Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Complexity 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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe 2

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of IrTe 2 , but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of IrTe 2 by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. Furthermore, we also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Catalytic Resonance Theory: Experimental and Kinetic Interpretation of Programmable Catalysis

The complexity of programmable catalysts that change in the physical or electronic state on the time scale of a catalytic turnover results in uncertainty in the kinetic outcome of common measurements with dynamic catalyst experiments. To provide an interpretation of utility to experimentalists, a general programmable catalytic reaction exhibiting high turnover efficiency was simulated to understand the kinetic behavior of catalysts with varying frequency, binding energy, oscillation amplitude, and minimum oscillation binding energy at different temperatures and reactant gas pressures. The time-averaged catalytic rate for varying temperature in the form of an Arrhenius plot exhibited three distinct kinetic regimes, with the intermediate temperatures or applied frequencies exhibiting zero slope, indicative of barrier-free kinetic control. Transitions in experimentally measurable kinetic regimes with both temperature and applied catalyst oscillation frequency were associated with transitions in the sensitivity of reaction rate constants and degrees of rate control. Furthermore, these distinct kinetic macroscopic features specific to programmable catalysts were identified for observation in experimental dynamic kinetic measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Spectral reflectance and emittance of particulate materials. I - Theory. II - Application and results

The sizes, shapes, and complex refractive indices of particles are calculated in a study of the IR spectral reflectance of a semiinfinite medium composed of irregular particles of different materials. Geometric optics techniques with corrections for additional absorption due to particle edges and asperities is used in scattering and absorption calculations for particles larger than the wavelength. A Lorentz-Lorenz model is used to derive the averaged complex index of the medium, assuming that its individual particles are ellipsoids. Experimental results obtained on a Michelson interferometer for the spectral emittance of particulate mineral materials are compared with theoretical results. Good agreement between the experimental and theoretical results suggests the applicability, in remote IR spectroscopy, of the theoretical concepts applied in this study.

Emslie, A. G.↗
NASA NTRS1990

General method of pattern classification using the two-domain theory

Human beings judge patterns (such as images) by complex mental processes, some of which may not be known, while computing machines extract features. By representing the human judgements with simple measurements and reducing them and the machine extracted features to a common metric space and fitting them by regression, the judgements of human experts rendered on a sample of patterns may be imposed on a pattern population to provide automatic classification.

Rorvig, Mark E.↗
NASA NTRS1993

General method of pattern classification using the two-domain theory

Human beings judge patterns (such as images) by complex mental processes, some of which may not be known, while computing machines extract features. By representing the human judgements with simple measurements and reducing them and the machine extracted features to a common metric space and fitting them by regression, the judgements of human experts rendered on a sample of patterns may be imposed on a pattern population to provide automatic classification.

Rorvig, Mark E.↗
DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Stabilizer Scars

Quantum many-body scars are eigenstates in nonintegrable isolated quantum systems that defy typical thermalization paradigms, violating the eigenstate thermalization hypothesis and quantum ergodicity. Here, we identify exact analytic scar solutions in a 2+1 dimensional lattice gauge theory in a quasi-1D limit as zero-magic resource stabilizer states. Our results also highlight the importance of magic resources for gauge theory thermalization, revealing a connection between computational complexity and quantum ergodicity.

eigenstate thermalization↗
NASA NTRS1993

Robust root clustering for linear uncertain systems using generalized Lyapunov theory

Consideration is given to the problem of matrix root clustering in subregions of a complex plane for linear state space models with real parameter uncertainty. The nominal matrix root clustering theory of Gutman & Jury (1981) using the generalized Liapunov equation is extended to the perturbed matrix case, and bounds are derived on the perturbation to maintain root clustering inside a given region. The theory makes it possible to obtain an explicit relationship between the parameters of the root clustering region and the uncertainty range of the parameter space.

Yedavalli, R. K.↗
DOE OSTI2020

A Guide to Conquer the Biological Network Era Using Graph Theory

Networks are one of the most common ways to represent biological systems as complex sets of binary interactions or relations between different bioentities. In this article, we discuss the basic graph theory concepts and the various graph types, as well as the available data structures for storing and reading graphs. In addition, we describe several network properties and we highlight some of the widely used network topological features. We briefly mention the network patterns, motifs and models, and we further comment on the types of biological and biomedical networks along with their corresponding computer- and human-readable file formats. Finally, we discuss a variety of algorithms and metrics for network analyses regarding graph drawing, clustering, visualization, link prediction, perturbation, and network alignment as well as the current state-of-the-art tools. We expect this review to reach a very broad spectrum of readers varying from experts to beginners while encouraging them to enhance the field further.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Hypernetwork Science: From Multidimensional Networks to Computational Topology

As data structures and mathematical objects used for complex systems modeling, hypergraphs sit nicely poised between on the one hand the world of network models, and on the other that of higher-order mathematical abstractions from algebra, lattice theory, and topology. They are able to represent complex systems interactions more faithfully than graphs and networks, while also being some of the simplest classes of systems representing topological structures as collections of multidimensional objects connected in a particular pattern. In this paper we discuss the role of (undirected) hypergraphs in the science of complex networks, and provide a mathematical overview of the core concepts needed for hypernetwork modeling, including duality and the relationship to bicolored graphs, quantitative adjacency and incidence, the nature of walks in hypergraphs, and available topological relationships and properties. We close with a brief discussion of two example applications: biomedical databases for disease analysis, and domain-name system (DNS) analysis of cyber data.

Joslyn, Cliff A.↗
NASA NTRS1993

Optimal realizable filters and the minimum Euclidean distance principle

Minimizing a Euclidean distance in the complex plane optimizes a wide class of correlation metrics for filters implemented on realistic devices. The algorithm searches over no more than two real scalars (gain and phase). It unifies a variety of previous solutions for special cases (e.g., a maximum signal-to-noise ratio with colored noise and a real filter and a maximum correlation intensity with no noise and a coupled filter). It extends optimal partial information filter theory to arbitrary spatial light modulators (fully complex, coupled, discrete, finite contrast ratio, and so forth), additive input noise (white or colored), spatially nonuniform filter modulators, and additive correlation detection noise (including signal dependent noise).

Juday, Richard D.↗
NASA NTRS2002

Analysis of Graphite-Reinforced Cementitious Composites

Strategically embedding graphite meshes in a compliant cementitious matrix produces a composite material with relatively high tension and compressive properties as compared to steel-reinforced structures fabricated from a standard concrete mix. Although these composite systems are somewhat similar, the methods used to analyze steel-reinforced composites often fail to characterize the behavior of their more advanced graphite-reinforced counterparts. This Technical Memorandum describes some of the analytical methods being developed to determine the deflections and stresses in graphite-reinforced cementitious composites. It is initially demonstrated that the standard transform section method fails to provide accurate results when the elastic moduli ratio exceeds 20. An alternate approach is formulated by using the rule of mixtures to determine a set of effective material properties for the composite. Tensile tests are conducted on composite samples to verify this approach. When the effective material properties are used to characterize the deflections of composite beams subjected to pure bending, an excellent agreement is obtained. Laminated composite plate theory is investigated as a means for analyzing even more complex composites, consisting of multiple graphite layers oriented in different directions. In this case, composite beams are analyzed using the laminated composite plate theory with material properties established from tensile tests. Then, finite element modeling is used to verify the results. Considering the complexity of the samples, a very good agreement is obtained.

Vaughan, R. E.↗
DOE OSTI2025

Off-shell vertices in heavy particle effective theories and B → Dπℓν

We study the modifications to decay amplitudes in heavy to heavy semileptonic decays with multiple hadrons in the final state due to intermediate heavy hadrons being off-shell or having a finite width. Combining Heavy Hadron Chiral Perturbation Theory (HHχPT) with a BCFW on-shell factorization formula, we show that these effects induce O (1/M) corrections to the standard results computed in the narrow-width approximation and therefore are important in extracting form factors from data. A combination of perturbative unitarity, analyticity, and reparameterization invariance fully determine these corrections in terms of known Isgur-Wise functions without the need to introduce new form factors. In doing so, we develop a novel technique to compute the boundary term at complex infinity in the BCFW formula for theories with derivatively coupled scalars. While we have used the $\overline{B}$ → Dπℓν decay as an example, these techniques can generally be applied to effective field theories with (multiple) distinct reference vectors. Article PDF

Chiral Lagrangian↗
DOE OSTI2025

New model for the ion collection by cylindrical probes over a wide range of collisionality

Langmuir probes remain one of the most important diagnostic tools for plasma processing applications. Modern probe analysis usually relies on the electron current part of the Langmuir probe characteristic using the Druyvesteyn method. However, for electronegative plasmas or for discharges containing dust the analysis of the ion current attracted by the probe can be desirable to determine the ion density. But, even at low pressures of a few Pa, the ion current is affected by collisions due to the large cross section for charge exchange. Available theories for collisional or collision-enhanced ion currents onto probes are complex and not well validated. Thus, in this contribution, we compare available collisional probe theories for the ion current to results of particle-in-cell (PIC) simulations. To this end, the probe surrounded by a semi-infinite plasma is simulated using a modified version of the open-source code EDIPIC. A dataset of currents for different neutral gas pressures is obtained and compared to the different theories from the literature. Based on these results, we propose a simpler and more intuitive model for the ion current collected by the probe, based on the model of Gatti and Kortshagen (Phys. Rev. E 78, 046402, 2008), developed for the charging of dust particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Coordination Stoichiometry Effects on the Binding Hierarchy of Histamine and Imidazole–M 2+ Complexes

Histidine–M 2+ coordination bonds are a recognized bond motif in biogenic materials with high hardness and extensibility, which has led to growing interest in their use in soft materials for mechanical function. However, the effect of different metal ions on the stability of the coordination complex remains poorly understood, complicating their implementation in metal-coordinated polymer materials. Herein, rheology experiments and density functional theory calculations are used to characterize the stability of coordination complexes and establish the binding hierarchy of histamine and imidazole with Ni 2+ , Cu 2+ , and Zn 2+ . It is found that the binding hierarchy is driven by the specific affinity of the metal ions to different coordination states, which can be macroscopically tuned by changing the metal-to-ligand stoichiometry of the metal-coordinated network. These findings facilitate the rational selection of metal ions for optimizing the mechanical properties of metal-coordinated materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Impurity Extraction by Droplets

The goals are to model and to measure the phase equilibrium properties of a finely divided fluid containing a large number of chemically similar species. The objective is to develop an accurate, usable model for such phenomena as pollutant extraction of rain clouds, industrial separation in spray towers, and separation in emulsions. The project was designed as a hierarchy of complementary theoretical and experimental steps. A theory was developed to describe the segregation of complex impurities at the interface of a solvent. This phenomenon is important in phase behavior when a large fraction of molecules in a material are near an interface, the situation in a finely divided material. The theory will be modified to account for the effect of surface curvature on the surface tension. The study of mixtures differs from pure fluids not only because of the surface effects but also because composition differences between the droplet and the surrounding vapor can stabilize a droplet with respect to a bulk phase.

Morrison, G.↗
NASA NTRS2004

Sensitivity of Precipitation in Coupled Land-Atmosphere Models

The project objective was to understand mechanisms by which atmosphere-land-ocean processes impact precipitation in the mean climate and interannual variations, focusing on tropical and subtropical regions. A combination of modeling tools was used: an intermediate complexity land-atmosphere model developed at UCLA known as the QTCM and the NASA Seasonal-to-Interannual Prediction Program general circulation model (NSIPP GCM). The intermediate complexity model was used to develop hypotheses regarding the physical mechanisms and theory for the interplay of large-scale dynamics, convective heating, cloud radiative effects and land surface feedbacks. The theoretical developments were to be confronted with diagnostics from the more complex GCM to validate or modify the theory.

Neelin, David↗