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DOE OSTI2023

Pitfalls in the n -mode representation of vibrational potentials

Simulations of anharmonic vibrational motion rely on computationally expedient representations of the governing potential energy surface. The n-mode representation (n-MR)—effectively a many-body expansion in the space of molecular vibrations—is a general and efficient approach that is often used for this purpose in vibrational self-consistent field (VSCF) calculations and correlated analogues thereof. In the present analysis, a lack of convergence in many VSCF calculations is shown to originate from negative and unbound potentials at truncated orders of the n-MR expansion. For cases of strong anharmonic coupling between modes, the n-MR can both dip below the true global minimum of the potential surface and lead to effective single-mode potentials in VSCF that do not correspond to bound vibrational problems, even for bound total potentials. The present analysis serves mainly as a pathology report of this issue. Furthermore, this insight into the origin of VSCF non-convergence provides a simple, albeit ad hoc, route to correct the problem by “painting in” the full representation of groups of modes that exhibit these negative potentials at little additional computational cost. Somewhat surprisingly, this approach also reasonably approximates the results of the next-higher n-MR order and identifies groups of modes with particularly strong coupling. The method is shown to identify and correct problematic triples of modes—and restore SCF convergence—in two-mode representations of challenging test systems, including the water dimer and trimer, as well as protonated tropine.

Chemistry↗

DOE OSTI2019

Aspects of Solvers for Large-Scale Coupled Problems in Porous Media

This report summarizes solution strategies for discrete systems occurring in the simulation of processes in the subsurface. The focus is on scalable solvers for large and coupled systems. The goal of this work is to enable researchers to select suitable algorithms and parameter settings to efficiently solve their problems. The work provides an overview of existing methods, highlighting their features, potential, and also frequent pitfalls. Numerical examples are provided for single phase flow, density driven flow and poroelasticity.Aspects of multiphase flow are discussed briefly; a detailed discussion of reactive transport is beyond the scope of the article. Future trends are discussed.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2019

Modern Modal Testing: A Cautionary Tale

Over the past 50 years, great advances have been achieved in both analytical modal analysis (i.e. finite element models and analysis) and experimental modal analysis (i.e. modal testing) in aerospace and other fields. With the advent of more powerful computers, higher performance instrumentation and data acquisition systems, and powerful linear modal extraction tools, analysts and test engineers have a breadth and depth of technical resources only dreamed of by our predecessors. However, some observed recent trends indicate that hard lessons learned are being forgotten or ignored, and possibly fundamental concepts are not being understood. These trends have the potential of leading to the degradation of the quality of and confidence in both analytical and test results. These trends are a making of our own doing, and directly related to having ever more powerful computers, programmatic budgetary pressures to limit analysis and testing, and technical capital loss due to the retirement of the senior component of a bimodal workforce. This paper endeavors to highlight some of the most important lessons learned, common pitfalls to hopefully avoid, and potential steps that may be taken to help reverse this trend.

bimodal workforce↗

NASA NTRS2019

Modern Modal Testing: A Cautionary Tale IMAC XXVII

bimodal workforce↗

NASA NTRS2017

Cause and Cure - Deterioration in Accuracy of CFD Simulations with Use of High-Aspect-Ratio Triangular/Tetrahedral Grids

Traditionally high-aspect ratio triangular/tetrahedral meshes are avoided by CFD researchers in the vicinity of a solid wall, as it is known to reduce the accuracy of gradient computations in those regions. Although for certain complex geometries, the use of high-aspect ratio triangular/tetrahedral elements in the vicinity of a solid wall can be replaced by quadrilateral/prismatic elements, ability to use triangular/tetrahedral elements in such regions without any degradation in accuracy can be beneficial from a mesh generation point of view. The benefits also carry over to numerical frameworks such as the space-time conservation element and solution element (CESE), where simplex elements are the mandatory building blocks. With the requirement of the CESE method in mind, a rigorous mathematical framework that clearly identifies the reason behind the difficulties in use of such high-aspect ratio simplex elements is formulated using two different approaches and presented here. Drawing insights from the analysis, a potential solution to avoid that pitfall is also provided as part of this work. Furthermore, through the use of numerical simulations of practical viscous problems involving high-Reynolds number flows, how the gradient evaluation procedures of the CESE framework can be effectively used to produce accurate and stable results on such high-aspect ratio simplex meshes is also showcased.

CESE Method↗

DOE OSTI2018

Imaging of Acute Traumatic Aortic Injury

Purpose of Review: This article aims to review the key aspects of the imaging evaluation of acute traumatic aortic injury (ATAI) with an emphasis on factors that affect management of these patients. Recent Findings: In the setting of trauma, the chest radiograph typically serves as the initial imaging evaluation and can be useful in detecting signs of mediastinal hematoma. In the current era, definitive diagnosis of ATAI is made with computed tomography (CT), where indirect and direct findings of ATAI can enable a confident diagnosis. Knowledge of potential technical and anatomic CT imaging pitfalls can prevent misdiagnosis of ATAI. Summary: Diagnosis of ATAI in the setting of blunt or penetrating trauma relies heavily on timely and accurate imaging interpretation. Once the diagnosis is made, a meaningful report including appropriate descriptors of the characteristics and location of ATAI should be generated by the radiologist to help direct management.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

3D printed segmented electrodes for water desalination

In this project, we attempted to use additive manufacturing techniques to produce capacitive deionization (CDI) devices with improved performance. Direct ink writing, two-photon polymerization, and microstereolithography were used to produce segmented electrodes for CDI with a lower thickness than can be produced currently with bulk fabrication methods. The electrode thickness is a principle driver of device resistance, and, therefore, the energy consumption of the device. While we identified several pitfalls for producing interdigitated electrodes with low thickness and potential paths to overcome them, we were unable to print a useful structure within the scope of this project.

36 MATERIALS SCIENCE↗

NASA NTRS2011

The Development of NASA's Fault Management Handbook

Disciplined approach to Fault Management (FM) has not always been emphasized by projects, contributing to major schedule and cost overruns. Progress is being made on a number of fronts outside of Handbook effort: (1) Processes, Practices and Tools being developed at some Centers and Institutions (2) Management recognition . Constellation FM roles, Discovery/New Frontiers mission reviews (3) Potential Technology solutions . New approaches could avoid many current pitfalls (3a) New FM architectures, including model ]based approach integrated with NASA fs MBSE efforts (3b) NASA fs Office of the Chief Technologist: FM identified in seven of NASA fs 14 Space Technology Roadmaps . opportunity to coalesce and establish thrust area to progressively develop new FM techniques FM Handbook will help ensure that future missions do not encounter same FM ]related problems as previous missions Version 1 of the FM Handbook is a good start.

Fault Management↗

NASA NTRS2011

The Development of NASA's Fault Management Handbook

Disciplined approach to Fault Management (FM) has not always been emphasized by projects, contributing to major schedule and cost overruns: (1) Often faults aren't addressed until nominal spacecraft design is fairly stable. (2) Design relegated to after-the-fact patchwork, Band-Aid approach. Progress is being made on a number of fronts outside of Handbook effort: (1) Processes, Practices and Tools being developed at some Centers and Institutions (2) Management recognition. Constellation FM roles, Discovery/New Frontiers mission reviews (3) Potential Technology solutions. New approaches could avoid many current pitfalls (3a) New FM architectures, including model-based approach integrated with NASA's MBSE (Model-Based System Engineering) efforts (3b) NASA's Office of the Chief Technologist: FM identified in seven of NASA's 14 Space Technology Roadmaps. Opportunity to coalesce and establish thrust area to progressively develop new FM techniques. FM Handbook will help ensure that future missions do not encounter same FM-related problems as previous missions. Version 1 of the FM Handbook is a good start: (1) Still need Version 2 Agency-wide FM Handbook to expand Handbook to other areas, especially crewed missions. (2) Still need to reach out to other organizations to develop common understanding and vocabulary. Handbook doesn't/can't address all Workshop recommendations. Still need to identify how to address programmatic and infrastructure issues.

Fault Management↗

DOE OSTI2024

Beyond the Hype: Navigating the Promise and Pitfalls of Multi-Modal Models for Materials Science

Multi-modal models offer great potential for accelerating discovery in materials and chemical systems, but their adoption raises crucial questions: What materials science challenges are best addressed by multi-modal approaches? How do we weigh the benefits against the resource investment required for multi-modal data acquisition? And critically, how can we optimize experimental workflows to leverage these models effectively? In this presentation, I will delve into the development of multi-modal characterization and analytics, focusing on their application in the demanding fields of next-generation microelectronics and energy storage materials. I will share challenges encountered in designing these workflows, highlighting lessons learned and posing questions that remain unanswered.

AI↗

DOE OSTI2022

Functional characterization of prokaryotic dark matter: the road so far and what lies ahead

Eight-hundred thousand to one trillion prokaryotic species may inhabit our planet. Yet, fewer than two-hundred thousand prokaryotic species have been described. This uncharted fraction of microbial diversity, and its undisclosed coding potential, is known as the “microbial dark matter” (MDM). Next-generation sequencing has allowed to collect a massive amount of genome sequence data, leading to unprecedented advances in the field of genomics. Still, harnessing new functional information from the genomes of uncultured prokaryotes is often limited by standard classification methods. These methods often rely on sequence similarity searches against reference genomes from cultured species. This hinders the discovery of unique genetic elements that are missing from the cultivated realm. It also contributes to the accumulation of prokaryotic gene products of unknown function among public sequence data repositories, highlighting the need for new approaches for sequencing data analysis and classification. Increasing evidence indicates that these proteins of unknown function might be a treasure trove of biotechnological potential. Here, we outline the challenges, opportunities, and the potential hidden within the functional dark matter (FDM) of prokaryotes. We also discuss the pitfalls surrounding molecular and computational approaches currently used to probe these uncharted waters, and discuss future opportunities for research and applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Simulating charged defects at database scale

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is, therefore, crucial for understanding the growth and operation of materials, especially for optoelectronics applications. In this work, we present a general-purpose Python framework for the analysis of point defects in crystalline materials as well as a generalized workflow for their treatment with high-throughput simulations. The distinguishing feature of our approach is an emphasis on a unique, unit cell, structure-only, definition of point defects which decouples the defect definition, and the specific supercell representation used to simulate the defect. This allows the results of first-principles calculations to be aggregated into a database without extensive provenance information and is a crucial step in building a persistent database of point defects that can grow over time, a key component toward realizing the idea of a “defect genome” that can yield more complex relationships governing the behavior of defects in materials. We demonstrate several examples of the approach for three technologically relevant materials and highlight current pitfalls that must be considered when employing these methodologies as well as their potential solutions.

36 MATERIALS SCIENCE↗

NASA NTRS2010

NASA Risk-Informed Decision Making Handbook

This handbook provides guidance for conducting risk-informed decision making in the context of NASA risk management (RM), with a focus on the types of direction-setting key decisions that are characteristic of the NASA program and project life cycles, and which produce derived requirements in accordance with existing systems engineering practices that flow down through the NASA organizational hierarchy. The guidance in this handbook is not meant to be prescriptive. Instead, it is meant to be general enough, and contain a sufficient diversity of examples, to enable the reader to adapt the methods as needed to the particular decision problems that he or she faces. The handbook highlights major issues to consider when making decisions in the presence of potentially significant uncertainty, so that the user is better able to recognize and avoid pitfalls that might otherwise be experienced.

Dezfuli, Homayoon↗

NASA NTRS2011

NASA Risk Management Handbook

The purpose of this handbook is to provide guidance for implementing the Risk Management (RM) requirements of NASA Procedural Requirements (NPR) document NPR 8000.4A, Agency Risk Management Procedural Requirements [1], with a specific focus on programs and projects, and applying to each level of the NASA organizational hierarchy as requirements flow down. This handbook supports RM application within the NASA systems engineering process, and is a complement to the guidance contained in NASA/SP-2007-6105, NASA Systems Engineering Handbook [2]. Specifically, this handbook provides guidance that is applicable to the common technical processes of Technical Risk Management and Decision Analysis established by NPR 7123.1A, NASA Systems Engineering Process and Requirements [3]. These processes are part of the \Systems Engineering Engine. (Figure 1) that is used to drive the development of the system and associated work products to satisfy stakeholder expectations in all mission execution domains, including safety, technical, cost, and schedule. Like NPR 7123.1A, NPR 8000.4A is a discipline-oriented NPR that intersects with product-oriented NPRs such as NPR 7120.5D, NASA Space Flight Program and Project Management Requirements [4]; NPR 7120.7, NASA Information Technology and Institutional Infrastructure Program and Project Management Requirements [5]; and NPR 7120.8, NASA Research and Technology Program and Project Management Requirements [6]. In much the same way that the NASA Systems Engineering Handbook is intended to provide guidance on the implementation of NPR 7123.1A, this handbook is intended to provide guidance on the implementation of NPR 8000.4A. 1.2 Scope and Depth This handbook provides guidance for conducting RM in the context of NASA program and project life cycles, which produce derived requirements in accordance with existing systems engineering practices that flow down through the NASA organizational hierarchy. The guidance in this handbook is not meant to be prescriptive. Instead, it is meant to be general enough, and contain a sufficient diversity of examples, to enable the reader to adapt the methods as needed to the particular risk management issues that he or she faces. The handbook highlights major issues to consider when managing programs and projects in the presence of potentially significant uncertainty, so that the user is better able to recognize and avoid pitfalls that might otherwise be experienced.

Dezfuli, Homayoon↗

DOE OSTI2019

Novel imaging techniques of rectal cancer: what do radiomics and radiogenomics have to offer? A literature review

Introduction: As computational capabilities have advanced, radiologists and their collaborators have looked for novel ways to analyze diagnostic images. This has resulted in the development of radiomics and radiogenomics as new fields in medical imaging. Radiomics and radiogenomics may change the practice of medicine, particularly for patients with colorectal cancer. Radiomics corresponds to the extraction and analysis of numerous quantitative imaging features from conventional imaging modalities in correlation with several endpoints, including the prediction of pathology, genomics, therapeutic response, and clinical outcome. In radiogenomics, qualitative and/or quantitative imaging features are extracted and correlated with genetic profiles of the imaged tissue. Thus far, several studies have evaluated the use of radiomics and radiogenomics in patients with colorectal cancer; however, there are challenges to be overcome before its routine implementation including challenges related to sample size, model design and interpretability, and the lack of robust multicenter validation set. Material and methods: In this article, we will review the concepts of radiomics and radiogenomics and their potential applications in rectal cancer. Conclusion: Radiologists should be aware of the basic concepts, benefits, pitfalls, and limitations of new radiomic and radiogenomics techniques to achieve a balanced interpretation of the results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2024

Targeted nonviral delivery of genome editors in vivo

Cell-type-specific in vivo delivery of genome editing molecules is the next breakthrough that will drive biological discovery and transform the field of cell and gene therapy. Here, we discuss recent advances in the delivery of CRISPR-Cas genome editors either as preassembled ribonucleoproteins or encoded in mRNA. Both strategies avoid pitfalls of viral vector-mediated delivery and offer advantages including transient editor lifetime and potentially streamlined manufacturing capability that are already proving valuable for clinical use. We review current applications and future opportunities of these emerging delivery approaches that could make genome editing more efficacious and accessible in the future.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2016

Observing System Simulation Experiments: An Overview

An overview of Observing System Simulation Experiments (OSSEs) will be given, with focus on calibration and validation of OSSE frameworks. Pitfalls and practice will be discussed, including observation error characteristics, incestuousness, and experimental design. The potential use of OSSEs for investigation of the behaviour of data assimilation systems will be explored, including some results from experiments using the NASAGMAO OSSE.

OSSE↗

NASA NTRS2016

Observing System Simulation Experiments: An Overview

OSSE↗