Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SCIENTISTS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Evaluating the performance of parallel subsurface simulators: An illustrative example with PFLOTRAN

To better inform the subsurface scientist on the expected performance of parallel simulators, this work investigates performance of the reactive multiphase flow and multicomponent biogeochemical transport code PFLOTRAN as it is applied to several realistic modeling scenarios run on the Jaguar supercomputer. After a brief introduction to the code's parallel layout and code design, PFLOTRAN's parallel performance (measured through strong and weak scalability analyses) is evaluated in the context of conceptual model layout, software and algorithmic design, and known hardware limitations. PFLOTRAN scales well (with regard to strong scaling) for three realistic problem scenarios: (1) in situ leaching of copper from a mineral ore deposit within a 5-spot flow regime, (2) transient flow and solute transport within a regional doublet, and (3) a real-world problem involving uranium surface complexation within a heterogeneous and extremely dynamic variably saturated flow field. Weak scalability is discussed in detail for the regional doublet problem, and several difficulties with its interpretation are noted.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Forecasting the response of Earth's surface to future climatic and land use changes: A review of methods and research needs

In the future, Earth will be warmer, precipitation events will be more extreme, global mean sea level will rise, and many arid and semiarid regions will be drier. Human modifications of landscapes will also occur at an accelerated rate as developed areas increase in size and population density. We now have gridded global forecasts, being continually improved, of the climatic and land use changes (C&LUC) that are likely to occur in the coming decades. However, besides a few exceptions, consensus forecasts do not exist for how these C&LUC will likely impact Earth-surface processes and hazards. In some cases, we have the tools to forecast the geomorphic responses to likely future C&LUC. Fully exploiting these models and utilizing these tools will require close collaboration among Earth-surface scientists and Earth-system modelers. This paper assesses the state-of-the-art tools and data that are being used or could be used to forecast changes in the state of Earth's surface as a result of likely future C&LUC. We also propose strategies for filling key knowledge gaps, emphasizing where additional basic research and/or collaboration across disciplines are necessary. The main body of the paper addresses cross-cutting issues, including the importance of nonlinear/threshold-dominated interactions among topography, vegetation, and sediment transport, as well as the importance of alternate stable states and extreme, rare events for understanding and forecasting Earth-surface response to C&LUC. Five supplements delve into different scales or process zones (global-scale assessments and fluvial, aeolian, glacial/periglacial, and coastal process zones) in detail.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Radiation biology workforce in the United States

In recent decades, the principal goals of participants in the field of radiation biologists have included defining dose thresholds for cancer and non-cancer endpoints to be used by regulators, clinicians and industry, as well as informing on best practice radiation utilization and protection applications. Importantly, much of this work has required an intimate relationship between “bench” radiation biology scientists and their target audiences (such as physicists, medical practitioners and epidemiologists) in order to ensure that the requisite gaps in knowledge are adequately addressed. However, despite the growing risk for public exposure to higher-than-background levels of radiation, e.g. from long-distance travel, the increasing use of ionizing radiation during medical procedures, the threat from geopolitical instability, and so forth, there has been a dramatic decline in the number of qualified radiation biologists in the U.S. Contributing factors are thought to include the loss of applicable training programs, loss of jobs, and declining opportunities for advancement. This report was undertaken in order to begin addressing this situation since inaction may threaten the viability of radiation biology as a scientific discipline.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Diels–Alder Reversible Thermoset 3D Printing: Isotropic Thermoset Polymers via Fused Filament Fabrication

This study presents a new 3D printing process, the Diels–Alder reversible thermoset (DART) process, and a first generation of printable DART resins, which exhibit thermoset properties at use temperatures, ultralow melt viscosity at print temperatures, smooth part surface finish, and as‐printed isotropic mechanical properties. This study utilizes dynamic covalent chemistry based on reversible furan‐maleimide Diels–Alder linkages in the polymers, which can be decrosslinked and melt‐processed during printing between 90 and 150 °C, and recrosslinked at lower temperatures to their entropically favored state. This study compares the first generation of DART materials to commonly 3D printed high‐toughness thermoplastics. Parts printed from typical fused filament fabrication compatible materials exhibit anisotropy of more than 50% and sometimes upward of 98% in toughness when deformed along the build direction, while the first generation of DART materials exhibit less than 4% toughness reduction when deformed along the build direction. At room temperature, the toughest DART materials exhibit baseline toughness of 18.59 ± 0.91 and 18.36 ± 0.57 MJ m −3 perpendicular and parallel to the build direction, respectively. DART printing will enable chemists, polymer engineers, materials scientists, and industrial designers to translate new robust materials possessing targeted thermomechanical properties, multiaxial toughness, smooth surface finish, and low anisotropy.

Yang, Kejia↗
DOE OSTI2024

Toward Multiscale, Multimaterial 3D Printing

Biological materials and organisms possess the fundamental ability to self-organize, through which different components are assembled from the molecular level up to hierarchical structures with superior mechanical properties and multifunctionalities. These complex composites inspire material scientists to design new engineered materials by integrating multiple ingredients and structures over a wide range. Additive manufacturing, also known as 3D printing, has advantages with respect to fabricating multiscale and multi-material structures. The need for multifunctional materials is driving 3D printing techniques toward arbitrary 3D architectures with the next level of complexity. In this paper, the aim is to highlight key features of those 3D printing techniques that can produce either multiscale or multimaterial structures, including innovations in printing methods, materials processing approaches, and hardware improvements. Several issues and challenges related to current methods are discussed. Ultimately, the authors also provide their perspective on how to realize the combination of multiscale and multimaterial capabilities in 3D printing processes and future directions based on emerging research.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symmetry is the Key to the Design of Reticular Frameworks

De novo prediction of reticular framework structures is a challenging task for chemists and materials scientists. Herein, a computational workflow that predicts a list of possible reticular frameworks based on only the connectivity and symmetry of node and linker building blocks is presented. This list is ranked based on the occurrence of topologies in known structures, thus providing a manageable number of structures that can be optimized using density functional theory, and inform future experiments. This workflow is broadly applicable, correctly predicts known reticular materials, and furthermore identifies novel unknown phases for some systems.

COF↗
DOE OSTI2026

Generative Models for Crystalline Materials

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

Metni, Houssam [Karlsruhe Inst. of Technology (KIT↗
DOE OSTI2025

From the Discovery of the Giant Magnetocaloric Effect to the Development of High‐Power‐Density Systems

Caloric cooling and heating promise an efficient and reliable alternative to ubiquitous vapor-compression technology. In 1976, the very first near-room-temperature caloric system is developed, but it took another 20 years for this technology to fully bloom and gain global attention. The discovery of the giant magnetocaloric effect in Gd 5 Si 2 Ge 2 and the advance of the first long-operating magnetic refrigerator, both in 1997, due to the Ames National Laboratory and Astronautics Corporation of America cooperation, are two milestones that sparked ongoing interest in caloric research, which continues to thrive to this day. This review presents a brief history of caloric heat pumping, from the discovery of the magnetocaloric effect to the most recent developments in materials and systems. The contributions of Ames National Laboratory of the U.S. Department of Energy are highlighted, celebrating its 30-year anniversary in caloric research and paying tribute to two outstanding scientists, Vitalij K. Pecharsky and Karl A. Gschneidner, Jr., who inspired the caloric community for decades. The paper concludes with insights into remaining research and development challenges that must be addressed to enable the market transition of caloric technology and its widespread adoption.

caloric materials↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2017

Colossal Stability of Gas-Phase Trianions: Super-Pnictogens

We report multiply charged negative ions are ubiquitous in nature. They are stable as crystals because of charge compensating cations; while in solutions, solvent molecules protect them. However, they are rarely stable in the gas phase because of strong electrostatic repulsion between the extra electrons. Therefore, understanding their stability without the influence of the environment has been of great interest to scientists for decades. While much of the past work has focused on dianions, work on triply charged negative ions is sparse and the search for the smallest trianion that is stable against spontaneous electron emission or fragmentation continues. Stability of BeB 11 (X) 12 3- (X=CN, SCN, BO) trianions is demonstrated in the gas phase, with BeB 11 (CN) 12 3 - exhibiting colossal stability against electron emission by 2.65 eV and against its neutral adduct by 15.85 eV. The unusual stability of these trianions opens the door to a new class of super-pnictogens with potential applications in aluminum-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Soft Robotics

This description of “soft robotics” is not intended to be a conventional review, in the sense of a comprehensive technical summary of a developing field. Rather, its objective is to describe soft robotics as a new field—one that offers opportunities to chemists and materials scientists who like to make “things” and to work with macroscopic objects that move and exert force. It will give one (personal) view of what soft actuators and robots are, and how this class of soft devices fits into the more highly developed field of conventional “hard” robotics. It will also suggest how and why soft robotics is more than simply a minor technical “tweak” on hard robotics and propose a unique role for chemistry, and materials science, in this field. Finally, soft robotics is, at its core, intellectually and technologically different from hard robotics, both because it has different objectives and uses and because it relies on the properties of materials to assume many of the roles played by sensors, actuators, and controllers in hard robotics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Switching in Metal–Organic Frameworks

In recent years, metal–organic frameworks (MOFs) have become an area of intense research interest because of their adjustable pores and nearly limitless structural diversity deriving from the design of different organic linkers and metal structural building units (SBUs). Among the recent great challenges for scientists include switchable MOFs and their corresponding applications. Switchable MOFs are a type of smart material that undergo distinct, reversible, chemical changes in their structure upon exposure to external stimuli, yielding interesting technological applicability. Although the process of switching shares similarities with flexibility, very limited studies have been devoted specifically to switching, while a fairly large amount of research and a number of Reviews have covered flexibility in MOFs. This Review focuses on the properties and general design of switchable MOFs. The switching activity has been delineated based on the cause of the switching: light, spin crossover (SCO), redox, temperature, and wettability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2019

2018 International Atmospheric Rivers Conference: Multi–disciplinary studies and high–impact applications of atmospheric rivers

Atmospheric rivers (ARs) play a vital role in shaping the hydroclimate of many regions globally, and can substantially impact water resource management, emergency response planning, and other socioeconomic entities. The second International Atmospheric Rivers Conference took place at the Scripps Institution of Oceanography, University of California, San Diego, during 25–28 June, 2018, in La Jolla, California, USA. It was sponsored by the Center for Western Weather and Water Extremes (CW3E). A total of 120 people attended the Conference with 94 abstracts submitted and 30 participating students. In addition to the conference, the Student Forecasting Workshop was organized in the same week. During this workshop, students were exposed to AR forecasting tools, and learned examples of how these tools could be used to make decisions for various applications. The main goals of this conference were to bring together experts from across the fields of hydrology, atmospheric, oceanic, and polar sciences, as well as water management, civil engineering, and ecology to advance the state of AR science and to explore the future directions for the field. The conference was organized into traditional oral and poster presentations, along with panel discussions and Breakout Groups. This format allowed enhanced interaction between participants, driving progress within the scientific community and the enhanced communication of societal needs by various stakeholders. Several emerging topics of research were highlighted, including subseasonal-to-seasonal (S2S) prediction of ARs and an overview of the AR Reconnaissance campaign. In addition to providing a forum to disseminate and debate new results from scientific talks and posters, the conference was equally effective and useful in linking scientists to users and decision-makers that require improved knowledge on ARs to manage resources and prepare for hazards. The third International Atmospheric Rivers Conference will be held in Chile in 2020, and hosted by the University of Chile, Santiago.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Design patterns of biological cells

Design patterns are generalized solutions to frequently recurring problems. They were initially developed by architects and computer scientists to create a higher level of abstraction for their designs. Here, we extend these concepts to cell biology to lend a new perspective on the evolved designs of cells' underlying reaction networks. We present a catalog of 21 design patterns divided into three categories: creational patterns describe processes that build the cell, structural patterns describe the layouts of reaction networks, and behavioral patterns describe reaction network function. Applying this pattern language to the E. coli central metabolic reaction network, the yeast pheromone response signaling network, and other examples lends new insights into these systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Linking two worlds in polymer chemistry: The influence of block uniformity and dispersity in amphiphilic block copolypeptoids on their self‐assembly

Abstract The self‐assembly of block copolymers has captured the interest of scientists for many decades because it can induce ordered structures and help to imitate complex structures found in nature. In contrast to proteins, nature's most functional hierarchical structures, conventional polymers are disperse in their length distribution. Here, we synthesized hydrophilic and hydrophobic polypeptoids via solid‐phase synthesis (uniform) and ring‐opening polymerization (disperse). Differential scanning calorimetry measurements showed that the uniform hydrophobic peptoids converge to a maximum of the melting temperature at a much lower chain length than their disperse analogs, showing that not only the chain length but also the dispersity has a considerable impact on the thermal properties of those homopolymers. These homopolymers were then coupled to yield amphiphilic block copolypeptoids. SAXS and AFM measurements confirm that the dispersity plays a major role in microphase separation of these macromolecules, and it appears that uniform hydrophobic blocks form more ordered structures.

Gangloff, Niklas↗
DOE OSTI2016

Updated Atomic Weights: Time to Review Our Table

Many readers might wonder what can be new about atomic weights and why such a subject deserves even a short paper in Chemistry Views magazine. However, despite common belief, atomic weights are not constants of nature. Scientists' ability to measure these values is regularly improving, so one would expect that the accuracy of these values should be improving with time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗