Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “FOUNDATION”

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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electrodepositing Textured Sn Film as a Highly Reversible Anode for Aqueous Batteries

Electrodepositing metal materials in large capacity, at low potential, and with high reversibility serves as the foundation for any aqueous rechargeable battery chemistry to realize the promises of high energy, low cost, and high safety. However, such a foundation is not solid because of the natural tendency of metals to form irregular, nonplanar, and often dendritic morphologies during electrochemical crystallization, which is further amplified in an acidic environment due to the faster kinetics of the coupled proton and mass-transport processes between hydrated metal ions and free metal atoms. As a typical representative, tin metal (Sn 0 ) has potential to achieve high energy in acidic batteries, but its nonuniform large-particle morphology, obtained from traditional electrodeposition, leads to dead Sn 0 formation and deteriorating reversibility, accompanied by the sustained hydrogen evolution reaction (HER) and active Sn 0 loss. Here, in this study, we report quaternary onium salts as effective interfacial cocations that, via selective adsorption, steadily texturize Sn 0 deposition along the (211) plane, which is intrinsically inert to the HER, thus regulating the film deposition process by favoring the formation of planar Sn 0 film. Such Sn 0 film brings exceptional reversibility in acidic electrolytes, which translates into sustained cycling stability at applicable areal capacities in both anode-half cells (similar to 1500 deposition/dissolution cycles at 5 mAh cm -2 ) and full cells (350 charge/discharge cycles at 5 mAh cm -2 ). Textured electrodeposition with intrinsic HER-suppression capability provides a universal solution for diverse metal anode materials in rechargeable energy-dense aqueous batteries.

Sn metal↗
DOE OSTI2010

Size-Dependent Infrared Phonon Modes and Ferroelectric Phase Transition in BiFe03 Nanoparticles

One emergent property of ferroelectric nanoparticles is the sized-induced structural distortion to a high-symmetry paraelectric phase at small particle sizes. Finite length scale effects can thus be advantageously employed to elucidate ferroelectric transition mechanisms. In this work, we combine infrared spectroscopy with group theory and lattice dynamics calculations to reveal the displacive nature of the ferroelectric transition in BiFeO{sub 3}, a room temperature multiferroic. Systematic intensity and frequency trends in selected vibrational modes show that the paraelectric phase is Pm{sub 3}m and the lowest frequency A{sub 1} feature is the soft mode that drives the first order transition. Finite length scale effects are also evident in the electronic structure with a red-shifted band gap in nanoscale BiFeO{sub 3} compared with that of the rhombohedral film, a result that can impact the development of ferroelectric photovoltaics and oxide-based electronics. Taken together, these findings demonstrate the foundational importance of size effects for enhancing the rich functionality and broad utility of transition metal oxides.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherent charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Annotation of the Corymbia terpene synthase gene family shows broad conservation but dynamic evolution of physical clusters relative to Eucalyptus

Terpenes are economically and ecologically important phytochemicals. Their synthesis is controlled by the terpene synthase (TPS) gene family, which is highly diversified throughout the plant kingdom. The plant family Myrtaceae are characterised by especially high terpene concentrations, and considerable variation in terpene profiles. Many Myrtaceae are grown commercially for terpene products including the eucalypts Corymbia and Eucalyptus. Eucalyptus grandis has the largest TPS gene family of plants currently sequenced, which is largely conserved in the closely related E. globulus. However, the TPS gene family has been well studied only in these two eucalypt species. The recent assembly of two Corymbia citriodora subsp. variegata genomes presents an opportunity to examine the conservation of this important gene family across more divergent eucalypt lineages. Manual annotation of the TPS gene family in C. citriodora subsp. variegata revealed a similar overall number, and relative subfamily representation, to that previously reported in E. grandis and E. globulus. Many of the TPS genes were in physical clusters that varied considerably between Eucalyptus and Corymbia, with several instances of translocation, expansion/contraction and loss. Notably, there was greater conservation in the subfamilies involved in primary metabolism than those involved in secondary metabolism, likely reflecting different selective constraints. The variation in cluster size within subfamilies and the broad conservation between the eucalypts in the face of this variation are discussed, highlighting the potential contribution of selection, concerted evolution and stochastic processes. Finally, these findings provide the foundation to better understand terpene evolution within the ecologically and economically important Myrtaceae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Causes and consequences of experimental variation in Nicotiana benthamiana transient expression

Infiltration of Agrobacterium tumefaciens into Nicotiana benthamiana has become a foundational technique in plant biology, enabling efficient delivery of transgenes in planta with technical ease, robust signal, and relatively high throughput. Despite transient expression’s prevalence in disciplines such as synthetic biology, little work has been done to describe and address the variability inherent in this system, a concern for experiments that rely on highly quantitative readouts. In a comprehensive analysis of N. benthamiana agroinfiltration experiments, we model sources of variability that affect transient expression. Our findings emphasize the need to validate normalization methods under the specific conditions of each study, as distinct normalization schemes do not always reduce variation either within or between experiments. Using a dataset of 1915 plants collected over three years, we develop a model of variation in N. benthamiana transient expression, using power analysis to determine the number of individual plants required for a given effect size. Drawing on our longitudinal data, these findings inform practical guidelines for minimizing variability through strategic experimental design and power analysis, providing a foundation for more robust and reproducible use of N. benthamiana in quantitative plant biology and synthetic biology applications.

Tang, Sophia N. [Joint BioEnergy Institute (JBEI),↗
DOE OSTI2018

The molecular structure of plant sporopollenin

Sporopollenin is a ubiquitous and extremely chemically inert biopolymer that constitutes the outer wall of all land-plant spores and pollen grains. Sporopollenin protects the vulnerable plant gametes against a wide range of environmental assaults, and is considered as a prerequisite for the migration of early plants onto land2. Despite its importance, the chemical structure of plant sporopollenin has remained elusive1. Using a newly developed thioacidolysis degradative method together with state-of-the-art solid-state NMR techniques, we determined the detailed molecular structure of pine sporopollenin. We show here that pine sporopollenin is primarily composed of aliphatic-polyketide-derived polyvinyl alcohol units and 7-O-p-coumaroylated C16 aliphatic units, crosslinked through a distinctive dioxane moiety featuring an acetal. Naringenin was also identified as a minor component of pine sporopollenin. This discovery answers the long-standing question about the chemical makeup of plant sporopollenin, laying the foundation for future explorations of sporopollenin biosynthesis and for design of new biomimetic polymers with desirable inert properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Systematic softening in universal machine learning interatomic potentials

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have led to universal MLIPs (uMLIPs) that are pre-trained on diverse datasets, providing opportunities for universal force fields and foundational machine learning models. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force underprediction in atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, ion migration barriers, phonon vibration modes, and general high-energy states. The PES softening behavior originates primarily from the systematically underpredicted PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Investigation of the fine structure of antihydrogen

At the historic Shelter Island Conference on the Foundations of Quantum Mechanics in 1947, Willis Lamb reported an unexpected feature in the fine structure of atomic hydrogen: a separation of the 2S 1/2 and 2P 1/2 states. The observation of this separation, now known as the Lamb shift, marked an important event in the evolution of modern physics, inspiring others to develop the theory of quantum electrodynamics. Quantum electrodynamics also describes antimatter, but it has only recently become possible to synthesize and trap atomic antimatter to probe its structure. Mirroring the historical development of quantum atomic physics in the twentieth century, modern measurements on anti-atoms represent a unique approach for testing quantum electrodynamics and the foundational symmetries of the standard model. Here we report measurements of the fine structure in the n = 2 states of antihydrogen, the antimatter counterpart of the hydrogen atom. Using optical excitation of the 1S–2P Lyman-α transitions in antihydrogen, we determine their frequencies in a magnetic field of 1 tesla to a precision of 16 parts per billion. Assuming the standard Zeeman and hyperfine interactions, we infer the zero-field fine-structure splitting (2P 1/2 –2P 3/2 ) in antihydrogen. The resulting value is consistent with the predictions of quantum electrodynamics to a precision of 2 per cent. Using our previously measured value of the 1S–2S transition frequency, we find that the classic Lamb shift in antihydrogen (2S 1/2 –2P 1/2 splitting at zero field) is consistent with theory at a level of 11 per cent. Our observations represent an important step towards precision measurements of the fine structure and the Lamb shift in the antihydrogen spectrum as tests of the charge–parity–time symmetry8 and towards the determination of other fundamental quantities, such as the antiproton charge radius, in this antimatter system.

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

Copper-dependent halogenase catalyses unactivated C−H bond functionalization

Carbon–hydrogen (C–H) bonds are the foundation of essentially every organic molecule, making them an ideal place to do chemical synthesis. The key challenge is achieving selectivity for one particular C(sp 3 )−H bond. In recent years, metalloenzymes have been found to perform C(sp 3 )−H bond functionalization. Despite substantial progresses in the past two decades, enzymatic halogenation and pseudohalogenation of unactivated C(sp 3 )−H—providing a functional handle for further modification—have been achieved with only non-haem iron/α-ketoglutarate-dependent halogenases, and are therefore limited by the chemistry possible with these enzymes. Here, in this work, we report the discovery and characterization of a previously unknown halogenase ApnU, part of a protein family containing domain of unknown function 3328 (DUF3328). ApnU uses copper in its active site to catalyse iterative chlorinations on multiple unactivated C(sp 3 )−H bonds. By taking advantage of the softer copper centre, we demonstrate that ApnU can catalyse unprecedented enzymatic C(sp 3 )−H bond functionalization such as iodination and thiocyanation. Using biochemical characterization and proteomics analysis, we identified the functional oligomeric state of ApnU as a covalently linked homodimer, which contains three essential pairs—one interchain and two intrachain—of disulfide bonds. The metal-coordination active site in ApnU consists of binuclear type II copper centres, as revealed by electron paramagnetic resonance spectroscopy. This discovery expands the enzymatic capability of C(sp 3 )−H halogenases and provides a foundational understanding of this family of binuclear copper-dependent oxidative enzymes.

biocatalysis↗
DOE OSTI2025

Material Fracturing and Failure Simulation Datasets

Fracturing is a fundamental physics phenomena with broad relevance across multiple domains, ranging from infrastructure integrity, aerospace durability, reservoir production, and seismic events. We present a diverse dataset of simulated fracture evolution and material failure generated from two numerical solvers: the phase-field method and the combined finite-discrete element method (FDEM). These solvers differ in formulation, physical fidelity, and computational efficiency. The dataset includes five materials: PBX, anisotropic shale, tungsten, aluminum, and steel. For each, phase-field simulations span 400,000 cases: 200,000 under uniaxial tension and 200,000 under biaxial tension. The computationally expensive FDEM simulations include 90,000 split evenly among PBX, shale, and tungsten under uniaxial loading. All simulations begin with randomized initial fracture patterns. Each entry includes temporal data capturing fracture propagation dynamics. This comprehensive dataset is designed to support the development of foundational or surrogate machine learning approaches for predicting material failure. While no such models are introduced here, the dataset lays a robust foundation for advancing future research and innovation in these areas.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A Radar-like Iron based Nanohybrid as an Efficient and Stable Electrocatalyst for Oxygen Reduction

The present study shows a design concept for fabricating Fe-PyNG hybrid via strong coupling between FePc and pyridine-N. The prominent features of the Fe-PyNG hybrid include high electrocatalytic activity, superior durability, and better performance than Pt/C toward ORR in alkaline media. These features potentially make Fe-PyNG an outstanding nonprecious metal cathode catalyst for fuel cells. The incorporation of Fe ion and pyridine-N afforded effective bonding and synergetic coupling effects, which lead to significant electrocatalytic performance. DFT calculations indicate that N-modified Fe is a superior site for OOH adsorption and ORR reaction. Meanwhile, the strong chemical bonding between FePc and pyridyne in PyNG leads to its superior stability. We believe that our present synthetic strategy can be further extended to develop other metal complexes/N-doped carbon materials for broad applications in the field of catalysts, batteries, and supercapacitors. This work was supported by National Basic Research Program of China (973 Program) (2013CB733501), the National Natural Science Foundation of China (NSFC-21306169, 21176221, 21136001 and 21101137), Zhejiang Provincial Natural Science Foundation of China (ZJNSF-R4110345) and the New Century Excellent Talents in University Program (NCET-10-0979). We thank Prof. Youqun Zhu for Instruments support. D. Mei is supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: An energetic and ab initio X-ray absorption modeling study

Copper-exchanged SSZ-13 (Cu-SSZ-13) provides excellent catalytic activity and hydrothermal stability in the selective catalytic reduction (SCR) of NOx by using NH3 as a reductant. In this contribution, we compare the most likely positions for Cu with a single charge compensating Al atom (ZCu), including the effect of the adsorption of reactants, intermediates and products of a NH3 SCR reaction by using first-principles calculations based on density functional theory. We find that the 6-membered ring (6MR) site is the most energetically favorable while the 8-membered ring (8MR) sites are less favorable with energy differences about 0.5 eV with respect to the 6MR site. Upon molecular adsorption, the energy differences between Cu in the 8MR and 6MR sites decreases and almost disappears, which means that the thermodynamic stability of ZCu with molecularly adsorbed species is nearly identical for Cu in different sites. Considering more complicated scenarios of NO (or CO) adsorption, we find that the co-adsorption of 2 NO (or 2 CO) molecules weakens their interaction with Cu, as well as their co-adsorption with OH and H2O. The X-ray absorption near edge structure (XANES) of Cu in Cu-SSZ-13 under different conditions was also modeled from first principles. We find that the pre-edge feature in the K-edge XANES of Cu in clean Cu-SSZ-13 with Cu in a 8MR site is induced by a 1s to 4s transition while there is no pre-edge peak when Cu is in a 6MR site. Molecular adsorption onto Cu in a 6MR or a 8MR site results in the same K-edge XANES. When NO is adsorbed onto Cu in SSZ-13, we find that the origin of the small pre-edge peak in the K-edge XANES lies in a 1s to 3d electron transition. On the other hand, when CO or N2 is adsorbed onto an isolated Cu atom in SSZ-13, a transition from the 1s state to the hybridized state of 3d and 4p results in a pre-edge peak in the K-edge of the XANES spectrum. It is also found that the edge position and intensity of the maximum peak of Cu K-edge XANES depend on the Cu locations and the adsorbed molecules. By studying the Cu K-edge XANES of ZCu with adsorption of species of different oxidizing power, we conclude that a higher oxidation state of Cu will result in a higher energy edge position in the Cu K-edge XANES. These results are expected to greatly aid our understanding of Cu-SSZ-13 SCR catalysts. This work was supported by institutional funds provided to JSM from the Voiland School of Chemical Engineering and Bioengineering. Financial support was also provided by the National Science Foundation GOALI program under contract Nos. CBET-1258717, CBET-1258715 and CBET-1258690. We thank Prof. Fabio Ribeiro, Mr. Atish Parekh, Prof. W. F. Schneider, Mr. Christopher Paolucci, Mr. Trunjoyo Anggara and Prof. Jeff Miller for stimulating discussions on the modeling of the XANES spectrum and Ms. Alyssa Hensley for her comments on the manuscript. J.Sz. acknowledges the financial support of this work by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. A portion of the computer time for the computational work was performed using EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at PNNL. PNNL is a multi-program national laboratory operated for the US DOE by Battelle.

Zhang, Renqin↗
DOE OSTI2020

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗
DOE OSTI2018

Systematic search for tidal features around nearby galaxies: I. Enhanced SDSS imaging of the Local Volume

In hierarchical models of galaxy formation, stellar tidal streams are expected around most, if not all, galaxies. Although these features may provide useful diagnostics of the Λ CDM model, their observational properties remain poorly constrained because they are challenging to detect and interpret and have been studied in detail for only a sparse sampling of galaxy population. More quantitative, systematic approaches are required. We advocate statistical analysis of the counts and properties of such features in archival wide-field imaging surveys for a direct comparison against results from numerical simulations. We aim to study systematically the frequency of occurrence and other observational properties of tidal features around nearby galaxies. The sample we construct will act as a foundational dataset for statistical comparison with cosmological models of galaxy formation. Our approach is based on a visual classification of diffuse features around a volume-limited sample of nearby galaxies, using a post-processing of Sloan Digital Syk Survey (SDSS) imaging optimized for the detection of stellar structure with low surface brightness. At a limiting surface brightness of 28 mag arcsec –2 , 14% of the galaxies in our sample exhibit evidence of diffuse features likely to have arisen from minor merging events. Our technique recovers all previously known streams in our sample and yields a number of new candidates. Consistent with previous studies, coherent arc-like features and shells are the most common type of tidal structures found in this study. Here, we conclude that although some detections are ambiguous and could be corroborated or refuted with deeper imaging, our technique provides a reliable foundation for the statistical analysis of diffuse circumgalactic features in wide-area imaging surveys, and for the identification of targets for follow-up studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

FEW questions, many answers: using machine learning to assess how students connect food–energy–water (FEW) concepts

There is growing support and interest in postsecondary interdisciplinary environmental education which integrate concepts and disciplines in addition to providing varied perspectives. There is a need to assess student learning in these programs as well as rigorous evaluation of educational practices, especially of complex synthesis concepts. This work tests a text classification machine learning model as a tool to assess student systems thinking capabilities using two questions anchored by the Food-Energy-Water (FEW) Nexus phenomena by answering two questions (1) Can machine learning models be used to identify instructor-determined important concepts in student responses? (2) What do college students know about the interconnections between food, energy and water, and how have students assimilated systems thinking into their constructed responses about FEW? Reported here are a broad range of model performances across 26 text classification models associated with two different assessment items, with model accuracy ranging from 0.755 to 0.992. Expert-like responses were infrequent in our dataset compared to responses providing simpler, incomplete explanations of the systems presented in the question. For those students moving from describing individual effects to multiple effects, their reasoning about the mechanism behind the system indicates advanced systems thinking ability. Specifically, students exhibit higher expertise for explaining changing water usage than discussing tradeoffs for such changing usage. This research represents one of the first attempts to assess the links between foundational, discipline-specific concepts and systems thinking ability. These text classification approaches to scoring student FEW Nexus Constructed Responses (CR) indicate how these approaches can be used, in addition to several future research priorities for interdisciplinary, practice-based education research. Development of further complex question items using machine learning would allow evaluation of the relationship between foundational concept understanding and integration of those concepts as well as more nuanced understanding of student comprehension of complex interdisciplinary concepts.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2010

On the 'principle of the quantumness', the quantumness of Relativity, and the computational grand-unification

I will argue that the proposal of establishing operational foundations of Quantum Theory should have top-priority, and that the Lucien Hardy's program on Quantum Gravity should be paralleled by an analogous program on Quantum Field Theory (QFT), which needs to be reformulated, notwithstanding its experimental success. In this paper, after reviewing recently suggested operational 'principles of the quantumness', I address the problem on whether Quantum Theory and Special Relativity are unrelated theories, or instead, if the one implies the other. I show how Special Relativity can be indeed derived from causality of Quantum Theory, within the computational paradigm 'the universe is a huge quantum computer', reformulating QFT as a Quantum-Computational Field Theory (QCFT). In QCFT Special Relativity emerges from the fabric of the computational network, which also naturally embeds gauge invariance. In this scheme even the quantization rule and the Planck constant can in principle be derived as emergent from the underlying causal tapestry of space-time. In this way Quantum Theory remains the only theory operating the huge computer of the universe.Is the computational paradigm only a speculative tautology (theory as simulation of reality), or does it have a scientific value? The answer will come from Occam's razor, depending on the mathematical simplicity of QCFT. Here I will just start scratching the surface of QCFT, analyzing simple field theories, including Dirac's. The number of problems and unmotivated recipes that plague QFT strongly motivates us to undertake the QCFT project, since QCFT makes all such problems manifest, and forces a re-foundation of QFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Scaling of chaos in strongly nonlinear lattices

Although it is now understood that chaos in complex classical systems is the foundation of thermodynamic behavior, the detailed relations between the microscopic properties of the chaotic dynamics and the macroscopic thermodynamic observations still remain mostly in the dark. In this work, we numerically analyze the probability of chaos in strongly nonlinear Hamiltonian systems and find different scaling properties depending on the nonlinear structure of the model. We argue that these different scaling laws of chaos have definite consequences for the macroscopic diffusive behavior, as chaos is the microscopic mechanism of diffusion. This is compared with previous results on chaotic diffusion [M. Mulansky and A. Pikovsky, New J. Phys. 15, 053015 (2013)], and a relation between microscopic chaos and macroscopic diffusion is established.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

The ring polymer molecular dynamics (RPMD) method has gained popularity in recent years as a simple approximation for calculating real time quantum correlation functions in condensed media. However, the extent to which RPMD captures real dynamical quantum effects and why it fails under certain situations have not been clearly understood. Addressing this issue has been difficult in the absence of a genuine justification for the RPMD algorithm starting from the quantum Liouville equation. To this end, a new and exact path integral formalism for the calculation of real time quantum correlation functions is presented in this work, which can serve as a rigorous foundation for the analysis of the RPMD method as well as providing an alternative derivation of the well established centroid molecular dynamics method. The new formalism utilizes the cyclic symmetry of the imaginary time path integral in the most general sense and enables the expression of Kubo-transformed quantum time correlation functions as that of physical observables pre-averaged over the imaginary time path. Upon filtering with a centroid constraint function, the formulation results in the centroid dynamics formalism. Upon filtering with the position representation of the imaginary time path integral, we obtain an exact quantum dynamics formalism involving the same variables as the RPMD method. The analysis of the RPMD approximation based on this approach clarifies that an explicit quantum dynamical justification does not exist for the use of the ring polymer harmonic potential term (imaginary time kinetic energy) as implemented in the RPMD method. It is analyzed why this can cause substantial errors in nonlinear correlation functions of harmonic oscillators. Such errors can be significant for general correlation functions of anharmonic systems. We also demonstrate that the short time accuracy of the exact path integral limit of RPMD is of lower order than those for finite discretization of path. The present quantum dynamics formulation also serves as the basis for developing new quantum dynamical methods that utilize the cyclic nature of the imaginary time path integral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗