC85) on Nuclear Energy, Subcommittee 5 (SC5) on Nuclear Fuel Cycle, Working Group 8 (WG8). NCS standard revisions are in progress for both standards organizations. The key differences between the ISO TC85/SC5/WG8 and ANSI/ANS-8 consensus NCS standards are summarized. The hard work done by the ANS-8 and WG8 volunteers allows for applicable, high-quality consensus standards for use by the NCS community. This paper defines the current status of each ANSI/ANS and ISO standard, the work in in progress, the revisions/amendments in progress, and WG8/ANS-8 non-standard business in progress. A forthcoming paper will compare the development process for ISO and ANSI/ANS standards.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Editorial: Towards the rapid and systematic assessment of vaccine technologies

The COVID-19 pandemic highlighted both the extraordinary potential of modern vaccinology and persistent challenges in how vaccine technologies are assessed. While vaccines can be developed and deployed at unprecedented speed, our ability to predict efficacy in a population is constrained by methodological difficulties, underreporting of negative results, and limited comparability across studies. This editorial introduces a Research Topic that brings together an interdisciplinary collection of experimental, computational, and theoretical contributions spanning multiple pathogens and vaccine platforms. Across these contributions, emerging themes emphasize the need for standardized immunogenicity metrics, transparent reporting including negative findings, and harmonized experimental protocols to support meaningful comparisons. This editorial highlights community practices and shared commitments – supported by researchers, funders, and journals – that could strengthen reproducibility, transparency, and cumulative learning in vaccine research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Comparison of Standard Wind Turbine Models with Vendor Models for Power System Stability Analysis: Preprint

The International Electrotechnical Commission Standard 61400-27-1 was published in February 2015. This standard deals with the development of generic terms and parameters to specify the electrical characteristics of wind turbines. Generic models of very complex technological systems, such as wind turbines, are thus defined based on the four common configurations available in the market. Due to its recent publication, the comparison of the response of generic models with specific vendor models plays a key role in ensuring the widespread use of this standard. This paper compares the response of a specific Gamesa dynamic wind turbine model to the corresponding generic IEC Type III wind turbine model response when the wind turbine is subjected to a three-phase voltage dip. This Type III model represents the doubly-fed induction generator wind turbine, which is not only one of the most commonly sold and installed technologies in the current market but also a complex variable-speed operation implementation. In fact, active and reactive power transients are observed due to the voltage reduction. Special attention is given to the reactive power injection provided by the wind turbine models because it is a requirement of current grid codes. Further, the boundaries of the generic models associated with transient events that cannot be represented exactly are included in the paper.

17 WIND ENERGY↗
DOE OSTI2018

Final Action on ESS-Related Proposed Changes to the 2018 ICC International Codes that will Make Up the 2021 I-Codes. Energy Storage System Safety, Special Briefing Paper

The goal of the DOE OE ESS Safety Roadmap is to foster confidence in the safety and reliability of energy storage systems (ESSs). Three interrelated objectives support the realization of that goal: research, codes and standards, and communication/coordination. The objective focused on codes and standards is as follows: To apply research and development (R&D) to support efforts that are focused on ensuring that codes and standards are available to enable the safe implementation of ESSs in a comprehensive, non-discriminatory and science-based manner. The following activities support that objective and realization of the goal: a. Review and assess codes and standards that affect the design, installation, and operation of ESSs. b. Identify gaps in knowledge that require research and analysis that can serve as a basis for criteria in those codes and standards. c. Identify areas in codes and standards that potentially need revision or enhancement and can benefit from activities conducted under R&D. d. Develop input for new or revisions to existing codes and standards through individual stakeholders, facilitated task forces, or through laboratory staff supporting these efforts. The purpose of this special briefing paper is to support the above objective by providing information about current and upcoming efforts being conducted by U.S. standards and model code developing organizations, specifically code changes associated with the 2018 Group A International Codes (I-Codes) of the International Code Council (ICC) that are relevant to ESSs.

25 ENERGY STORAGE↗
DOE OSTI2019

Energy Storage System Safety: ESS-Related Proposed Changes to the Group B 2018 ICC International Codes. Special Briefing Paper

The goal of the DOE OE ESS Safety Roadmap is to foster confidence in the safety and reliability of energy storage systems (ESSs). Three interrelated objectives support the realization of that goal: research, codes and standards, and communication/coordination. The objective focused on codes and standards is as follows: To apply research and development (R&D) to support efforts that are focused on ensuring that codes and standards are available to enable the safe implementation of ESSs in a comprehensive, non-discriminatory and science-based manner. The following activities support that objective and realization of the goal: a. Review and assess codes and standards that affect the design, installation, and operation of ESSs. b. Identify gaps in knowledge that require research and analysis that can serve as a basis for criteria in those codes and standards. c. Identify areas in codes and standards that potentially need revision or enhancement and can benefit from activities conducted under R&D. d. Develop input for new or revisions to existing codes and standards through individual stakeholders, facilitated task forces, or through laboratory staff supporting these efforts. The purpose of this special briefing paper is to support the above objective by providing information about current and upcoming efforts being conducted by U.S. standards and model code developing organizations, specifically code changes associated with the 2018 Group B International Codes (I-Codes) of the International Code Council (100)2 that are relevant to ESSs.

25 ENERGY STORAGE↗
DOE OSTI2025

The Artificial Intelligence Ontology: LLM-Assisted Construction of AI Concept Hierarchies

The Artificial Intelligence Ontology (AIO) is a systematization of artificial intelligence (AI) concepts, methodologies, and their interrelations. Developed via manual curation, with the additional assistance of large language models (LLMs), AIO aims to address the rapidly evolving landscape of AI by providing a comprehensive framework that encompasses both technical and ethical aspects of AI technologies. The primary audience for AIO includes AI researchers, developers, and educators seeking standardized terminology and concepts within the AI domain. We use the term “branches” for classes, and their subclasses, in our ontology that are subclasses of owl:Thing. AIO contains eight branches: Bias, Layer, Machine Learning Task, Mathematical Function, Model, Network, Preprocessing, and Training Strategy, each designed to support the modular composition of AI methods and facilitate a deeper understanding of deep learning architectures and ethical considerations in AI. AIO uses the Ontology Development Kit (ODK) for its creation and maintenance, with its content being more easily updated through AI-driven curation support. This approach not only ensures the ontology's relevance amidst the fast-paced advancements in AI but also significantly enhances its utility for researchers, developers, and educators by simplifying the integration of new AI concepts and methodologies. The ontology's utility is demonstrated through the annotation of AI methods data in a catalog of AI research publications and the integration into the BioPortal ontology resource, highlighting its potential for cross-disciplinary research. The AIO ontology is open source and is available on GitHub ( https://w3id.org/aio/ ) and BioPortal ( https://bioportal.bioontology.org/ontologies/AIO ).

Joachimiak, Marcin P. [Biosystems Data Science Dep↗
DOE OSTI2011

Prism-pair interferometry by homodyne interferometers with a common light source for high-accuracy measurement of the absolute refractive index of glasses

A prism-pair interferometer comprising two homodyne interferometers with a common light source was developed for high-precision measurements of the refractive index of optical glasses with an uncertainty of the order of 10{sup -6}. The two interferometers measure changes in the optical path length in the glass sample and in air, respectively. Uncertainties in the absolute wavelength of the common light source are cancelled out by calculating a ratio between the results from the interferometers. Uncertainties in phase measurement are suppressed by a quadrature detection system. The combined standard uncertainty of the developed system is evaluated as 1.1x10{sup -6}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Panel Session 116: Waste Management from Remediation of Legacy Sites or Unplanned Releases

Past experiences have shown that there is often a disconnect between Indigenous societies and Western society. This disconnect can be attributed to different value systems between these two group and is not limited to the USA and Canada but also extends into Australia, New Zealand, and the Central Asia Republics (the 'five Stans'). The intent of this Panel Session to give voice to representatives from Indigenous communities, the challenges presented in remediation processes, and potential solutions. Standard risk assessment assumptions developed for Western societies often do not adequately address the cultural and spiritual values that may be unique to indigenous societies. This panel focused on the perspectives of Indigenous societies (e.g., Indian Tribes (US), First Nations (Canada)) related to risk assessment of environmental remediation challenges, including deep geological disposal of HLW and ILW, near-surface disposal of LLW and in-situ entombment of nuclear reactor components, and environmental remediation of abandoned uranium mines and historic wastes. Standard risk assessment assumptions often do not adequately address the cultural and spiritual values that may be unique to indigenous societies. Factoring those into a risk assessment that still meets regulatory requirements and policies such as reasonably anticipated land use at US EPA CERCLA sites can be challenging but has the potential to lead to a site or facility approach that is more accepted. Panelists with presentations: The U.S. Nuclear Regulatory Commission Regulatory Process - A Path for Indigenous Knowledge? (Francis Cameron); Local Community Perceptions and Remediation Projects (Michelle Roberts); Indigenous Perspectives on Risk Assessment (Bob Watts); Navajo Superfund Program: Fundamental Law and Traditional Ecological Knowledge (Dariel Yazzie); Risk Assessment: Two Indigenous Approaches (Whitney Fraser)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Hydrogen quantitative risk assessment workshop proceedings.

The Quantitative Risk Assessment (QRA) Toolkit Introduction Workshop was held at Energetics on June 11-12. The workshop was co-hosted by Sandia National Laboratories (Sandia) and HySafe, the International Association for Hydrogen Safety. The objective of the workshop was twofold: (1) Present a hydrogen-specific methodology and toolkit (currently under development) for conducting QRA to support the development of codes and standards and safety assessments of hydrogen-fueled vehicles and fueling stations, and (2) Obtain feedback on the needs of early-stage users (hydrogen as well as potential leveraging for Compressed Natural Gas [CNG], and Liquefied Natural Gas [LNG]) and set priorities for %E2%80%9CVersion 1%E2%80%9D of the toolkit in the context of the commercial evolution of hydrogen fuel cell electric vehicles (FCEV). The workshop consisted of an introduction and three technical sessions: Risk Informed Development and Approach; CNG/LNG Applications; and Introduction of a Hydrogen Specific QRA Toolkit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Current Status of the DOE/NNSA Nuclear Criticality Safety Program Hands-on Criticality Safety Training Courses

In 2011, the US Department of Energy/National Nuclear Security Administration (DOE/NNSA) Nuclear Criticality Safety Program (NCSP) developed and piloted a 2-week nuclear criticality safety (NCS) practitioner course to support training and qualification of new NCS staff. The course was developed in accordance with the American National Standard Institute/American Nuclear Society (ANSI/ANS) standard for NCS training and qualifications (ANSI/ANS-8.26-2007). In 2013, an NCS manager’s course was developed for process supervisors, managers, regulators, and other professionals with NCS-related responsibilities. These courses consist of classroom education, facility training, and hands-on subcritical and critical experiments training. Each course is currently offered twice per year. The 2-week practitioner course offers a week of classroom training, with practical workshops and exercises focused on teaching students how to perform an NCS evaluation. The second week of training involves hands-on critical and subcritical experiments and measurements. The first week is offered in Las Vegas, Nevada, at the DOE Nevada Field Office or the National Atomic Testing Museum. Depending on the student’s clearance level, the second week is offered at Sandia National Laboratory (SNL) (uncleared and L-cleared students) or at the National Criticality Experiments Research Center (NCERC) (Q-cleared students). The 1-week manager’s course is offered at SNL or NCERC, depending on clearance or interest, and includes classroom and hands-on critical and subcritical experiments and measurements. This paper provides an overview and status report for the DOE/NNSA NCSP training courses in NCS and provides information about future course offerings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Airside HVAC BESTEST: HVAC Air-Distribution System Model Test Cases for ASHRAE Standard 140

This paper summarizes recent work to develop new airside HVAC equipment model analytical verification test cases for ANSI/ASHRAE Standard 140, Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. The analytical verification test method allows comparison of simulation results from a wide variety of building energy simulation programs with quasi-analytical solutions, further described below. Standard 140 is widely cited for evaluating software for use with performance-path energy efficiency analysis, in conjunction with well-known energy-efficiency standards including ASHRAE Standard 90.1, the International Energy Conservation Code, and other international standards. Airside HVAC Equipment is a common area of modelling not previously explicitly tested by Standard 140. Integration of the completed test suite into Standard 140 is in progress.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

Chapter III-2: Standards, Calibration and Testing of PV Modules and Solar Cells

This chapter covers common PV measurement techniques and shows how potential problems and sources of error are minimized through the development and use of common standards. Measurement uncertainty, however, remains a problem for some types of PV cells, and tests continue to be developed to address these issues.

14 SOLAR ENERGY↗