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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Impact of nonadiabatic charge transfer on the rate of redox chemistry of carbon oxides on rutile TiO2 (110) surface

We present the results of a density functional theory (DFT) within the LDA+U approximation on large models of partially reduced TiO2 (110) rutile surface to investigate the nature of charge transfer and the role of non-adiabatic effects on three prototypical redox reactions: (i) O2 adsorption (ii) CO oxidation and (iii) CO2 reduction. Charge-constrained DFT (cDFT) is used to estimate kinetic parameters for a Marcus theory rate law that accounts for adiabatic coupling effects on reaction rates. We find that for O2 adsorption, the coupling between adiabatic states is strong, leading to fast charge transfer rates. The lowest energy structures at high coverage consist of two chemisorbed O2-, one adsorbed at a VO site and the other adsorbed at an adjacent Ti5C site. For CO oxidation, however, all reactions are kinetically hindered on the ground state due to the weak adiabatic coupling at the state crossing, such that one has to overcome two kinetically unfavorable charge transfer events to drive the process (non-adiabatically) on the thermal ground state. The process can be driven by photochemical means but would result in an adsorbed radical [OCOO-] intermediate species. Similarly, CO2 reduction also proceeds via a non-adiabatic charge transfer to form an adsorbed CO2- species followed by a second non-adiabatic charge transfer to produce CO. Our analysis provides important computational guidelines for modeling these types of processes. We thank Z. Dohnalek, M. Hendersen, G. Kimmel, H. Metieu, and N. Petrik for invaluable discussions. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

charge transfer↗
NASA NTRS1986

Modulation of galactic cosmic rays in the heliosphere

Observations of the intensity of galactic cosmic rays and anomalous components near earth and in the outer heliosphere are providing important tests for theories of solar modulation. The most recent observations show effects that seem to require that models for modulation include gradient and curvature drifts as well as the conventional processes of convection, adiabatic deceleration, and diffusion. New observations are required to define the interplay of these processes in the three-dimensional heliosphere.

Mckibben, R. B.↗
NASA NTRS1976

Retrodictive determinism

With respect to irreversible, non-homeomorphic maps, contravariant and covariant tensor fields have distinctly natural covariance and transformational behavior. For thermodynamic processes which are non-adiabatic, the fact that the process cannot be represented by a homeomorphic map emphasizes the logical arrow of time, an idea which encompasses a principle of retrodictive determinism for covariant tensor fields.

Kiehn, R. M.↗
DOE OSTI2015

Quantum-to-classical crossover near quantum critical point

A quantum phase transition (QPT) is an inherently dynamic phenomenon. However, while non-dissipative quantum dynamics is described in detail, the question, that is not thoroughly understood is how the omnipresent dissipative processes enter the critical dynamics near a quantum critical point (QCP). Here we report a general approach enabling inclusion of both adiabatic and dissipative processes into the critical dynamics on the same footing. We reveal three distinct critical modes, the adiabatic quantum mode (AQM), the dissipative classical mode [classical critical dynamics mode (CCDM)], and the dissipative quantum critical mode (DQCM). We find that as a result of the transition from the regime dominated by thermal fluctuations to that governed by the quantum ones, the system acquires effective dimension d+zΛ(T), where z is the dynamical exponent, and temperature-depending parameter Λ(T)ε[0, 1] decreases with the temperature such that Λ(T=0) = 1 and Λ(T →∞) = 0. Lastly, our findings lead to a unified picture of quantum critical phenomena including both dissipation- and dissipationless quantum dynamic effects and offer a quantitative description of the quantum-to-classical crossover.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

The role of diabatic heating in maintaining the upper-tropospheric baroclinic zone in the South Pacific

The four-dimensional structure of the region in the South Pacific convergence zone (SPCZ) during January 10-18, 1979 is studied using a modified set of ECMWF FGGE level III-b analyses. The effects of kinematic and thermodynamic processes on maintaining the upper baroclinic region corresponding with the subtropical jet are analyzed. The role of adiabatic and diabatic processes in the maintenance of baroclinicity in the area of the SPCZ is examined using the frontogenetical function. It is observed that the processes affecting the evolution of baroclinicity in the SPCZ region differ from those in the middle latitude; possible reasons for these differences are proposed.

Robertson, Franklin R.↗
DOE OSTI2020

A Climatology of Marine Boundary Layer Cloud and Drizzle Properties derived from Ground-based Observations over the Azores

In this study, more than four years of ground-based observations and retrievals were collected and analyzed to investigate the seasonal and diurnal variations of single-layered MBL (with three subsets: non-drizzling, virga and rain) cloud and drizzle properties, as well as their vertical and horizontal variations. The annual mean drizzle frequency was ~55%, with ~70% in winter and ~45% in summer. The cloud-top (-base) height for rain clouds was the highest (lowest), resulted in the deepest cloud layer (0.8 km), which is four (two) times of non-drizzling (virga) clouds. The retrieved cloud-droplet effective radii (rc) were the largest (smallest) for rain (non-drizzling) clouds, and the nighttime values were greater than the daytime values. Drizzle number concentration (Nd) and liquid water content (LWCd) were three and one order(s) lower than their cloud counterparts. The rc and LWCc increased from the cloud base to ???? = ~0.75 by condensational growth, while drizzle median radii (rd) increased from the cloud top downwards the cloud base by collision-coalescence. The adiabaticity values monotonically increased from the cloud top to the cloud base with maxima of ~0.7 (0.3) for non-drizzling (rain) clouds. The drizzling process decreases the adiabaticity by 0.25 to 0.4, and the cloud-top entrainment mixing impacts as deep as upper 40% of the cloud layers. Cloud and drizzle homogeneities decreased with increased horizontal sampling lengths. Cloud homogeneity increases with increasing cloud fraction. These results can serve as baselines for studying MBL cloud-to-rain conversion and growth processes over the Azores.

Wu, Peng↗
NASA NTRS1987

Numerical simulations of the subsynoptic features associated with the AVE-SESAME I case. I - The preconvective environment

The extensive diagnostic calculations made possible by the AVE-SESAME I database are used in combination with numerical simulations from the Mesoscale Atmospheric Simulation System (MASS) model to examine the dynamics of the meso-alpha-scale features during the preconvective period from 1130 to 2030 UTC on April 10, 1979. The version of the MASS model used in this investigation is presented, and an overview of the general synoptic conditions present at the time of model initialization is presented along with the data used to initialize the model. The dynamical processes present in the numerical simulations are presented and compared with analyses of the observational data from this and other investigations of this case. The relative importance of the adiabatic and diabatic processes in creating and then initiating the release of the convective instability is discussed.

Zack, John W.↗
DOE OSTI2019

Electronic–Vibrational Coupling and Electron Transfer

This Feature Article describes our recent work on implementing pump-degenerate four-wave mixing for studying electronic vibrational coupling in solid-state systems and in particular in interfacial electron transfer systems. Interfacial electron transfer (ET) reactions constitute key physical phenomena central to a variety of light-induced energy transport and conversion processes such as vision, photocatalysis, photovoltaics, energy storage, molecular electronics, etc. Heterogeneous material systems like organic/inorganic interfaces are of particular interest due to the variety of possible modifications to their properties. Although ET dynamics has been studied intensively in heterogeneous systems, many questions remain unanswered. The significance of electronic–vibrational coupling and coherence is one aspect that has yet to be fully explored. It is well-known that ET between a molecule and a semiconductor can be accompanied by vibrational excitation due to Franck–Condon overlap of the excited state and cation. The energy necessary for exciting these high-energy vibrational modes is taken from the excess energy of the transferred electron and leads to an ET spectrum. This spectrum carries information that is associated with the vibrational wavepacket that is involved in the ET process, including the coherent beating that results from periodic attempts to overcome the transition state. The dynamics of the wavepacket, and in particular its coherence time, provides insight into the strength of the coupling between electron donor and acceptor states and the adiabaticity of the process. This information is important but not readily available for interfacial ET systems comprising a large number of possible electron acceptor states because neither the rate of the reaction nor the electronic spectrum allows unambiguous assignment. These recent studies give access to vibrational wave packet dynamics triggered by ET reaction and have the potential to allow direct measurement of Huang–Rys parameters and study fundamental properties of interfacial ET like the adiabaticity and the amount of coherence—electronic and vibrational—in the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Thus experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.

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

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. In this work, we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.

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

Pressure Exchanger for Energy Recovery in a Trans-Critical CO2 Refrigeration System

Trans-critical CO2 vapor compression (VC) refrigeration cycles require a high compression ratio, which is associated with high expansion losses. To recover these expansion losses, a pressure exchange process between the low- and high-pressure sides of the VC cycle is proposed and examined in this study. The proposed pressure exchange system is an open type constant volume process where the high- and low-pressure flows mix inside the system. This prototype is inspired by the pressure exchangers used in reverse-osmosis (RO) desalination systems. In this system, a 2D model was generated and modeled using the computational fluid dynamics (CFD) technique. The numerical model ignored any losses due to leakage or hydraulic friction and the process is considered adiabatic. For the modeling, it was assumed that the inlet conditions for the two pressure exchanger flows are similar to the flow conditions at the evaporator and gas cooler outlets in a VC cycle. Two parameters are examined to test the validity of the system and understand their effect on the performance, including the inlet flow rate represented by the inlet velocity and the process time represented by the speed of rotation. A total of nine cases were simulated and analyzed in this study.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2019

Quantum statistics and spacetime topology: Quantum surgery formulas

To formulate the universal constraints of quantum statistics data of generic long-range entangled quantum systems, we introduce the geometric-topology surgery theory on spacetime manifolds where quantum systems reside, cutting and gluing the associated quantum amplitudes, specifically in 2+1 and 3+1 spacetime dimensions. First, we introduce the fusion data for worldline and worldsheet operators capable of creating anyonic excitations of particles and strings, well-defined in gapped states of matter with intrinsic topological orders. Second, we introduce the braiding statistics data of particles and strings, such as the geometric Berry matrices for particle–string Aharonov–Bohm, 3-string, 4-string, or multi-string adiabatic loop braiding process, encoded by submanifold links, in the closed spacetime 3-manifolds and 4-manifolds. Third, we derive new “quantum surgery” formulas and constraints, analogous to Verlinde formula associating fusion and braiding statistics data via spacetime surgery, essential for defining the theory of topological orders, 3d and 4d TQFTs and potentially correlated to bootstrap boundary physics such as gapless modes, extended defects, 2d and 3d conformal field theories or quantum anomalies. This article is meant to be an extended and further detailed elaboration of our previous work Wang, Wen and Yau (2016) [1] and Chapter 6 of Wang (2015) [2]. Our theory applies to general quantum theories and quantum mechanical systems, also applicable to, but not necessarily requiring the quantum field theory description.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Non-radiative relaxation of photoexcited chlorophylls: Theoretical and experimental study

Nonradiative relaxation of high-energy excited states to the lowest excited state in chlorophylls marks the first step in the process of photosynthesis. We perform ultrafast transient absorption spectroscopy measurements, that reveal this internal conversion dynamics to be slightly slower in chlorophyll B than in chlorophyll A . With modeling this process, non-adiabatic excited state molecular dynamics simulations uncovers a critical role played by the different side groups in the two molecules in governing the intramolecular redistribution of excited state wavefunction, leading, in turn, to different time-scales. Even given smaller electron-vibrational couplings compared to common organic conjugated chromophores, these molecules are able to efficiently dissipate about 1 eV of electronic energy into heat on the timescale of around 200 fs. This is achieved via selective participation of specific atomic groups and complex global migration of the wavefunction from the outer to inner ring, which may have important implications for biological light-harvesting function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Exergy surface shaping and thermodynamic flow control of electro-mechanical-thermal systems

Our work extends the concepts and tools of Hamiltonian Surface Shaping and Power Flow Control (HS SPFC) for electro-mechanical (EM) systems(i.e., adiabatic irreversible work processes and Hamiltonian natural systems)to Exergy Surface Shaping and Thermodynamic Flow Control (ESSTFC) for electro-mechanical-thermal (EMT) systems (i.e., irreversible work processes with heat and mass flows). The extension of HSSPFC requires the development of exergy potential functions, irreversible entropy production terms of the entropy balance equation to obtain the exergy destruction terms for inclusion in the exergy balance equation, and variational principles for producing consistent equations of motion for coupled EMT systems. The Hamiltonian for natural EM systems is an exergy potential function which leaves the development of exergy potential functions for the thermal part of the coupled models. This development is completed by integrating the exergy function over the control volume subject to the modeling assumptions. The irreversible entropy production terms are the exergy destruction terms of the exergy balance equation and the generalization of the mechanical dissipation and electrical resistance within EM systems. These generalized dissipation terms enable the derivation of a consistent set of coupled equations of motion for EMT systems. For this paper, Extended Irreversible Thermodynamics will be utilized to produce consistent thermal equations of motion that directly include the exergy destruction terms. There are several variational principles that are available for application to EMT systems. We focus on the variational principles developed by Biot and Fung [1, 2]. Furthermore, a simplified EMT system that models the EMT dynamics of a Navy ship equipped with a railgun is used to demonstrate the application of ESSTFC for designing high performance, stable nonlinear controllers for EMT systems.

42 ENGINEERING↗
NASA NTRS1986

Effects of three-dimensional heliospheric structures on cosmic-ray modulation

The theory of cosmic-ray transport in the heliosphere contains four distinct physical processes - diffusion, convection, adiabatic cooling, and drifts. The last of these has only recently been evaluated. Extrapolation of present understanding of the regions near the heliospheric equator to high heliographic latitudes leads to the conclusion that particle drift in the large-scale magnetic field plays an important role in cosmic-ray modulation. The large-scale, three-dimensional structure of the interplanetary magnetic field is therefore very important in understanding cosmic rays. Several key observed modulation effects are summarized, each of which is a natural consequence of drift, but which requires special assumptions if drift plays no role. It is concluded that particle drifts play an important and possibly dominant role in transport in the heliosphere.

Jokipii, J. R.↗
DOE OSTI2019

Adiabatic and Radiative Cooling of Relativistic Electrons Applied to Synchrotron Spectra and Light Curves of Gamma-Ray Burst Pulses

We investigate the adiabatic and radiative (synchrotron and inverse-Compton) cooling of relativistic electrons whose injected or initial distribution with energy is a power law. Herein, analytical and numerical results are presented for the cooling-tail and the cooled-injected distribution that develop below and above the typical energy of injected electrons, for the evolution of the peak energy E p of the synchrotron emission spectrum. The pulse shape resulting from an episode of electron injection is also analyzed. The synchrotron emission calculated numerically is compared with the spectrum and shape of Gamma-ray burst (GRB) pulses. Both adiabatic and radiative cooling processes lead to a softening of the pulse spectrum, and both types of cooling processes lead to pulses peaking earlier and lasting shorter at higher energy, quantitatively consistent with observations. For adiabatic-dominated electron cooling, a power-law injection rate R i suffices to explain the observed power-law GRB low-energy spectra. Synchrotron-dominated cooling leads to power-law cooling-tails that yield the synchrotron standard slope α = –3/2 provided that R i ~ B 2 , which is exactly the expectation if the magnetic field is a constant fraction of the post-shock energy density. Increasing (decreasing) R i and decreasing (increasing) B ( t ) lead to harder (softer, respectively) slopes α than the standard value and to nonpower-law (curved) cooling-tails. Inverse-Compton cooling yields four values for the slope α but, as for synchrotron, other R i or B histories yield a wider range of slopes and curved low-energy spectra. Feedback between the power-law segments that develop below and above the typical injected electron leads to a synchrotron spectrum with many breaks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A self-consistent and spatially dependent model of the multiband emission of pulsar wind nebulae

A self-consistent and spatially dependent model is presented to investigate the multiband emission of pulsar wind nebulae (PWNe). In this model, a spherically symmetric system is assumed and the dynamical evolution of the PWN is included. The processes of convection, diffusion, adiabatic loss, radiative loss, and photon–photon pair production are taken into account in the electron’s evolution equation, and the processes of synchrotron radiation, inverse Compton scattering, synchrotron self-absorption, and pair production are included for the photon’s evolution equation. Both coupled equations are simultaneously solved. The model is applied to explain observed results of the PWN in MSH 15–52. Our results show that the spectral energy distributions (SEDs) of both electrons and photons are all a function of distance. The observed photon SED of MSH 15–52 can be well reproduced in this model. With the parameters obtained by fitting the observed SED, the spatial variations of photon index and surface brightness observed in the X-ray band can also be well reproduced. Moreover, it can be derived that the present-day diffusion coefficient of MSH 15–52 at the termination shock is κ{sub 0}=6.6×10{sup 24} cm{sup 2} s{sup −1}, the spatial average has a value of κ-bar =1.4×10{sup 25} cm{sup 2} s{sup −1}, and the present-day magnetic field at the termination shock has a value of B{sub 0}=26.6 μG and the spatial averaged magnetic field is B-bar =14.9 μG. The spatial changes of the spectral index and surface brightness at different bands are predicted.

79 ASTRONOMY AND ASTROPHYSICS↗