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DOE OSTI2015

Use of generic and site-specific underground research laboratories to support siting, design, and safety assessment - 15417

Under the auspices of the International Atomic Energy Agency (IAEA), nationally developed underground research laboratories (URLs) and associated research institutions are being offered for use by other nations. These facilities form an Underground Research Facilities (URF) Network for training in and demonstration of waste disposal technologies and the sharing of knowledge and experience related to geologic repository development, research, and engineering. In order to achieve its objectives, the URF Network regularly sponsors workshops and training events related to the knowledge base that is transferable between existing URL programs and to nations with an interest in developing a new URL. Toward that end, a three-day workshop was held in Albuquerque, New Mexico in October 2014 to identify and compare the understanding of URF Network members on the place and role of generic and site-specific URLs in the overall, iterative geological disposal development process, including repository siting, design, and post-closure safety assessment. Attention was also given to the need for URLs in salt host rock, since there is currently no such facility in operation in the world. This paper describes some of the outcomes of the workshop in the context of the general timeline for repository development and the evolving role of research, development, and demonstration (RD and D) activities in URLs. Of particular interest is the relationship between technology maturity, as measured by technology readiness level (TRL), and the stages or milestones in the repository development timeline. The long history of RD and D in worldwide URLs (> 40 years) can be argued to be the primary reason that nuclear waste disposal systems are currently at a high level of maturity. One of the key recommendations from the workshop was that an international, easily accessible knowledge base should soon be established to avoid the loss of important experiences and information obtained from existing and closed URLs. It was also recognized that a new generic URL in salt host rock would provide a number of benefits, but one should not be initiated until a national program specifically decides to site its repository in salt. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Software engineering to sustain a high-performance computing scientific application: QMCPACK

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum MonteCarlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion ofcontinuous integration (CI) targeting CPU, using GitHub Actions runners, and graphics processing units (GPU) in pre-exascalesystems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Dockercontainers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.

Godoy, William↗

DOE OSTI2022

Engineering of holocellulase in biomass-degrading fungi for sustainable biofuel production

Biofuels, such as bioethanol, are a clean and sustainable form of energy and have emerged as a viable alternative to fossil fuels. Plant biomass is an important raw material for the production of clean and renewable energy. The holocellulose contained in the composition of plants may be broken down into simple sugars, such as glucose, which are fermented by yeast to produce bioethanol. The conversion of glucose polymers into fermentable sugars is accomplished by enzymes known as holocellulases, which are produced by lignocellulolytic fungi. These enzymes act synergistically for the efficient degradation of cellulose polymers, and the fine and coordinated regulation of this process is performed by transcription factors (TFs). TFs are regulatory proteins that bind to the promoter region of their target genes (CAZymes, sugar transporters, signaling proteins, other TFs, etc.) to induce or repress their transcription. This review aims to understand the main regulatory mechanisms involved in plant biomass degradation by the most studied lignocellulolytic fungi Trichoderma sp., Aspergillus sp., Penicillium sp., and Neurospora crassa. In this context, the most studied TFs related to holocellulose degradation and genetic modification of TFs or promoters as a valuable tool to improve enzyme production for biotechnological purposes have been discussed. Furthermore, this review enables the expansion of knowledge on the regulation of the cellulolytic system of filamentous fungi and the application of this knowledge to the improvement of numerous bioproducts. Engineering TFs and promoters may yield more efficient strains that may be active in plant biomass hydrolysis. In this way, the technological processes for obtaining ethanol from lignocellulose may become more commercially viable.

09 BIOMASS FUELS↗

DOE OSTI2020

Communication of industry knowledge, best practices, and lessons learned in the space of cellulosic biofuels plant design, project development and execution and operations. Task 1 report

ExxonMobil Research and Engineering Company, via a technical services agreement, engages Idaho National Laboratory (INL) to provide general industry knowledge, best practices, and lessons learned in cellulosic ethanol plant design, project execution, and operations. INL will also assess publicly proposed cellulosic plant designs. The scope of work will be accomplished in three tasks: Task 1, Communicate industry knowledge; Task 2, Present high-level lessons learned; Task 3, Provide an engineering assessment of publicly proposed ethanol plant designs. This Task 1 report provides a high-level summary of general industry knowledge, best practice, and lessons learned in biomass feedstock logistics and integration with bioconversion processes.

09 BIOMASS FUELS↗

DOE OSTI2014

TH-D-16A-01: Medical Physics Workshop: Editorial Vision and Guidance On Writing and Reviewing Papers

On January 1, 2014, editorial leadership of Medical Physics passed from esteemed long-time Editor Bill Hendee to a collective editorial group composed of the three presenters listed above. In this presentation, we would like to outline our vision for the future of Medical Physics and review recent work-in-progress initiatives to implement this vision. Finally, we will close with guidance to authors on how to write a good Medical Physics paper. Vision for Medical Physics and current initiatives: Jeff Williamson, Editor-in-Chief We cannot improve on Dr. Hendee's succinct vision statement “to continue the Journal's tradition of publishing the very best science that propels our discipline forward and improves our contribution to patient care.” More concretely, the Journal should be s the preeminent forum for electronic exchange of cutting edge medical physics science. We seek to identify the best contributions in (a) high impact clinical physics innovations; (b) clinical translation and validation of basic science innovations; or (c) cutting edge basic science developments with potential for patient care improvements. Among the challenges and opportunities we face are: are electronic-only and open access publishing; trends towards more interactive, social-media based scientific communities; and diversification of the medical physics research, authorship, and readership domains, including clinical applications quite foreign to core ABR clinical competencies. To address these issues over the next 3 years, we have reduced the size of our Editorial Board and focused its efforts on improving the Journal's impact through 4 working groups (WGs): WG-1: Review process quality and selectivity Creation of 120 member Board of Associate Editors to improve review uniformity by placing Ms. management in fewer hands New reviewer guidelines and templates Answer: “what is the scope of medical physics research?” Recursive taxonomy for tagging review expertise and article contents WG-2 Improving reader experience Redesigning http://MedPhys.org to host interactive features and gateway to electronic issue archive Experimentation with interactive features beginning with “Point/Counterpoint” Data mining and Journal quality evaluation Find out who are audiences are Identify characteristics of high impact articles Measure effectiveness of innovations Outreach to related communities Special issues presenting high-impact work in designated subcommunities Addressing the needs of new research constituencies: engineers, biophysicists, clinicians Guidelines and templates for reviewers and associate editors: Shiva Das, Therapy Physics Editor We will discuss the Med. Phys. review process and a new initiative to create review templates that attempts to address current shortcomings. Template design is informed by the literature on of the review process effectiveness and practices of other journals. Its goals are to provide authors more constructive criticism to improve the manuscript; quantifying perceived importance and potential impact; and providing structured sections that prompt the reviewer to addresses important technical and editorial elements. While the template is recommended to be used, reviewers could alternatively enter their comments in the older free-form style. The expectations of the template are that it will enable consistently thorough, high quality reviews that accurately separate acceptable vs. substandard submissions but continue our tradition of helping authors to enhance papers with high potential. Ultimately, the goal is to reduce variability and subjectivity in the peer-review process, in turn leading to articles with higher research and clinical impact. We will also discuss interesting perspectives from several journals on aspects of the peer-review process such as public input via comments, influence of author-suggested reviewers, and bias in reviewer selection. Writing good scientific papers and responding to critiques: Mitch Goodsitt, Imaging Physics Editor The essential components of the abstract, introduction, methods, discussion and conclusion sections, as well as the desired writing style and style of the figures and tables will be reviewed. Publishable Medical Physics Ms. must include a clear and concise statement of the novelty and clinical and/or scientific importance of their work. Examples of novelty include: new technical solution to an important clinical problem; new generalizable knowledge; or first demonstration that an existing engineering solution solves a clinical problem. Authors must also include: sufficient background information and rationale; enough detail that the work can be reproduced by others; sufficient statistical analysis to refute or validate their hypothesis, how it compares to; is distinct from, and improves upon others' work; and the limitations of their study. When the authors receive critiques from the referees and associate editor, the authors should provide a detailed point-bypoint response to each comment. We now ask that the authors' rebuttal include the text of the original criticism, the authors' response, and the modified text along with the line numbers in the revised article. We also ask that the new text be highlighted in a different font color in the revised submission. These changes and others will be discussed. Their purpose is to facilitate the review process.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

Model-Based Approaches to Generate Knowledge from Data in a Plant Reliability Context

One challenge that nuclear power plant system engineers are facing is continuous generation of an extremely large amount of equipment reliability (ER) data. These data elements come in textual (e.g., condition reports) and numeric (e.g., generated by monitoring systems) forms. They provide system engineers with valuable insights and information by discovering anomalous behaviors or degradation trends, identifying possible causes behind such behaviors and trends, and predicting their direct consequences. This paper directly targets the knowledge generation from ER data by putting “data into context.” We employ model-based system engineering (MBSE) of systems and assets to represent and capture their architecture and functional (i.e., cause-effect) relations. ER data elements are processed by first identifying which of the developed MBSE elements they are referring to. This task is harder for textual data since the information contained in issue or maintenance reports needs to be “understood” by a computational tool. We called this process “knowledge extraction” since our methods extract knowledge from textual data. Last, once numeric and textual ER data elements have been processed and “understood,” we discover possible cause-effect relations among them. This is performed by observing whether a logical connection through the MBSE models exists, and if there is a temporal relationship among them. The logic and temporal are the two main ingredients to perform “machine reasoning” from ER data.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Embedded Hardware Solution for Cybersecurity in Industrial Control Systems

Industrial Control Systems are the backbone of manufacturing, power, and critical infrastructure. These systems are made up of electronic and mechanical devices that operate on complex feedback systems that allow the production of consumer products, electricity, clean water, and nuclear industries. This broad reach of cybersecurity has earned it a place in the strategic roadmaps for many government agencies, including the Department of Energy. Their efforts stem from two general initiatives which are to improve cybersecurity in the energy sector and to strengthen effectiveness of Department of Energy incident management capabilities. Particular emphasis is in improving learning and preservations of knowledge at the labs, and to encourage collaboration between the labs. This project aims to develop Savannah River National Laboratory’s knowledge of industrial control systems cybersecurity by providing our engineers the opportunity to learn and execute advanced concepts in cybersecurity to real problems in industrial control systems. Successful execution of this project will enhance Savannah River National Laboratory’s knowledge and capability in the realm of Industrial Control System and Operational Technology cybersecurity as well as advance understanding of defensive needs in these environments. This will directly impact Savannah River National Laboratory’s capability to contribute and collaborate with Department of Energy, other Labs, and commercial partners in meeting Department of Energy national industrial control systems/Operations Technology cybersecurity goals.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Analysis of the Current and Future Impacts of the AECOM Early Career Technical Exchange - 18497

As the average age of the engineering workforce approaches retirement, early career professionals are hired to supplement the decreasing workforce. Their transition is challenging to implement because new hires typically lack the experience that DOE's nuclear waste facilities have come to rely on. AECOM-partnered corporations have developed the Early Career Professionals Technology Exchange (ECPTE) program to facilitate new hire transitions. This program includes semi-annual workshops that develop both soft and technical skills through extensive networking opportunities, technical presentations, facility tours, and workshop preparation. Early career participants develop reliable peer networks that support their technical collaboration. AECOM's Facility Area Coordination Team (FACT) supports the program by participating during their workshops, which are been scheduled to coincide with ECPTE workshops, allowing early career professionals the opportunity to network with management and technical experts in addition to peers. Early career professionals conduct technical presentations on topics associated with their facilities and projects, developing technical communication skills utilized in professional settings. Early career leadership at the hosting facility prepares tours of local projects for interested attendees. By attending these presentations and tours, attendees gain an understanding of facilities and projects in the U. S. Department of Energy nuclear complex. Since the initiation of the ECPTE, an increasing number of AECOM-partnered corporations have begun to participate in the program. Based on participant interviews and program reviews, this paper discusses the expanding ECPTE program and its impacts on the participants, the facility, and the AECOM-partnered corporations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Characterization of ferredoxins involved in electron transfer pathways for nitrogen fixation implicates differences in electronic structure in tuning 2[4Fe 4S] Fd activity

Ferredoxins (Fds) are small proteins which shuttle electrons to pathways like biological nitrogen fixation. Physical properties tune the reactivity of Fds with different pathways, but knowledge on how these properties can be manipulated to engineer new electron transfer pathways is lacking. Recently, we showed that an evolved strain of Rhodopseudomonas palustris uses a new electron transfer pathway for nitrogen fixation. This pathway involves a variant of the primary Fd of nitrogen fixation in R. palustris, Fer1, in which threonine at position 11 is substituted for isoleucine (Fer1 T11I ). To understand why this substitution in Fer1 enables more efficient electron transfer, we used in vivo and in vitro methods to characterize Fer1 and Fer1 T11I . Electrochemical characterization revealed both Fer1 and Fer1 T11I have similar redox transitions (–480 mV and – 550 mV), indicating the reduction potential was unaffected despite the proximity of T11 to an iron-sulfur (Fe—S) cluster of Fer1. Additionally, disruption of hydrogen bonding around an Fe—S cluster in Fer1 by substituting threonine with alanine (T11A) or valine (T11V) did not increase nitrogenase activity, indicating that disruption of hydrogen bonding does not explain the difference in activity observed for Fer1 T11I . Electron paramagnetic resonance spectroscopy studies revealed key differences in the electronic structure of Fer1 and Fer1 T11I , which indicate changes to the high spin states and/or spin-spin coupling between the Fe—S clusters of Fer1. Finally, our data implicates these electronic structure differences in facilitating electron flow and sets a foundation for further investigations to understand the connection between these properties and intermolecular electron transfer.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Numerical and experimental investigation of melting with internal heat generation within cylindrical enclosures

There have been significant efforts by the heat transfer community to investigate the melting phenomenon of materials. These efforts have included the analytical development of equations to represent melting, numerical development of computer codes to assist in modeling the phenomena, and collection of experimental data. The understanding of the melting phenomenon has application in several areas of interest, for example, the melting of a Phase Change Material (PCM) used as a thermal storage medium as well as the melting of the fuel bundle in a nuclear power plant during an accident scenario. The objective of this research is two-fold. First a numerical investigation, using computational fluid dynamics (CFD), of melting with internal heat generation for a vertical cylindrical geometry is presented. Second, to the best of authors knowledge, there are very limited number of engineering experimental results available for the case of melting with Internal Heat Generation (IHG). An experiment was performed to produce such data using resistive, or Joule, heating as the IHG mechanism. The numerical results are compared against the experimental results and showed favorable correlation. Uncertainties in the numerical and experimental analysis are discussed. Based on the numerical and experimental analysis, recommendations are made for future work.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Analysis of vibronic coupling in a 4f molecular magnet with FIRMS

Vibronic coupling, the interaction between molecular vibrations and electronic states, is a fundamental effect that profoundly affects chemical processes. In the case of molecular magnetic materials, vibronic, or spin-phonon, coupling leads to magnetic relaxation, which equates to loss of magnetic memory and loss of phase coherence in molecular magnets and qubits, respectively. The study of vibronic coupling is challenging, and most experimental evidence is indirect. Here we employ far-infrared magnetospectroscopy to directly probe vibronic transitions in [Yb(trensal)] (where H 3 trensal = 2,2,2-tris(salicylideneimino)trimethylamine). We find intense signals near electronic states, which we show arise due to an “envelope effect” in the vibronic coupling Hamiltonian, which we calculate fully ab initio to simulate the spectra. We subsequently show that vibronic coupling is strongest for vibrational modes that simultaneously distort the first coordination sphere and break the C 3 symmetry of the molecule. With this knowledge, vibrational modes could be identified and engineered to shift their energy towards or away from particular electronic states to alter their impact. Hence, these findings provide new insights towards developing general guidelines for the control of vibronic coupling in molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2021

AtomSets as a hierarchical transfer learning framework for small and large materials datasets

Abstract Predicting properties from a material’s composition or structure is of great interest for materials design. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when dealing with large materials data. However, deep learning models suffer in the small data regime that is common in materials science. Here we develop the AtomSets framework, which utilizes universal compositional and structural descriptors extracted from pre-trained graph network deep learning models with standard multi-layer perceptrons to achieve consistently high model accuracy for both small compositional data (<400) and large structural data (>130,000). The AtomSets models show lower errors than the graph network models at small data limits and other non-deep-learning models at large data limits. They also transfer better in a simulated materials discovery process where the targeted materials have property values out of the training data limits. The models require minimal domain knowledge inputs and are free from feature engineering. The presented AtomSets model framework can potentially accelerate machine learning-assisted materials design and discovery with less data restriction.

Chen, Chi (ORCID:0000000180087043)↗

DOE OSTI2017

Intergenerational responses of wheat (Triticum aestivum L.) to cerium oxide nanoparticles exposure

The intergenerational impact of engineered nanomaterials in plants is a major knowledge gap in the literature. A soil microcosm study was performed to assess the effects of multi-generational exposure of wheat (Triticum aestivum L.) to cerium oxide nanoparticles (CeO 2 -NPs). Seeds from plants that were exposed to 0, 125, and 500 mg CeO 2 -NPs kg -1 soil (Ce-0, Ce-125 or Ce-500, respectively) in first generation (S1) were cultivated in factorial combinations of Ce-0, Ce-125 or Ce-500 to produce second generation (S2) plants. The factorial combinations for first/second generation treatments in Ce-125 were S1-Ce-0/S2-Ce-0, S1-Ce-0/S2-Ce-125, S1-Ce-125/S2-Ce-0 and S1-Ce-125/S2-Ce-125, and in Ce-500 were S1-Ce-0/S2-Ce-0, S1-Ce-0/S2-Ce-500, S1-Ce-500/S2-Ce-0 and S1-Ce-500/S2-Ce-500. Agronomic, elemental, isotopic, and synchrotron X-ray fluorescence (XRF) and X-ray absorption near-edge spectroscopy (XANES) data were collected on second generation plants. Results showed that plants treated during the first generation only with either Ce-125 or Ce-500 (e.g. S1-Ce-125/S2-Ce-0 or S1-Ce-500/S2-Ce-0) had reduced accumulation of Ce (61 or 50%), Fe (49 or 58%) and Mn (34 or 41%) in roots, and δ 15 N (11 or 8%) in grains compared to the plants not treated in both generations (i.e. S1-Ce-0/S2-Ce-0). Plants treated in both generations with Ce-125 (i.e. S1-Ce-125/S2-Ce-125) produced grains that had lower Mn, Ca, K, Mg and P relative to plants treated in the second generation only (i.e. S1-Ce-0/S2-Ce-125). In addition, synchrotron XRF elemental chemistry maps of soil/plant thin-sections revealed limited transformation of CeO 2 -NPs with no evidence of plant uptake or accumulation. The findings demonstrated that first generation exposure of wheat to CeO 2 -NPs affects the physiology and nutrient profile of the second generation plants. However, the lack of concentration-dependent responses indicate that complex physiological processes are involved which alter uptake and metabolism of CeO 2 -NPs in wheat.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Structural basis for divergent and convergent evolution of catalytic machineries in plant aromatic amino acid decarboxylase proteins

Radiation of the plant pyridoxal 5'-phosphate (PLP)-dependent aromatic L -amino acid decarboxylase (AAAD) family has yielded an array of paralogous enzymes exhibiting divergent substrate preferences and catalytic mechanisms. Plant AAADs catalyze either the decarboxylation or decarboxylation-dependent oxidative deamination of aromatic L -amino acids to produce aromatic monoamines or aromatic acetaldehydes, respectively. These compounds serve as key precursors for the biosynthesis of several important classes of plant natural products, including indole alkaloids, benzylisoquinoline alkaloids, hydroxycinnamic acid amides, phenylacetaldehyde-derived floral volatiles, and tyrosol derivatives. In this paper, we present the crystal structures of four functionally distinct plant AAAD paralogs. Through structural and functional analyses, we identify variable structural features of the substrate-binding pocket that underlie the divergent evolution of substrate selectivity toward indole, phenyl, or hydroxyphenyl amino acids in plant AAADs. Moreover, we describe two mechanistic classes of independently arising mutations in AAAD paralogs leading to the convergent evolution of the derived aldehyde synthase activity. Applying knowledge learned from this study, we successfully engineered a shortened benzylisoquinoline alkaloid pathway to produce (S)-norcoclaurine in yeast. This work highlights the pliability of the AAAD fold that allows change of substrate selectivity and access to alternative catalytic mechanisms with only a few mutations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

A Decision Support System to Compile Environmental Mitigations from Hydropower Licensing Documents

The process of deciphering, extracting, and compiling information from texts dense with domain-specific terminology and technical jargon is a challenging endeavor. It demands considerable expertise and deep knowledge in the respective field, resulting in a labor-intensive process when executed by humans. Furthermore, the task of identifying multiple class labels in extensive texts presents a challenge due to intra- and inter-reader variability, making the process time-consuming and costly.We’re introducing a user-friendly graphical interface, fortified with a BERT model-powered decision support system. This advanced system aims to augment efficiency, curtail data collection time, and sustain high precision in data acquisition. It is instrumental in deciphering and synthesizing intricate texts teeming with a spectrum of expressions, even within similar mitigation categories. Such tasks traditionally demand substantial human effort and specialized knowledge in the domain.Our system is specifically engineered for the task of extracting environmental mitigation information to promote sustainable hydropower development from licenses issued by the Federal Energy Regulatory Commission (FERC). These license documents are comprehensive, each containing over 15,000 words and requiring the identification of 135 different class labels. We anticipate that our system will boost reading speed, improve the consistency of classification outputs among readers, and contribute to the development of a robust scientific database of environmental mitigations associated with the 2,000+ non-federal hydropower facilities licensed by FERC in the United States.

Yoon, Hong-Jun [ORNL] (ORCID:0000000254505878)↗

DOE OSTI2022

A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide

Uranium dioxide (UO 2 ) is the primary fuel material that is used in current nuclear reactors. As one of the most fundamental material parameters, grain boundary (GB) energy strongly influences many fuel properties, and the influences depend on the characters and properties of individual GBs. Using molecular dynamics simulations, a high throughput survey of GB energy in UO 2 was carried out for the purpose of elucidating the roles of GB geometry such as misorientation and inclination, as well as the bonding nature of UO 2 , in affecting GB energy. GB energies in CeO 2 were calculated as well for comparison with UO2toinvestigate the generality of GB energy anisotropy in fluorite phase oxides. The results show significant GB energy anisotropy in both UO 2 and CeO 2 that is associated with the cubic symmetry of the fluorite structure. More interestingly, the GB anisotropy is found to be dependent not only on the crystal structure but also the ionic bonding. As such, the GB energy anisotropy in fluorite oxides has significant differences compared with that in fcc metals. We report that the data obtained and the increased knowledge on GB anisotropy will facilitate GB engineering for nuclear fuels with improved properties

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

TH-C-204-00: Medical Physics Workshop: An Update On the Journal’s Improvement Activities and Guidance On Writing and Reviewing Papers

In this presentation, the Editors will outline our vision for the future of Medical Physics and review recent work-in-progress initiatives to implement this vision. Finally, we will close with guidance to authors on how to write a good Medical Physics paper. A major focus will be the transition to a new publisher in 2017 following a more than 40-year association with American Institute of Physics Publishing (AIPP). Vision for Medical Physics and status of current initiatives: Jeff Williamson, Editor-in-Chief The broad vision of Medical Physics is “to continue the Journal’s tradition of publishing the very best science that propels our discipline forward and improves our contribution to patient care.” More concretely, the Journal should be the preeminent forum for exchange of cutting edge medical physics science. We seek to identify the best contributions in (a) high impact clinical physics innovations; (b) clinical translation and validation of basic science innovations; and (c) cutting edge basic science developments with potential for patient care improvements. Among the challenges and opportunities, we face are: electronic-only and open access publishing; competition from new radiological science journals; trends towards more interactive, social-media based scientific communities; and diversification of the medical physics research, authorship, and readership domains, including clinical applications quite foreign to core ABR clinical competencies. Recently implemented and ongoing initiatives include: Revised Table of Contents (TOC) and more contemporary topical submission categories Structured review template in HTML format Comprehensive hierarchical taxonomy for identifying reviewer expertise Formal process for soliciting high quality and impact Review and Vision 20/20 Articles We have recruited four Review Article Co-editors: John Rowlands and Ingrid Reiser (imaging physics) and Joao Seco and Tim Zhu (therapy physics). The Co-Editors will identify timely topics and solicit high profile authors to submit review manuscripts. To submit an article, authors will need to work with an assigned Co-Editor to develop a mutually acceptable outline and abstract. 5) A new and exciting class of articles: Medical Physics Dataset Articles (MPDAs) MPDAs describe scientifically or clinically valuable open-access datasets with high potential for contributing to the research of medical physicists working on related problems. In contrast to Research Articles, MPDAs should not include hypothesis testing; or data analyses supporting generalizable conclusions. The publically accessible dataset must be permanently archived before the MPDA can be published. This initiative is being led by Joe Deasy. Update on new publisher transition: The transition of AAPM scientific publishing operations to a major publishing house is a major opportunity to expand Medical Physics readership and its scholarly impact. The advantages include: (a) common manuscript management and web hosting platforms for Medical Physics and its sister journal, JACMP; (b) greater than 4-fold expansion of subscribing institutions; and (c) resources to mount data-driven, highly targeted marketing campaigns to enhance citation and download rates. A transition update of this epochal development, which has only begun as of this writing (3/31/16), will be given. Improving manuscript quality via structured reviews, enhanced scientific category taxonomy, and outreach: Shiva Das, Therapy Physics Editor Medical Physics is committed to continuous improvement with the ultimate goal of improving the potential impact of accepted manuscripts. In order to do so, Medical Physics must be able to tap into important/emerging areas and be able to select high quality contributions consistently via discerning reviews. Improving the quality of reviews is crucial to selecting high quality manuscripts and also to improving manuscript impact via feedback in the review process. With this in mind, Medical Physics is in the process of: (a) fostering outreach to important areas that are currently underrepresented in Medical Physics; (b) implementing a structured template review form; and (c) implementing a comprehensive scientific category taxonomy to identify reviewers who are best suited to an article. Outreach efforts have begun to various scientific areas. Strategies to increase submissions from these areas will be discussed. As a consequence of this effort, a special issue on particle therapy is under development. A review template was implemented in late 2014 on a limited test basis. Based on reviewer feedback, the template was restructured and shortened to capture essential review elements. The restructured template is due to be released shortly. The new scientific category taxonomy is in the process of being deployed to reviewers and associate editors. Salient aspects of the structured review template and scientific category taxonomy will be discussed in this talk. Writing good scientific papers and responding to critiques: Mitch Goodsitt, Imaging Physics Editor The essential components of the abstract, introduction, methods, discussion and conclusion sections of manuscripts, as well as the desired writing style and style of the figures and tables will be reviewed. Publishable Medical Physics manuscripts must include clear and concise statements of the novelty and clinical and/or scientific importance of the authors’ work. Examples of novelty include: new technical solution to an important clinical problem; new generalizable knowledge; and first demonstration that an existing engineering solution solves a clinical problem. Please note that we encourage authors of recently published conference proceedings (e.g., SPIE, IEEE) papers on novel medical physics related work to submit more substantial versions of that work to our journal. All submissions must include: sufficient background information and rationale; enough detail for others to reproduce the authors’ work; sufficient statistical analysis to refute or validate the authors’ hypotheses; a description of how the present work compares to, is distinct from, and improves upon others’ work; and sections devoted to the limitations of the study and future directions. Writing should be polished. Poor wording, grammar and composition frustrate the review process. Our journal does not have copyeditors for revising manuscripts. When authors receive critiques from the referees and associate editor, the authors should provide a detailed point-by-point response to each comment. The authors’ rebuttal should include the text of the original criticism, the authors’ response, and a pasted copy of the modified text along with the line numbers in the revised article. The new text should be highlighted in a different font color in the revised submission. Following these recommendations will improve submissions and facilitate the review process.

60 APPLIED LIFE SCIENCES↗