Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “potential theory”

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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Potential for exciton condensation in a highly conductive amorphous polymer

An outstanding challenge in synthesis and theory is to develop molecular materials at ambient conditions that exhibit highly efficient energy transfer. Here, in this study, we demonstrate the potential of a recently synthesized, highly conductive amorphous material—a nickel tetrathiafulvalene-tetrathiolate (NiTTFtt) polymer—to become an exciton condensate—a Bose-Einstein condensate of particle-hole pairs, known as excitons, that supports dissipationless flow of excitation energy. While exciton condensates have recently been realized in ordered materials, we show by advanced electronic structure calculations that this highly correlated phenomenon can potentially be realized in molecularly tailored, amorphous materials. In contrast to the Bechgaard salts that support superconductivity at compressed geometries requiring high pressures, we show that the recently synthesized, amorphous NiTTFtt polymer exhibits the computational signature of exciton condensation at experimentally realizable geometries, occurring at ambient pressures. Results suggest that superfluidity in this system and related systems—including van der Waals structures, molecular metals with extended-TTF dithiolate ligands, and Bechgaard salts—may occur via a nontraditional excitonic mechanism tuneable according to system composition, geometry, size, and charge. This study prompts further experimental investigation of the rational design of molecularly scaled exciton condensates with potential applications to efficient transport in technologically relevant materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Self-similar potential in the near wake

The plasma potential is measured near the edge of an electrically floating obstacle placed in a steady-state, supersonic, unmagnetized, neutral plasma flow. Equipotential contours show the sheath of the upstream side of the obstacle wrapping around the edge of the obstacle and fanning out into the near wake. Both fluid theory and the data find the near-wake plasma potential to be self-similar when ionization, charge exchange, and magnetic field can be neglected. The theory also finds that fluid velocity is self-similar, the near wake is nonneutral, and plasma density is not self-similar. Strong electric fields are found near the obstacle and equipotential contours are found to conform to all boundaries.

Diebold, D.↗
DOE OSTI2023

Selective permeation up a chemical potential gradient to enable an unusual solvent purification modality

The need for energy-efficient recovery of organic solutes from aqueous streams is becoming more urgent as chemical manufacturing transitions toward nonconventional and bio-based feedstocks and processes. In addition to this, many aqueous waste streams contain recalcitrant organic contaminants, such as pharmaceuticals, industrial solvents, and personal care products, that must be removed prior to reuse. We observe that rigid carbon membrane materials can remove and concentrate organic contaminants via an unusual liquid-phase membrane permeation modality. Surprisingly, detailed thermodynamic calculations on the chemical potential of the organic contaminant reveal that the organic species has a higher chemical potential on the permeate side of the membrane than on the feed side of the membrane. This unusual observation challenges conventional membrane transport theory that posits that all permeating species move from high chemical potential states to lower chemical potential states. Based on experimental measurements, we hypothesize that the organic is concentrated in the membrane relative to water via favorable binding interactions between the organic and the carbon membrane. The concentrated organic is then swept through the membrane via the bulk flow of water in a modality known as “sorp-vection.” We highlight via simplified nonequilibrium thermodynamic models that this “uphill” chemical potential permeation of the organic does not result in second-law violations and can be deduced via measurements of the organic and water sorption and diffusion rates into the carbon membrane. Moreover, this work identifies the need to consider such nonidealities when incorporating unique, rigid materials for the separations of aqueous waste streams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Defective Sn-Zn perovskites through bio-directed routes for modulating CO 2 RR

Sn and Zn oxides can catalyze electrochemical CO 2 reduction reactions (CO 2 RR) to produce useful chemicals. Herein, we report on perovskite-type tin-zinc oxides (TZO) synthesized by a biomineralization approach under benign aqueous conditions. The resulting TZO catalysts are disordered and possess a high quantity of defects, which serve as highly reactive active sites in CO 2 RR. Selectively toward formate or CO is tunable toward the relative amounts of Sn and Zn and their associated O defects. In-situ X-ray absorption spectroscopy measurements reveal electronic and structural transformations consistent with oxygen vacancy formation at Sn-O-Zn bridges as a function of cathodic potential that strongly correlates to CO2RR selectivity. Further, Density functional theory (DFT) calculations demonstrate that introducing an oxygen vacancy in TZO influences drastically influences formate/CO selectivity, consistent with our in-situ XAS findings and catalytic performance. Overall, these findings demonstrate the potential of biomineralization to fabricate perovskite-type metal oxides for energy conversion reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Genetic algorithm for demand response: a stackelberg game approach

Demand response (DR) has gained a significant recent interest due to its potential for mitigating many power system problems. Game theory is a very effective tool to be utilized in DR management. In this paper, the DR between a distribution system operator (DSO) and load aggregators (LAs) is designed as a Stackelberg game, where the DSO acts as the leader and LAs are regarded as the followers. Due to the limitations of the centralized solution approaches, a genetic algorithm-based decentralized approach is proposed. To demonstrate the proposed approach, a case study concerning a day-ahead optimization for a real-time pricing market with a single DSO and three LAs is designed and optimized. The proposed approach is able to shift the demand peaks and prove that it has a great potential to be used for the Stackelberg game between a DSO and multiple LAs to fully exploit the potential of DR.

Amasyali, Kadir↗
DOE OSTI2022

Electrochemical techniques and mechanisms for the corrosion of metals and alloys in sub- and supercritical aqueous systems

Corrosion has become a decisive factor hindering supercritical water technologies' long-cycle, safe implementation. Electrochemical experiments performed in supercritical aqueous systems can capture essential, real-time information about the micro/nanoscale processes of corrosion and their kinetics. As a starting point, this paper first summarizes the critical chemical properties of supercritical aqueous systems and analyzes their role in determining the duality of corrosion mechanisms (whether electrochemical or chemical micro-processes predominate). Next, it reviews the available electrochemical techniques such as pH sensors, electrochemical noise measurements, and related applications for quantitatively elaborating the corrosion issues in supercritical aqueous systems. With thick and heavy colors, a series of mechanistic models, such as the mixed potential model and the coupled environment models were introduced from the fundamental theories to the related applications, which have been applied widely in ambient and subcritical aqueous systems and exhibit great values and potential to be employed in high-density supercritical water environments. The passivity, depassivation, and passivity breakdown of metals and alloys in terms of the Point Defect Model (PDM) were also successfully implemented and discussed. Further, the newly built SCW_PDM describes the film growth kinetics at the atomic level of metals and alloys in supercritical water and is being developed to quantitatively analyze and resolve a series of corrosion issues such as the passivity breakdown and the stress corrosion cracking that occur in supercritical aqueous systems. This review is helpful by promoting the development of the electrochemical corrosion theory in supercritical aqueous systems and by identifying corrosion prevention and control methods for the safe implementation of relevant supercritical water technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Casimir-Polder potential on an excited atom near an atomic array

We develop a microscopic description of the fluctuation-mediated Casimir-Polder (CP) shifts on a 'test' two-level atom placed near a two-dimensional atomic array of two-level atoms. We derive the resonant and off-resonant CP potentials experienced by the excited test atom using fourth-order perturbation theory, under the assumption that the test atom resonance is far detuned from those of the array atoms. The total potential on the test atom can be described as the sum of the pairwise resonant and off-resonant potentials resulting from its interaction with the individual atoms of the array. We analyze the asymptotic scaling of CP shifts as a function of the test atom-array separation, and its dependence on various system parameters: array spacing and size, and dipole orientation of the array atoms. Our results bridge the description of CP potential across two distinct regimes: (i) from a single-atom limit where we recover the well-known two-atom Van der Waals potential, (ii) to a macroscopic boundary limit, where we demonstrate new asymptotic scaling laws. We demonstrate that these scaling laws can be tuned via the microscopic parameters of the atomic array, establishing atomically-controlled arrays as a versatile platform for tailoring fluctuation-induced QED phenomena.

FOS: Physical sciences↗
NASA NTRS1988

A theory of viscoplasticity accounting for internal damage

A constitutive theory for use in structural and durability analyses of high temperature isotropic alloys is presented. Constitutive equations based upon a potential function are determined from conditions of stability and physical considerations. The theory is self-consistent; terms are not added in an ad hoc manner. It extends a proven viscoplastic model by introducing the Kachanov-Rabotnov concept of net stress. Material degradation and inelastic deformation are unified; they evolve simultaneously and interactively. Both isotropic hardening and material degradation evolve with dissipated work which is the sum of inelastic work and internal work. Internal work is a continuum measure of the stored free energy resulting from inelastic deformation.

Freed, A. D.↗
DOE OSTI2026

Analysis of Fourth-, Fifth-, and Infinite-Order Triple Excitations in Unitary Coupled Cluster Theory

Here, in this work, we introduce a perturbative correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through fifth-order in many-body perturbation theory (MBPT). Referred to as UCCSD[T-5], this method is benchmarked alongside the previously developed UCCSD[T] to lend insight into the behavior of perturbative triples corrections relative to UCCSDT, which inherently provides an infinite-order treatment of triple excitations, as well as full configuration interaction (FCI). Two key findings emerge from this analysis. First, UCCSD[T] consistently yields ground-state energies in closest agreement with FCI, outperforming both UCCSD[T-5] and UCCSDT. Second, UCCSD[T-5] largely emulates the behavior of UCCSDT, suggesting a close relationship between fifth- and infinite-order triple-excitation contributions. Given the growing interest in UCC ansätze for quantum computing and the limitations of current quantum hardware, these results highlight the potential of classically computed perturbative corrections within UCC theory to capture triple-excitation effects without the additional quantum resources required by the UCCSDT ansatz.

Windom, Zachary W. [Oak Ridge National Laboratory ↗
DOE OSTI2020

Shell-model study of calcium isotopes toward their drip line

Here, we report in this paper a study in terms of the nuclear shell model about the location of the calcium isotopes drip line. The starting point is considering the realistic two-body potential derived by Entem and Machleidt within chiral perturbation theory at next-to-next-to-next-to-leading order (N 3 LO), as well as a chiral three-body force at next-to-next-to-leading order (N 2 LO) whose structure and low-energy constants are consistent with the two-body potential. Then we construct the effective single-particle energies and residual interaction needed to diagonalize the shell-model Hamiltonian. The calculated two-neutron separation energies agree nicely with experiment until 56 Ca, which is the heaviest isotope whose mass has been measured, and do not show any sign of two-neutron emission until 70 Ca . We discuss the role of the choice of the model space in determining the neutron drip line, and also the dependence of the results on the parameters of the shell-model Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1953

Steady vibrations of wing of circular plan form

This paper treats the problem of determining the lift, moment, and induced drag of a thin wing of circular plan form in uniform incompressible flow on the basis of linearized theory. As contrasted to a similar paper by Kinner, in which the acceleration potential method was used, the present paper utilizes the concept of the velocity potential. Calculations of the lift and moment are presented for several deformed shapes. It is shown that considerable deviations exist between the strip theory analysis and the more exact theory. The lift, moment, and induced drag are also determined for a harmonically oscillatory circular plan form wing. As contrasted to a similar paper by Schade, in which the acceleration potential method was used, the present paper utilizes the concept of the velocity potential. Expressions for lift, moment, and induced drag are given and finally specialized to the case of a slowly oscillating circular wing.

FLUTTER - WINGS↗
NASA NTRS2005

Inertial Motion-Tracking Technology for Virtual 3-D

In the 1990s, NASA pioneered virtual reality research. The concept was present long before, but, prior to this, the technology did not exist to make a viable virtual reality system. Scientists had theories and ideas they knew that the concept had potential, but the computers of the 1970s and 1980s were not fast enough, sensors were heavy and cumbersome, and people had difficulty blending fluidly with the machines. Scientists at Ames Research Center built upon the research of previous decades and put the necessary technology behind them, making the theories of virtual reality a reality. Virtual reality systems depend on complex motion-tracking sensors to convey information between the user and the computer to give the user the feeling that he is operating in the real world. These motion-tracking sensors measure and report an object s position and orientation as it changes. A simple example of motion tracking would be the cursor on a computer screen moving in correspondence to the shifting of the mouse. Tracking in 3-D, necessary to create virtual reality, however, is much more complex. To be successful, the perspective of the virtual image seen on the computer must be an accurate representation of what is seen in the real world. As the user s head or camera moves, turns, or tilts, the computer-generated environment must change accordingly with no noticeable lag, jitter, or distortion. Historically, the lack of smooth and rapid tracking of the user s motion has thwarted the widespread use of immersive 3-D computer graphics. NASA uses virtual reality technology for a variety of purposes, mostly training of astronauts. The actual missions are costly and dangerous, so any opportunity the crews have to practice their maneuvering in accurate situations before the mission is valuable and instructive. For that purpose, NASA has funded a great deal of virtual reality research, and benefited from the results.

Source record↗
DOE OSTI2020

Experimental and theoretical rationalization for the base pairing abilities of inosine, guanosine, adenosine, and their corresponding 8-oxo -7,8-dihydropurine, and 8-bromopurine analogues within A-form duplexes of RNA

Inosine is an important RNA modification, furthermore RNA oxidation has gained interest due, in part, to its potential role in the development/progression of disease as well as on its impact on RNA structure and function. In this report we established the base pairing abilities of purine nucleobases G, I, A, as well as their corresponding, 8-oxo-7,8-dihydropurine (common products of oxidation at the C8-position of purines), and 8-bromopurine (as probes to explore conformational changes), derivatives, namely 8-oxoG, 8-oxoI, 8-oxoA, 8-BrG, and 8-BrI. Dodecamers of RNA were obtained using standard phosphoramidite chemistry via solid-phase synthesis, and used as models to establish the impact that each of these nucleobases have on the thermal stability of duplexes, when base pairing to canonical and noncanonical nucleobases. Thermal stabilities were obtained from thermal denaturation transition (Tm) measurements, via circular dichroism (CD). The results were then rationalized using models of base pairs between two monomers, via density functional theory (DFT), that allowed us to better understand potential contributions from H-bonding patterns arising from distinct conformations. Overall, some of the important results indicate that: (a) an anti-I:syn-A base pair provides thermal stability, due to the absence of the exocyclic amine; (b) 8-oxoG base pairs like U, and does not induce destabilization within the duplex when compared to the pyrimidine ring; (c) a U:G wobble-pair is only stabilized by G; and (d) 8-oxoA displays an inherited base pairing promiscuity in this sequence context. Gaining a better understanding of how this oxidatively generated lesions potentially base pair with other nucleobases will be useful to predict various biological outcomes, as well as in the design of biomaterials and/or nucleotide derivatives with biological potential.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Neural Network Solver for Small Quantum Clusters

Machine learning approaches have recently been applied to the study of various problems in physics. Most of these studies are focused on interpreting the data generated by conventional numerical methods or the data on an existing experimental database. An interesting question is whether it is possible to use a machine learning approach, in particular a neural network, for solving the many-body problem. In this paper, we present a neural network solver for the single impurity Anderson model, the paradigm of an interacting quantum problem in small clusters. We demonstrate that the neural-network-based solver provides quantitative accurate results for the spectral function as compared to the exact diagonalization method. This opens the possibility of utilizing the neural network approach as an impurity solver for other many-body numerical approaches, such as the dynamical mean field theory.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide

We have investigated, using molecular dynamics, the surface chemistry of hydrogen incident on the amorphous and crystalline lithium oxide and lithium hydroxide surfaces upon being slowed down by a collision cascade and retained in the amorphous surface of either Li 2 O or LiOH. We looked for the bonding of H to the resident structures in the surface to understand a possible chain of chemical reactions that can lead to surface transformation upon H atom impact. Our findings, using Density-Functional Theory (DFT) trained ReaxFF force field/electronegativity equalization method potentials, stress the importance of inclusion of polarization in the dynamics of a Li–O–H system, which is also illustrated by DFT energy minimization and quantum–classical molecular dynamics using tight binding DFT. The resulting polar-covalent chemistry of the studied systems is complex and very sensitive to the instantaneous positions of all atoms as well as the ratio of concentrations of various resident atoms in the surface.

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

Bayesian analysis of nucleon-nucleon scattering data in pionless effective field theory

We perform Bayesian model calibration of two-nucleon (NN) low-energy constants (LECs) appearing in an NN interaction based on pionless effective field theory (πEFT). The calibration is carried out for potentials constructed using naive dimensional analysis in NN relative momenta (p) up to next-to-leading order [NLO, O(p 2 )] and next-to-next-to-next-to-leading order [N3LO, O(p 4 )]. We consider two classes of pionless πEFT potential: one that acts in all partial waves and another that is dominated by s-wave physics. The two classes produce broadly similar results for calibrations to NN data up to E lab = 5 MeV. Our analysis accounts for the correlated uncertainties that arise from the truncation of the pionless πEFT. We simultaneously estimate both the πEFT LECs and the parameters that quantify the truncation error. This permits the first quantitative estimates of the pionless πEFT breakdown scale, Λ b : the 95% intervals are Λ b ∈[50.11,63.03] MeV at NLO and Λ b ∈[72.27,88.54] MeV at N3LO. Furthermore, invoking naive dimensional analysis for the NN potential, therefore, does not lead to consistent results across orders in pionless πEFT. This exemplifies the possible use of Bayesian tools to identify inconsistencies in a proposed EFT power counting.

Bayesian methods↗
DOE OSTI2022

Polyakov model in ’t Hooft flux background: a quantum mechanical reduction with memory

We construct a compactification of Polyakov model on T 2 × $\mathbb{R}$ down to quantum mechanics which remembers non-perturbative aspects of field theory even at an arbitrarily small area. Standard compactification on small T 2 × $\mathbb{R}$ possesses a unique perturbative vacuum (zero magnetic flux state), separated parametrically from higher flux states, and the instanton effects do not survive in the Born-Oppenheimer approximation. By turning on a background magnetic GNO flux in co-weight lattice corresponding to a non-zero ’t Hooft flux, we show that N-degenerate vacua appear at small torus, and there are N - 1 types of flux changing instantons between them. We construct QM instantons starting with QFT instantons using the method of replicas. For example, SU(2) gauge theory with flux reduces to the double-well potential where each well is a fractional flux state. Despite the absence of a mixed anomaly, the vacuum structure of QFT and the one of QM are continuously connected. We also compare the quantum mechanical reduction of the Polyakov model with the deformed Yang-Mills, by coupling both theories to TQFTs. In particular, we compare the mass spectrum for dual photons and energy spectrum in the QM limit. We give a detailed description of critical points at infinity in the semi-classical expansion, and their role in resurgence structure.

nonperturbative effects↗