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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 OSTI2020

Fast Relaxation on Qutrit Transitions of Nitrogen-Vacancy Centers in Nanodiamonds

Thanks to their versatility, nitrogen-vacancy (N-𝑉) centers in nanodiamonds have been widely adopted as nanoscale sensors. However, their sensitivities are limited by their short coherence times relative to N-𝑉⁢s in bulk diamond. A more complete understanding of the origins of decoherence in nanodiamonds is critical to improving their performance. Here we present measurements of fast spin relaxation on qutrit transitions between the energy eigenstates composed of the 𝑚 𝑠 =|±1⟩ states of the N-𝑉 − electronic ground state in approximately 40-nm nanodiamonds under ambient conditions. For frequency splittings between these states of 20 MHz or less the maximum theoretically achievable coherence time of the N-𝑉 spin is approximately 2 orders of magnitude shorter than would be expected if the N-𝑉 spin is treated as a qubit. We attribute this fast relaxation to electric field noise. We observe a strong falloff of the qutrit relaxation rate with the splitting between the states, suggesting that, whenever possible, measurements with N-𝑉⁢s in nanodiamonds should be performed at moderate axial magnetic fields (>60 G). We also observe that the qutrit relaxation rate changes with time. As a result, these findings indicate that surface electric field noise is a major source of decoherence for N-𝑉⁢s in nanodiamonds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Basic research, under this project, has led to new fundamental discoveries in the effect of electric field (and temperature) on diffusion kinetics, electroluminescence and electronic conductivity in ceramic materials. For example, yttria stabilized zirconia sinters in just seconds well below 1000°C, while, at the same time, exhibiting a highly non-linear rise in conductivity, and intense electroluminescence. The phenomenon has been shown to occur in nearly all ceramics whether they are ionic or electronic conductors, or insulators. The rise in conductivity leads to Joule heating but in-situ measurements with a platinum standard at APS and Brookhaven (NSLS-II) have shown that the temperatures are much below what would have been needed to sinter in a few seconds. We have explored the hypothesis that huge concentrations of Frenkel pairs of vacancies and interstitials are produced. While these point defects accelerate sintering (by the interstitials being transported to the pores and the vacancies to the grain boundaries), they may also produce electron-hole pairs which can impart high electrical conductivity or recombine to emit photons. Many measurements, including in-situ measurements of lattice expansion are consistent with this hypothesis. However, the energy barrier for generating Frenkels in zirconia for example is much larger than can be expected at temperature and electrical fields in these experiments. Most recent work suggests that short wavelength phonons play a critical role in the genesis of the “flash” phenomenon. For example, the Debye temperature has been shown to be the lower bound for initiating flash. Molecular dynamics simulations have shown that large concentrations of Frenkel pairs can form under the proliferation of “optical” phonons at the edge of the Brillouin zone, that is with a wavelength at or below the lattice parameter. This project has led to the development of new experimental techniques as well as a software hardware interface for process and control and data analysis in real time, with a time scale of less than one second. This approach spells a new paradigm in materials science research. It potential impact on high rate manufacturing is self evident.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Exploring the Acceleration Mechanisms for Particle Injection and Power-law Formation during Transrelativistic Magnetic Reconnection

Magnetic reconnection in the relativistic and transrelativistic regimes is able to accelerate particles to hard power-law energy spectra f ∝ γ -p (approaching p = 1). The underlying acceleration mechanism that determines the spectral shape is currently a topic of intense investigation. By means of fully kinetic plasma simulations, we carry out a study of particle acceleration during magnetic reconnection in the transrelativistic regime of a proton–electron plasma. While earlier work in this parameter regime has focused on the effects of electric field parallel to the local magnetic field on the particle injection (from thermal energy to the lower-energy bound of the power-law spectrum), here we examine the roles of both parallel and perpendicular electric fields to gain a more complete understanding on the injection process and further development of a power-law spectrum. We show that the parallel electric field does contribute significantly to particle injection, and is more important in the initial phase of magnetic reconnection. However, as the simulation proceeds, the acceleration by the perpendicular electric field becomes more important for particle injection and completely dominates the acceleration responsible for the high-energy power-law spectrum. This holds robustly, in particular for longer reconnection times and larger systems, i.e., in simulations that are more indicative of the processes in astrophysical sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe

We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simultaneously exposed to low pressures of pure oxygen gas, on the order of 10 −7 mbar, while applying intense electric fields on their surface of several tens of volts per nanometer. The local composition of the different surface structures is probed directly and in real time using an Environmental Atom Probe and successfully compared with first principles-based models. We found that rough Fe{244} and Fe{112} facets are more reactive toward oxygen than compact Fe{024} and Fe{011} facets. Results demonstrate that the influence of an electric field on the oxidation kinetics depends on the timescales that are involved as the system evolves toward equilibrium. The initial oxidation kinetics show that strong increases in electric fields facilitate the formation of an oxide. However, as one approaches equilibrium, high field values mitigate this formation. Ultimately, this study elucidates how high externally applied electric fields can be used to dynamically exploit reaction dynamics at the nanoscale towards desired products in a catalytic reaction at mild reaction conditions.

09 BIOMASS FUELS↗
DOE OSTI2025

Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe

Abstract We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simultaneously exposed to low pressures of pure oxygen gas, on the order of 10 −7 mbar, while applying intense electric fields on their surface of several tens of volts per nanometer. The local composition of the different surface structures is probed directly and in real time using an Environmental Atom Probe and successfully compared with first principles‐based models. We found that rough Fe{244} and Fe{112} facets are more reactive toward oxygen than compact Fe{024} and Fe{011} facets. Results demonstrate that the influence of an electric field on the oxidation kinetics depends on the timescales that are involved as the system evolves toward equilibrium. The initial oxidation kinetics show that strong increases in electric fields facilitate the formation of an oxide. However, as one approaches equilibrium, high field values mitigate this formation. Ultimately, this study elucidates how high externally applied electric fields can be used to dynamically exploit reaction dynamics at the nanoscale towards desired products in a catalytic reaction at mild reaction conditions.

Lambeets, Sten V. [Physical and Computational Scie↗
DOE OSTI2022

Effects of local order parameter dependent transport coefficient in diblock copolymers under applied electric fields

In this work, we present an approach for constructing thermodynamically consistent time-dependent models relevant to thin films of diblock copolymers in applied electric fields. The approach is based on the principles of linear irreversible thermodynamics, and, in this work, it is applied to study the effects of electric fields on thin films of incompressible diblock copolymers. Enforcement of local incompressibility constraint at all times leads to a local order parameter dependent transport coefficient in the model for the diblock copolymers. The dependence of the transport coefficient on the local order parameter is used to relate it with the diffusion constant of Rouse chains and leads to sensitivity of the model to initial conditions. In addition, transient behavior is found to be affected when compared with an ad hoc model assuming a constant transport coefficient. Numerical results such as electric field induced alignment of lamellae domains due to the field are found to be in qualitative agreement with experiments. This approach opens up a systematic way of developing kinetic models for simulating effects of electrolytes added to thin films containing diblock copolymers in the presence of applied electric fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The formation of an radial edge electric field due to finite ion orbit width effects is the possible root cause of the H-mode edge

Abstract Full orbit-following simulations of thermal ions show that finite ion-orbit width effects create charge separation near the last closed flux surface (LCFS) which generates a localized radial electric field. Experimentally, edge electric fields are observed in H-mode plasmas and they are necessary for the edge turbulence suppression via the E × B flow shear mechanism. Confined trapped (and to a lesser extent co-passing) ions near the plasma edge form a positive charge distribution outside the LCFS, while thermal electrons are tied more tightly to field lines owing to their small mass and are poorly confined outside the LCFS, hence charge neutrality is violated outside the LCFS. A large number of reported observations from spherical and conventional tokamaks support the results from the simulations although the simulations were not performed fully self consistently. The results suggest ways to lower the H-mode power threshold and optimize the H-mode plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Tuning water dissociation at oxide–electrolyte interfaces with electric fields

Understanding how electric fields influence water dissociation at heterogeneous interfaces is crucial for controlling interfacial chemical reactions and advancing next-generation energy technologies. Herein, ab initio–based machine learning simulations show that even small electric field changes can significantly alter the water dissociation fraction at planar TiO 2 –electrolyte interfaces. The resulting free energy difference between undissociated and dissociated interfacial water exhibits a linear dependence on the field change with a slope of 1.97 eÅ, which far exceeds the dissociation-induced dipole change of a water molecule. Employing a machine-learned collective variable to investigate the reaction statistics of thousands of water dissociation/recombination events, we find that small electric field changes exert minor effects on individual reaction energy barriers but significantly influence the populations of local configurations associated with initial states that are most favorable for reactions. These findings elucidate the pronounced impact of electric fields on interfacial water dissociation and reveal a mechanism for electric-field-controlled chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Connectivity between Static Field and Continuous Wave Field Effects on Excitation-Induced H 2 Activation

Due to the tremendous applications of the plasmon resonance excitation process, such as improvements in catalytic efficiency due to plasmonic enhancement and/or hot-electron processes, understanding the mechanism behind these processes has become a popular topic in recent years. In this work, we focus on unraveling the mechanism of excitation-induced H 2 activation using a simplified triangular Au 6 /Ag 6 cluster to investigate the effects of the electric field on electron redistribution and bond activation. We applied both static and continuous wave fields to investigate how these fields affect the systems. Geometrical changes (such as bond lengthening), molecular orbital reordering (affecting the relative energies of orbitals corresponding to hot-electron and charge-transfer excited states), and electronic charge redistribution between the cluster and the adsorbate occur upon application of a static electric field. To study H 2 activation, we apply Ehrenfest dynamics with real-time time-dependent density functional theory and examine how different excitation frequencies and polarizations affect bond activation. Moreover, electron-only dynamics are examined with real-time time-dependent density functional theory, and the time-dependent variations in the orbital populations and electronic transitions provide information about the excitation and relaxation processes of hot electrons with applied electric fields. Here, the static field results represent structures that can be accessed during the evolution of the systems when applying continuous wave fields. Through these studies, the effects of static and continuous wave field effects on plasmon-induced H 2 activation can be understood.

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

Effective field theory interpretation of lepton magnetic and electric dipole moments

We perform a model-independent analysis of the magnetic and electric dipole moments of the muon and electron. We give expressions for the dipole moments in terms of operator coefficients of the low-energy effective field theory (LEFT) and the Standard Model effective field theory (SMEFT). We use one-loop renormalization group improved perturbation theory, including the one-loop matching from SMEFT onto LEFT, and one-loop lepton matrix elements of the effective-theory operators. Semileptonic four-fermion operators involving light quarks give sizable non-perturbative contributions to the dipole moments, which are included in our analysis. We find that only a very limited set of the SMEFT operators is able to generate the current deviation of the magnetic moment of the muon from its Standard Model expectation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Nonlinear dielectric relaxation of polar liquids

Molecular dynamics of two water models, SPC/E and TIP3P, at a number of temperatures are used to test the Kivelson-Madden equation connecting single-particle and collective dielectric relaxation times through the Kirkwood factor. The relation is confirmed by simulations and used to estimate the nonlinear effect of the electric field on the dielectric relaxation time. We show that the main effect of the field comes through slowing down of the single-particle rotational dynamics and the relative contribution of the field-induced alteration of the Kirkwood factor is insignificant for water. Theories of nonlinear dielectric relaxation need to mostly account for the effect of the field on rotations of a single dipole in a polar liquid.

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

Effect of Mechanical Deformation on the Dielectric Electric Field in Dynamic Umbilical Cables

Wave energy converter (WEC) systems have unique umbilical cable design requirements compared to conventional marine designs. Due to their dynamic nature, WEC umbilical cables are required to handle increased loads and larger motions over longer deployment scenarios. However, the life expectancy of dynamic umbilical cables is predominantly analyzed for mechanical fatigue, with little consideration given to the effect of mechanical stress on the response of the dielectric as it has been previously assumed that the non-polymeric components will fail prior to the polymeric components. In this work, we explore the effects of mechanical bending on the concentration of the electric field in the insulation of a conceptual three-core dynamic umbilical cable to determine the limiting requirements for life expectancy. A conceptual industrial schematic of a medium voltage dynamic umbilical cable was used as the basis for the WEC system under study. Simulations on the dynamic umbilical cable were performed using COMSOL Multiphysics®. Mechanical loads up to the calculated limit (2.64 m minimum bend radius or 388 kN transverse load) were applied to the dynamic umbilical in a step-wise fashion with one end of the umbilical cable fixed. One-way coupling in three-dimensions was conducted by first determining the engineering strains, then using the engineering strains as the initial condition for determination of the Green-Lagrange strains, and lastly calculating the electric field in the deformed dielectric. Based upon the input load, deformation of the dielectric at the minimum bend radius produced an increase in the electric field of more than 12% when compared to the undeformed umbilical cable, which may lead to dielectric breakdown of the insulation prior to mechanical failure of the umbilical cable.

Spencer, Mychal P.↗
DOE OSTI2021

A molecular dynamics study of domain switching in BiFeO 3 nanofilm under DC electric field

The performance of ferroelectric materials is deeply rooted in the domain switching process triggered by an applied electric field. To understand the effect of controlling factors on the domain switching characteristics, nanoscale studies are essential. In this work, an atomistic-scale computational framework is developed to study the domain switching process of bismuth ferrite (BiFeO 3 ) nanofilms. Through a series of molecular dynamics simulations, the effects of duration and magnitude of an electric field, domain size and nanofilm thickness on the domain switching behavior are investigated. The evolution of domains under different magnitudes and durations of the applied electric field is studied, and the results of unswitched and switched cases are summarized in a switching map. Analysis of various nanofilms reveals that by increasing the film thickness, the switching time is increased. Additionally, the nanofilms with different domain sizes and configurations are examined, and the minimum domain size for complete reversal switching is obtained. Our results are helpful to predict and tune the switching process in ferroelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electric Field Analysis in a Cold-Ion Source Using Stark Spectroscopy of Rydberg Atoms

Here, we analyze electric fields in ion sources generated by quasicontinuous photoionization of cold Rb atoms trapped in the focal spot of a near-concentric, in-vacuum cavity for 1064-nm laser light. Ion streams are extracted with an external electric field, F. Stark effects of Rb 57F and of nearby high-angular-momentum Rydberg levels, which exhibit large, linear Stark shifts, are employed to study the net electric-field probability distribution within the ion-source region over an extraction-field range of 0 < F < 0.35 V/cm. For F = 0, we also investigate ion-field-induced Stark spectra of the 60P 1/2 state, which exhibits a (lesser) quadratic electric-field response that affords a simplified electric-field analysis. Experimental Rydberg spectra are compared with theoretical Stark spectra, which are weighted with net electric-field distributions obtained from classical ion-trajectory simulations that include Coulomb interactions. Experiments and models are in good agreement. At small F and high ion-source rates, the field approximately follows a Holtsmark distribution, and the ion streams are degraded by the Coulomb microfields. With increasing F and at lower ion-source rates, the fields become narrowly distributed around F, resulting in directional ion streams that are less degraded by microfields. Our results are of interest for monitoring cold-ion sources for focused-ion-beam applications, where Coulomb interactions are of concern, and for studies of electric fields in cold plasmas.

74 ATOMIC AND MOLECULAR PHYSICS↗