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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Theoretical study of chromophores for biological sensing: Understanding the mechanism of rhodol based multi-chromophoric systems

Development of two-photon fluorescent probes can aid in visualizing the cellular environment. Multi-chromophore systems display complex manifolds of electronic transitions, enabling their use for optical sensing applications. Time-Dependent Density Functional Theory (TDDFT) methods allow for accurate predictions of the optical properties. These properties are related to the electronic transitions in the molecules, which include two-photon absorption cross-sections. We use TDDFT to understand the mechanism of aza-crown based fluorescent probes for metals sensing applications. Here our findings suggest changes in local excitation in the rhodol chromophore between unbound form and when bound to the metal analyte. These changes are caused by a charge transfer from the aza-crown group and pyrazol units toward the rhodol unit. Understanding this mechanism leads to an optimized design with higher two-photon excited fluorescence to be used in medical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Recent Advances in Nonclassical Crystallization: Fundamentals, Applications, and Challenges

We report crystals are ubiquitous and play an important role in our daily life. Recent studies on properties and formation of crystals have proven the attachment of particle ranging from ion pairs to well-crystallized nanocrystal is one of the most important ways for crystallization. Compared with the monomer-by-monomer (i.e., atoms, ions, or molecules) addition described in longstanding classical theories, so-called nonclassical crystallization pathways are more complex as the non-specific interaction of variation in system free energy and reaction kinetics. In view of the detailed insights into nonclassical crystallization pathways has broadened the scope of research across various disciplines such as geological events, biomineralization mechanisms, environmental remediation, and the development of functional materials, this paper reviews the current state of the art in nonclassical nucleation (the prenucleation clusters pathway, aggregation pathway, etc.) and growth pathways (oriented attachment and random attachment) based on several spotlights. In addition, the observed specific phenomena on crystallization in the last 10 years as well as recent advancements and achievements made on the synthesis of mesocrystals are also elucidated. With implications and perspectives of nonclassical crystallization researches proposed in this paper, this review aims to summarize research advancement regarding crystallizing systems. Emphasis will be placed on novel insights into nonclassical crystallization of materials, which are expected to provide completely new perspectives on the underlying crystallization mechanisms.

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

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗
DOE OSTI2013

Fractional noise destroys or induces a stochastic bifurcation

Little seems to be known about the stochastic bifurcation phenomena of non-Markovian systems. Our intention in this paper is to understand such complex dynamics by a simple system, namely, the Black-Scholes model driven by a mixed fractional Brownian motion. The most interesting finding is that the multiplicative fractional noise not only destroys but also induces a stochastic bifurcation under some suitable conditions. So it opens a possible way to explore the theory of stochastic bifurcation in the non-Markovian framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Statistical mechanics and pressure of composite multimoded weakly nonlinear optical systems

Statistical mechanics can provide a versatile theoretical framework for investigating the collective dynamics of weakly nonlinear-wave settings that can be utterly complex to describe otherwise. In optics, composite systems arise due to interactions between different frequencies and polarizations. The purpose of this work is to develop a thermodynamic theory that takes into account the synergistic action of multiple components. We find that the type of the nonlinearity involved can have important implications in the thermalization process and, hence, can lead to different thermal equilibrium conditions. Importantly, we derive closed-form expressions for the actual optomechanical pressure that is exerted on the system. In particular, the total optomechanical pressure is the sum of the partial pressures due to each component. Our results can be applied to a variety of weakly nonlinear optical settings such as multimode fibers, bulk waveguides, photonic lattices, and coupled microresonators. We present two specific examples, where two colors interact in a one-waveguide array with either a cubic or quadratic nonlinearity.

Efremidis, Nikolaos K. (ORCID:0000000298300268)↗
DOE OSTI2015

Complex-energy approach to sum rules within nuclear density functional theory

The linear response of the nucleus to an external field contains unique information about the effective interaction, correlations governing the behavior of the many-body system, and properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. To establish an efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random- phase approximation. The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method is very efficient and well-adaptable to parallel computing. As a result, the FAM formulation is especially useful when standard theorems based on commutation relations involving the nuclear Hamiltonian and external field cannot be used.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions

We have developed a multi-scale approach (Burke, M. P.; Klippenstein, S. J.; Harding, L. B. Proc. Combust. Inst. 2013, 34, 547–555.) to kinetic model formulation that directly incorporates elementary kinetic theories as a means to provide reliable, physics-based extrapolation to unexplored conditions. Here, we extend and generalize the multi-scale modeling strategy to treat systems of considerable complexity – involving multi-well reactions, potentially missing reactions, non-statistical product branching ratios, and non-Boltzmann (i.e. non-thermal) reactant distributions. The methodology is demonstrated here for a subsystem of low-temperature propane oxidation, as a representative system for low-temperature fuel oxidation. A multi-scale model is assembled and informed by a wide variety of targets that include ab initio calculations of molecular properties, rate constant measurements of isolated reactions, and complex systems measurements. Active model parameters are chosen to accommodate both “parametric” and “structural” uncertainties. Theoretical parameters (e.g. barrier heights) are included as active model parameters to account for parametric uncertainties in the theoretical treatment; experimental parameters (e.g. initial temperatures) are included to account for parametric uncertainties in the physical models of the experiments. RMG software is used to assess potential structural uncertainties due to missing reactions. Additionally, branching ratios among product channels are included as active model parameters to account for structural uncertainties related to difficulties in modeling sequences of multiple chemically activated steps. The approach is demonstrated here for interpreting time-resolved measurements of OH, HO2, n-propyl, i-propyl, propene, oxetane, and methyloxirane from photolysis-initiated low-temperature oxidation of propane at pressures from 4 to 60 Torr and temperatures from 300 to 700 K. In particular, the multi-scale informed model provides a consistent quantitative explanation of both ab initio calculations and time-resolved species measurements. The present results show that interpretations of OH measurements are significantly more complicated than previously thought – in addition to barrier heights for key transition states considered previously, OH profiles also depend on additional theoretical parameters for R + O2 reactions, secondary reactions, QOOH + O2 reactions, and treatment of non-Boltzmann reaction sequences. Extraction of physically rigorous information from those measurements may require more sophisticated treatment of all of those model aspects, as well as additional experimental data under more conditions, to discriminate among possible interpretations and ensure model reliability. Keywords: Optimization, Uncertainty quantification, Chemical mechanism, Low-Temperature Oxidation, Non-Boltzmann

Chemical mechanism↗
NASA NTRS1982

Control concepts for the alleviation of windshears and gusts

Automatic control system design methods for gust and shear alleviation were studied. It is shown that automatic gust/shear alleviation systems can be quite effective if both throttle and elevator are used in harmony to produce the forces and moments required to counter the effects of the windshear. Regulation with respect to ground speed or airspeed results in very similar system designs. The application of the NASA total energy probe in the detection of windshear and criteria for alleviation is considered. The theory and application of robust output observers is extended. Design examples show how implementation of the control laws can be accomplished using observers, and thereby resulting in less complex control system configurations.

Rynaski, E. G.↗
DOE OSTI2026

Hybrid Oscillator-Qubit Quantum Processors: Instruction Set Architectures, Abstract Machine Models, and Applications

This tutorial offers a pedagogical guide to hybrid quantum processors that integrate discrete-variable (DV) qubits and continuous-variable (CV) oscillators. Aimed at computer scientists, engineers, and physicists, it provides an overview of the experimental, algorithmic, and architectural aspects of this novel and rapidly developing hardware model. Experimental realizations of this model include superconducting, trapped-ion, and neutral-atom platforms. By combining DV and CV components, hybrid oscillator-qubit processors enable a powerful new paradigm that offers complementary strengths for quantum control, error correction, computation, and simulation. Working toward the goal of a full-stack system connecting applications to CV-DV hardware, we define and formulate abstract machine models and instruction set architectures. These essential abstractions enable codesign of hardware and software, and resource estimation for exploring the potential of current and future hardware for computational and simulation tasks. Using these abstractions, we present both new and existing examples that illustrate the benefits of hybrid CV-DV processors relative to traditional DV-only hardware in computation as well as quantum simulation of physical models. Examples include algorithms for transferring states between DV and CV systems, performing the quantum Fourier transform, and simulation of lattice gauge theories. Relative to qubit-only hardware, the bosonic degrees of freedom natively available in hybrid architectures can substantially reduce the circuit complexity of simulations for physical models containing bosons. A key technique is the extension of quantum signal processing ideas to CV-DV systems. This work is intended to serve as a timely and comprehensive guide to this relatively unexplored yet promising approach to quantum computation and to provide a road map to guide future development.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

GFiRe—Gauge Field integrator for Reheating

We present a new numerical algorithm and code, GFiRe, for solving the nonlinear evolution of Abelian gauge fields coupled to complex scalar fields in homogeneous and isotropic spacetimes. We adopt a hybrid approach to solving the system: the spatial derivatives are discretized using standard Lattice Gauge Field Theory techniques, whereas the time evolution of the fields and scale factor is implemented with explicit, composite, symplectic integrators. An important property of our compound algorithm is that the discretized Gauss constraint is respected exactly, regardless of the order of the symplectic integrator. This remains true even when the background expansion is computed “self-consistently”; that is, when the expansion history is computed using spatial averaged components of the energy momentum tensor in the simulation volume. Hence, our code can also be used in cases where the fields dominate the energy density of the universe, for example, during reheating after inflation. We test the algorithm in scenarios of reheating where the inflaton is a complex scalar field with a potential ∝(2|Φ| 2 - v 2 ) 2 and is coupled to an Abelian gauge field. Tracing the evolution of the system through complex dynamics (including resonant excitation of fields, backreaction, formation of solitons, and changes in the equation of state) in a self-consistently expanding universe, we find the energy conservation violation (<10 -4 ) to be very stable and the Gauss constraint violation (<10 -6 ) to be dominated by differencing noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Generalized Quasi-Static Mooring System Modeling with Analytic Jacobians

This paper presents a generalized and efficient method for quasi-static analysis of mooring systems, including complex scenarios such as when shared mooring lines interconnect multiple floating wind or wave energy devices. While quasi-static mooring models are well established, most published formulations are focused on specific applications, and no publicly available implementations provide efficient handling of large mooring system networks. The present formulation addresses these gaps by: (1) formulating solutions for edge cases not typically supported by quasi-static models; (2) creating a fully generalized model structure such that any combination of mooring lines, point masses, and floating bodies can be assembled; and (3) deriving analytic expressions for the system Jacobians (stiffness matrices) so that systems with many degrees of freedom can be solved efficiently. These techniques form the theory basis of MoorPy, an open-source mooring analysis library. The model is demonstrated on nine scenarios of increasing complexity with features of interest for offshore renewable energy applications. When compared with steady-state results from a lumped-mass dynamic model, the results show that the quasi-static formulation accurately calculates profiles and tensions and that its analytic approach provides more efficient and reliable computation of system stiffness matrices than finite-differencing methods. These results verify the accuracy of the MoorPy model.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Fifth-degree elastic energy for predictive continuum stress–strain relations and elastic instabilities under large strain and complex loading in silicon

Materials under complex loading develop large strains and often phase transformation via an elastic instability, as observed in both simple and complex systems. Here, we represent a material (exemplified for Si I) under large Lagrangian strains within a continuum description by a 5th-order elastic energy found by minimizing error relative to density functional theory (DFT) results. The Cauchy stress—Lagrangian strain curves for arbitrary complex loadings are in excellent correspondence with DFT results, including the elastic instability driving the Si I → II phase transformation (PT) and the shear instabilities. PT conditions for Si I → II under action of cubic axial stresses are linear in Cauchy stresses in agreement with DFT predictions. Such continuum elastic energy permits study of elastic instabilities and orientational dependence leading to different PTs, slip, twinning, or fracture, providing a fundamental basis for continuum physics simulations of crystal behavior under extreme loading.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fifth-degree elastic energy for predictive continuum stress-strain relations and elastic instabilities under large strain and complex loading in silicon

Materials under complex loading develop large strains and often phase transformation via an elastic instability, as observed in both simple and complex systems. Here, we represent a material (exemplified for Si I) under large Lagrangian strains within a continuum description by a 5th-order elastic energy found by minimizing error relative to density functional theory (DFT) results. The Cauchy stress—Lagrangian strain curves for arbitrary complex loadings are in excellent correspondence with DFT results, including the elastic instability driving the Si I → II phase transformation (PT) and the shear instabilities. PT conditions for Si I → II under action of cubic axial stresses are linear in Cauchy stresses in agreement with DFT predictions. Such continuum elastic energy permits study of elastic instabilities and orientational dependence leading to different PTs, slip, twinning, or fracture, providing a fundamental basis for continuum physics simulations of crystal behavior under extreme loading.

Levitas, Valery↗
DOE OSTI2019

Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors

Understanding, designing, and processing functional metal sulfides are significant challenges partially because of the high temperatures and pressures and the number of secondary phases encountered in these complex systems. In particular, the underlying thermochemical properties are not well understood that would allow prediction of equilibrium conditions and driving forces. In addition, obtaining accurate values for the energetics of metal sulfide systems is far from complete, suggesting application of density functional theory (DFT) calculations. Here, the results of an examination of 69 phases by DFT using 12 exchange-correlation (X-C) functionals indicate that (i) the key source of error in predicting the Gibbs energy of a phase is the enthalpy calculated at 0 K rather than entropy at finite temperatures from phonon calculations and (ii) an improved prediction of the thermodynamic properties at 0 K relies on the selected nonlocal X-C functional such as the hybrid potential. Regarding metal sulfides, we conclude from the present DFT results that (1) the secondary phase Cu 2 ZnSn 3 S 8 , associated with the desired photovoltaic material Cu 2 ZnSnS 4 , is not stable at 0 K, but it becomes slightly stable with increasing temperature (i.e., >800 K), primarily due to the vibrational entropy, which makes it difficult to be detected in a typical thin-film growth process; (2) the hybrid X-C functional improves the predicted energetics for most of the layered transition-metal disulfides such as TiS 2 , MoS 2 , and WS 2 , but not for the nonlayered RuS 2 , OsS 2 , and IrS 2 as well as the layered PdS 2 ; and (3) the formation of the solid-state electrolyte Na3PS4 is thermodynamically favored. We further conclude that accurate energetics as a function of temperature for the materials of interest is feasible to be achieved beyond the semilocal DFT calculations with the key being enthalpy predicted at 0 K.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Commercial Building Sensors and Controls Systems: Barriers and Drivers: Preprint

Building sensors and controls systems, including building automation systems, comprise the sensor-based devices installed in buildings as well as the control and automation of those devices. Optimized sensors and controls systems could lead to 29% annual energy savings in commercial buildings and are integral to the growth of grid-interactive efficient buildings. Only 13% of small commercial buildings, however, have installed sensors and controls systems, largely because of cost barriers. To accelerate adoption, this work seeks to increase the transparency of system costs and identify specific barriers and drivers. To gather industry insights, the team reached out to building owners, vendors, and contractors and conducted 21 interviews with the goal of collecting cost data and market characteristics regarding building sensors and controls. We collected the cost data in the form of invoices and used it to develop a percentage-based cost category breakdown. The interview data were analyzed using grounded theory to identify overarching concepts such as barriers, drivers, and future directions. From this analysis, we found the primary barriers to be complex and confusing systems, lack of user skills, and financial concerns, and the primary drivers to be operational benefits, insight into operations, and remote access to data. The future directions analysis highlighted the potential technological solutions to address gaps and barriers, as well as predicted drivers to increase adoption. This greater understanding of the costs, barriers, and drivers associated with commercial building sensors and controls systems lays the groundwork for increasing system adoption, reducing energy consumption, and transforming the market.

building automation system↗
DOE OSTI2016

Polarization response of clathrate hydrates capsulated with guest molecules

Clathrate hydrates are characterized by their water cages encapsulating various guest atoms or molecules. The polarization effect of these guest-cage complexes was studied with combined density functional theory and finite-field calculations. An addition rule was noted for these systems whose total polarizability is approximately equal to the polarizability sum of the guest and the cage. However, their distributional polarizability computed with Hirshfeld partitioning scheme indicates that the guest–cage interaction has considerable influence on their polarization response. The polarization of encapsulated guest is reduced while the polarization of water cage is enhanced. The counteraction of these two opposite effects leads to the almost unchanged total polarizability. Further analysis reveals that the reduced polarizability of encapsulated guest results from the shielding effect of water cage against the external field and the enhanced polarizability of water cage from the enhanced bonding of hydrogen bonds among water molecules. Although the charge transfer through the hydrogen bonds is rather small in the water cage, the polarization response of clathrate hydrates is sensitive to the changes of hydrogen bonding strength. The guest encapsulation strengthens the hydrogen bonding network and leads to enhanced polarizability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗