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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.

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At least 19 records

Evidence Theory Representations for Properties Associated With Weak Link/Strong Link Systems, Part 2: Failure Time and Failure Temperature

The use of evidence theory and associated cumulative plausibility functions (CPFs), cumulative belief functions (CBFs), cumulative distribution functions (CDFs), complementary cumulative plausibility functions (CCPFs), complementary cumulative belief functions (CCBFs), and complementary cumulative distribution functions (CCDFs) in the analysis of loss of assured safety (LOAS) for weak link (WL)/strong link (SL) systems is introduced and illustrated. Article content includes cumulative and complementary cumulative belief, plausibility, and probability for (i) time at which LOAS occurs for a one WL/two SL system, (ii) time at which a two-link system fails, (iii) temperature at which a two-link system fails, and (iv) temperature at which LOAS occurs for a one WL/two SL system. The presented results can be generalized to systems with more than one WL and two SLs.

42 ENGINEERING↗

Evidence Theory Representations for Properties Associated With Weak Link/Strong Link Systems, Part 3: Margins for Failure Time and Failure Temperature

The use of evidence theory and associated cumulative plausibility functions (CPFs), cumulative belief functions (CBFs), cumulative distribution functions (CDFs), complementary cumulative plausibility functions (CCPFs), complementary cumulative belief functions (CCBFs), and complementary cumulative distribution functions (CCDFs) in the analysis of time and temperature margins associated with loss of assured safety (LOAS) for one weak link (WL)/two strong link (SL) systems is illustrated. Article content includes cumulative and complementary cumulative belief, plausibility, and probability for (i) SL/WL failure time margins defined by (time at which SL failure potentially causes LOAS) – (time at which WL failure potentially prevents LOAS), (ii) SL/WL failure temperature margins defined by (the temperature at which SL failure potentially causes LOAS) – (the temperature at which WL failure potentially prevents LOAS), and (iii) SL/SL failure temperature margins defined by (the temperature at which SL failure potentially causes LOAS) – (the temperature of SL whose failure potentially causes LOAS at the time at which WL failure potentially prevents LOAS).

42 ENGINEERING↗

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure “overcorrects” supramolecular interaction energies for the effects of basis-set superposition error. To the extent that this is true for correlated wave function methods, it is usually an artifact of low-quality basis sets. The question has not been considered systematically in the context of density functional theory, however, where basis-set convergence is generally less problematic. We present a systematic assessment of the CP procedure for a representative set of functionals and basis sets, considering both benchmark data sets of small dimers and larger supramolecular complexes. The latter include layered composite polymers with ~150 atoms and ligand–protein models with ~300 atoms. Provided that CP correction is used, we find that intermolecular interaction energies of nearly complete-basis quality can be obtained using only double-ζ basis sets. Furthermore, this is less expensive as compared to triple-ζ basis sets without CP correction. CP-corrected interaction energies are less sensitive to the presence of diffuse basis functions as compared to uncorrected energies, which is important because diffuse functions are expensive and often numerically problematic for large systems. Our results upend the conventional wisdom that CP “overcorrects” for basis-set incompleteness. In small basis sets, CP correction is mandatory in order to demonstrate that the results do not rest on error cancellation.

74 ATOMIC AND MOLECULAR PHYSICS↗

Fuzzy knowledge base construction through belief networks based on Lukasiewicz logic

In this paper, a procedure is proposed to build a fuzzy knowledge base founded on fuzzy belief networks and Lukasiewicz logic. Fuzzy procedures are developed to do the following: to assess the belief values of a consequent, in terms of the belief values of its logical antecedents and the belief value of the corresponding logical function; and to update belief values when new evidence is available.

Lara-Rosano, Felipe↗

Adherence to Vaginal Dilation Following High Dose Rate Brachytherapy for Endometrial Cancer

Purpose: We report demographic, clinical, and psychosocial factors associated with adherence to vaginal dilation and describe the sexual and marital or nonmarital dyadic functioning of women following high dose rate (HDR) brachytherapy for endometrial cancer. Methods and Materials: We retrospectively evaluated women aged 18 years or older in whom early-stage endometrial (IAgr3-IIB) cancers were treated by HDR intravaginal brachytherapy within the past 3.5 years. Women with or without a sexual partner were eligible. Patients completed questionnaires by mail or by telephone assessing demographic and clinical variables, adherence to vaginal dilation, dyadic satisfaction, sexual functioning, and health beliefs. Results: Seventy-eight of 89 (88%) eligible women with early-stage endometrial cancer treated with HDR brachytherapy completed questionnaires. Only 33% of patients were adherers, based on reporting having used a dilator more than two times per week in the first month following radiation. Nonadherers who reported a perceived change in vaginal dimension following radiation reported that their vaginas were subjectively smaller after brachytherapy (p = 0.013). Adherers reported more worry about their sex lives or lack thereof than nonadherers (p = 0.047). Patients reported considerable sexual dysfunction following completion of HDR brachytherapy. Conclusions: Adherence to recommendations for vaginal dilator use following HDR brachytherapy for endometrial cancer is poor. Interventions designed to educate women about dilator use benefit may increase adherence. Although sexual functioning was compromised, it is likely that this existed before having cancer for many women in our study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Examination of the sensitivity of quasifree reactions to details of the bound-state overlap functions

It is often stated that heavy-ion nucleon knockout reactions are mostly sensitive to the tails of the bound-state wave functions. In contrast, (p,2p) and (p,pn) reactions are known to access information on the full overlap functions within the nucleus. We analyze the oxygen isotopic chain and explore the differences between single-particle wave functions generated with potential models, used in the experimental analysis of knockout reactions, and ab initio computations from self-consistent Green's function theory. Contrary to common belief, we find that not only the tail of the overlap functions, but also their internal part is assessed in both reaction mechanisms, which are crucial to yield accurately determined spectroscopic information.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

New Density Functional Theory Approaches for Enabling Prediction of Chemical and Physical Properties of Plutonium and Other Actinides

Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia's capabilities to support engineering sciences. This capability is based on amending experimental data with information gained from computational investigations, in parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A prominent materials area where such computational investigations are hard to perform today because of limited accuracy is actinide and lanthanide materials. The Science of Extreme Environment Lab Directed Research and Development project described in this Report has had the aim to cure this accuracy problem. We have focused on the two major factors which would allow for accurate computational investigations of actinide and lanthanide materials: (1) The fully relativistic treatment needed for materials containing heavy atoms, and (2) the needed improved performance of DFT exchange-correlation functionals. We have implemented a fully relativistic treatment based on the Dirac Equation into the LANL code RSPt and we have shown that such a treatment is imperative when calculating properties of materials containing actinides and/or lanthanides. The present standard treatment that only includes some of the relativistic terms is not accurate enough and can even give misleading results. Compared to calculations previously considered state of the art, the Dirac treatment gives a substantial change in equilibrium volume predictions for materials with large spin-orbit coupling. For actinide and lanthanide materials, a Dirac treatment is thus a fundamental requirement in any computational investigation, including those for DFT-based EOS construction. For a full capability, a DFT functional capable of describing strongly correlated systems such as actinide materials need to be developed. Using the previously successful subsystem functional scheme developed by Mattsson et.al., we have created such a functional. In this functional the Harmonic Oscillator Gas is providing the necessary reference system for the strong correlation and localization occurring in actinides. Preliminary testing shows that the new Hao-Armiento-Mattsson (HAM) functional gives a trend towards improved results for the crystalline copper oxide test system we have chosen. This test system exhibits the same exchange-correlation physics as the actinide systems do, but without the relativistic effects, giving access to a pure testing ground for functionals. During the work important insights have been gained. An example is that currently available functionals, contrary to common belief, make large errors in so called hybridization regions where electrons from different ions interact and form new states. Together with the new understanding of functional issues, the Dirac implementation into the RSPt code will permit us to gain more fundamental understanding, both quantitatively and qualitatively, of materials of importance for Sandia and the rest of the Nuclear Weapons complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Orientation reversal and the Chern-Simons natural boundary

We show that the fundamental property of preservation of relations, underlying resurgent analysis, provides a new perspective on crossing a natural boundary, an important general problem in theoretical and mathematical physics. This reveals a deeper rigidity aspect of resurgence in a quantum field theory path integral. The physical context here is the non-perturbative completion of complex Chern-Simons theory that associates to a 3-manifold a collection of q-series invariants labeled by Spinc structures, for which crossing the natural boundary corresponds to orientation reversal of the 3-manifold. Our new resurgent perspective leads to a practical numerical algorithm that generates q-series which are dual to unary q-series composed of false theta functions. Until recently, these duals were only known in a limited number of cases, essentially based on Ramanujan’s mock theta functions, and the common belief was that the duals might not even exist in the general case. Resurgence analysis identifies as primary objects Mordell integrals: up to changes of variables, they are Laplace transforms of resurgent functions. Their unique Borel summed transseries decomposition on either side of the Stokes line is simply the unique decomposition into real and imaginary parts. In turn, the latter are combinations of unary q-series in terms of q and its modular counterpart $\overset{\sim }{q}$ , and are resurgent by construction. The Mordell integral is analytic across the natural boundary of the q and $\overset{\sim }{q}$ series, and uniqueness of a similar decomposition which preserves algebraic relations on the other side of the boundary defines the unique boundary crossing of the q series. We demonstrate that this continuation can be efficiently implemented numerically. In the cases where unique mock modular identities are known, they are found by this numerical procedure, but the procedure can go well beyond the known list of identities. A particularly interesting feature of the resurgent approach is that it reveals new aspects, and is very different from other known approaches based on indefinite theta series, Appell-Lerch sums, and representation theory of logarithmic vertex operator algebras.

Chern-Simons theories↗

Electronics for Extreme Environments

Most of the NASA missions involve extreme environments comprising radiation and low or high temperatures. Current practice of providing friendly ambient operating environment to electronics costs considerable power and mass (for shielding). Immediate missions such as the Europa orbiter and lander and Mars landers require the electronics to perform reliably in extreme conditions during the most critical part of the mission. Some other missions planned in the future also involve substantial surface activity in terms of measurements, sample collection, penetration through ice and crust and the analysis of samples. Thus it is extremely critical to develop electronics that could reliably operate under extreme space environments. Silicon On Insulator (SOI) technology is an extremely attractive candidate for NASA's future low power and high speed electronic systems because it offers increased transconductance, decreased sub-threshold slope, reduced short channel effects, elimination of kink effect, enhanced low field mobility, and immunity from radiation induced latch-up. A common belief that semiconductor devices function better at low temperatures is generally true for bulk devices but it does not hold true for deep sub-micron SOI CMOS devices with microscopic device features of 0.25 micrometers and smaller. Various temperature sensitive device parameters and device characteristics have recently been reported in the literature. Behavior of state of the art technology devices under such conditions needs to be evaluated in order to determine possible modifications in the device design for better performance and survivability under extreme environments. Here, we present a unique approach of developing electronics for extreme environments to benefit future NASA missions as described above. This will also benefit other long transit/life time missions such as the solar sail and planetary outposts in which electronics is out open in the unshielded space at the ambient space temperatures and always exposed to radiation. Additional information is contained in the original extended abstract.

Patel, J. U.↗

Alkaline and non-aqueous proton-conducting pouch-cell batteries

Provided are sealed pouch-cell batteries that are alkaline batteries or non-aqueous proton-conducing batteries. A pouch cell includes a flexible housing such as is used for pouch cell construction where the housing is in the form of a pouch, a cathode comprising a cathode active material suitable for use in an alkaline battery, an anode comprising an anode active material suitable for use in an alkaline battery, an electrolyte that is optionally an alkaline or proton-conducting electrolyte, and wherein the pouch does not include or require a safety vent or other gas absorbing or releasing system as the anode active material and the cathode active material do not increase the internal atmospheric pressure any more than 2 psig during cycling. The batteries provided function contrary to the art recognized belief that such battery systems were impossible due to unacceptable gas production during cycling.

25 ENERGY STORAGE↗

Alkaline and non-aqueous proton-conducting pouch-cell batteries

Provided are sealed pouch-cell batteries that are alkaline batteries or non-aqueous proton-conducing batteries. A pouch cell includes a flexible housing such as is used for pouch cell construction where the housing is in the form of a pouch, a cathode comprising a cathode active material suitable for use in an alkaline battery, an anode comprising an anode active material suitable for use in an alkaline battery, an electrolyte that is optionally an alkaline or proton-conducting electrolyte, and wherein the pouch does not include or require a safety vent or other gas absorbing or releasing system. The batteries provided function contrary to the art recognized belief that such battery systems were impossible due to unacceptable gas production during cycling.

25 ENERGY STORAGE↗

Gauges, loops, and polynomials for partition functions of graphical models

Graphical models represent multivariate and generally not normalized probability distributions. Computing the normalization factor, called the partition function, is the main inference challenge relevant to multiple statistical and optimization applications. The problem is #P-hard that is of an exponential complexity with respect to the number of variables. Here, aimed at approximating the partition function, we consider multi-graph models where binary variables and multivariable factors are associated with edges and nodes, respectively, of an undirected multi-graph. We suggest a new methodology for analysis and computations that combines the Gauge function technique from Chertkov and Chernyak with the technique developed in Anari and Oveis Gharan 2017 arXiv:1702.02937; Gurvits 2011 arXiv:1106.2844; Straszak and Vishnoi 2017 55th Annual Allerton Conf. on Communication, Control, and Computing, based on the recent progress in the field of real stable polynomials. We show that the Gauge function, representing a single-out term in a finite sum expression for the partition function which achieves extremum at the so-called belief-propagation gauge, has a natural polynomial representation in terms of gauges/variables associated with edges of the multi-graph. Moreover, Gauge function can be used to recover the partition function through a sequence of transformations allowing appealing algebraic and graphical interpretations. Algebraically, one step in the sequence consists of the application of a differential operator over gauges associated with an edge. Graphically, the sequence is interpreted as a repetitive elimination/contraction of edges resulting in multi-graph models on decreasing in size (number of edges) graphs with the same partition function as in the original multi-graph model. Even though the complexity of computing factors in the sequence of the derived multi-graph models and respective Gauge functions grow exponentially with the number of eliminated edges, polynomials associated with the new factors remain bi-stable if the original factors have this property. Moreover, we show that BP estimations in the sequence do not decrease, each low-bounding the partition function.

97 MATHEMATICS AND COMPUTING↗

Distributionally Robust Partially Observable Markov Decision Process with Moment-Based Ambiguity

In this paper, we consider a distributionally robust partially observable Markov decision process (DR-POMDP), where the distribution of the transition-observation probabilities is unknown at the beginning of each decision period, but their realizations can be inferred using side information at the end of each period after an action being taken. We build an ambiguity set of the joint distribution using bounded moments via conic constraints and seek an optimal policy to maximize the worst-case (minimum) reward for any distribution in the set. We show that the value function of DR-POMDP is piecewise linear convex with respect to the belief state and propose a heuristic search value iteration method for obtaining lower and upper bounds of the value function. We conduct numerical studies and demonstrate the computational performance of our approach via testing instances of a dynamic epidemic control problem. Our results show that DR-POMDP can produce more robust policies under misspecified distributions of transition-observation probabilities as compared to POMDP but has less costly solutions than robust POMDP. The DR-POMDP policies are also insensitive to varying parameter in the ambiguity set and to noise added to the true transition-observation probability values obtained at the end of each decision period.

97 MATHEMATICS AND COMPUTING↗

On hemispheric differences in evoked potentials to speech stimuli

Confirmation is provided for the belief that evoked potentials may reflect differences in hemispheric functioning that are marginal at best. Subjects were right-handed and audiologically normal men and women, and responses were recorded using standard EEG techniques. Subjects were instructed to listen for the targets while laying in a darkened sound booth. Different stimuli, speech and tone signals, were used. Speech sounds were shown to evoke a response pattern that resembles that to tone or clicks. Analysis of variances on peak amplitude and latency measures showed no significant differences between hemispheres, however, a Wilcoxon test showed significant differences in hemispheres for certain target tasks.

Galambos, R.↗

Inter-Domain Fusion for Enhanced Intrusion Detection in Power Systems: An Evidence Theoretic and Meta-Heuristic Approach

False alerts due to misconfigured or compromised intrusion detection systems (IDS) in industrial control system (ICS) networks can lead to severe economic and operational damage. However, research using deep learning to reduce false alerts often requires the physical and cyber sensor data to be trustworthy. Implicit trust is a major problem for artificial intelligence or machine learning (AI/ML) in cyber-physical system (CPS) security, because when these solutions are most urgently needed is also when they are most at risk (e.g., during an attack). To address this, the Inter-Domain Evidence theoretic Approach for Inference (IDEA-I) is proposed that reframes the detection problem as how to make good decisions given uncertainty. Specifically, an evidence theoretic approach leveraging Dempster–Shafer (DS) combination rules and their variants is proposed for reducing false alerts. A multi-hypothesis mass function model is designed that leverages probability scores obtained from supervised-learning classifiers. Using this model, a location-cum-domain-based fusion framework is proposed to evaluate the detector’s performance using disjunctive, conjunctive, and cautious conjunctive rules. The approach is demonstrated in a cyber-physical power system testbed, and the classifiers are trained with datasets from Man-In-The-Middle attack emulation in a large-scale synthetic electric grid. For evaluating the performance, we consider plausibility, belief, pignistic, and general Bayesian theorem-based metrics as decision functions. To improve the performance, a multi-objective-based genetic algorithm is proposed for feature selection considering the decision metrics as the fitness function. Finally, we present a software application to evaluate the DS fusion approaches with different parameters and architectures.

42 ENGINEERING↗

Climate warming enhances biodiversity and stability of grassland soil phosphorus-cycling microbial communities

Abstract Climate warming poses significant challenges to global phosphorus sustainability, an essential component of Earth biogeochemistry cycling and water-food-energy nexus. Despite the crucial role of polyphosphate-accumulating organism as key functional microbial agents in phosphorus cycling, the impacts of global climate warming on polyphosphate accumulating organism communities remain largely enigmatic. This study investigates the effects of climate warming on the taxonomic, network, and functional profiles of soil bacterial polyphosphate-accumulating organisms, leveraging fluorescence-activated cell sorting and single-cell Raman spectroscopy. Climate warming enhances both taxonomic and functional biodiversity of polyphosphate-accumulating organisms via biotic interactions and environmental filtering, with observed functionality-biodiversity relationships supporting the functional redundancy theory. Furthermore, polyphosphate-accumulating organism network complexity and stability rise under warming with strengthened positive relationships, supporting stress gradient hypothesis and the belief that complexity begets stability. Finally, polyphosphate-accumulating organisms are significantly correlated to key ecosystem functioning in carbon and phosphorus cycling under warming. Our study suggests that preserving polyphosphate-accumulating organism communities is crucial for maintaining soil ecosystem functioning and sustainable phosphorus management in a warming world and opens avenues for predicting the responses of other functional microbial groups to climate change, beneficially or maliciously.

Environmental Sciences & Ecology↗

Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance

A recent quantum simulation of observables of the kicked Ising model on 127 qubits implemented circuits that exceed the capabilities of exact classical simulation. We show that several approximate classical methods, based on sparse Pauli dynamics and tensor network algorithms, can simulate these observables orders of magnitude faster than the quantum experiment and can also be systematically converged beyond the experimental accuracy. Our most accurate technique combines a mixed Schrödinger and Heisenberg tensor network representation with the Bethe free entropy relation of belief propagation to compute expectation values with an effective wave function–operator sandwich bond dimension >16,000,000, achieving an absolute accuracy, without extrapolation, in the observables of <0.01, which is converged for many practical purposes. We thereby identify inaccuracies in the experimental extrapolations and suggest how future experiments can be implemented to increase the classical hardness.

Science & Technology - Other Topics↗