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At least 217 records · Page 12

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DOE OSTI2022

Understanding the surface wave characteristics using 2D particle-in-cell simulation and deep neural network

Here, the characteristics of the surface waves along the interface between a plasma and a dielectric material have been investigated using kinetic particle-in-cell simulations. A microwave source of GHz frequency has been used to trigger the surface wave in the system. The outcome indicates that the surface wave gets excited along the interface of plasma and the dielectric tube and appears as light and dark patterns in the electric field profiles. The dependency of radiation pressure on the dielectric permittivity and supplied input frequency has been investigated. Further, we assessed the capabilities of neural networks to predict the radiation pressure for a given system. The proposed deep neural network model is aimed at developing accurate and efficient data-driven plasma surface wave devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Guiding Self-Assembly of Active Colloids by Temporal Modulation of Activity

Self-organization phenomena in ensembles of self-propelled particles open pathways to the synthesis of new dynamic states not accessible by traditional equilibrium processes. The challenge is to develop a set of principles that facilitate the control and manipulation of emergent active states. In this study, we report that dielectric rolling colloids energized by a pulsating electric field self-organize into alternating square lattices with a lattice constant controlled by the parameters of the field. We combine experiments and simulations to examine spatiotemporal properties of the emergent collective patterns and investigate the underlying dynamics of the self-organization.We reveal the resistance of the dynamic lattices to compression and expansion stresses leading to a hysteretic behavior of the lattice constant. The general mechanism of pattern synthesis and control in active ensembles via temporal modulation of activity can be applied to other active colloidal systems.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Functional Nanomaterials with Tunable Plasmonic and Emittive Properties (Final Project Report)

The goal of the project is on understanding the principles of non-covalent assembling of tunable functional materials with various nanocrystals in order to control light-matter interactions by changing localized interfacial refractive properties, coupling parameters, or the ionic environment of surrounding media. We explore novel soft functional matrices with controlled physical properties via the application of light, mechanical stresses, ionic environment, and electrical potential. These functional matrices is used in conjunction with novel anisotropic inorganic nanostructures such as noble metal/metal alloy anisotropic nanostructures with complex optical properties (multiple LSPR modes) and quantum dots with light-emissive or absorbing properties in a broad spectral range from the UV to the NIR for efficient solar energy absorption and light conversion.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Metal-insulator transition in transition metal dichalcogenide heterobilayer moiré superlattices

Moiré superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. Here we report on an exact diagonalization study of the electronic properties of half-filled narrow moiré bands in which correlation strengths are varied by changing twist angles or interaction strengths. We construct a phase diagram for the bilayer, identifying where the metal-insulator phase transition occurs, estimating the sizes of the charge gaps in the insulating phase, and commenting on the nature of the transition and the importance of subdominant interaction parameters.

2-dimensional systems↗

DOE OSTI2020

Sonochemical synthesis of carbon dots, mechanism, effect of parameters, and catalytic, energy, biomedical and tissue engineering applications

Carbon-based nanomaterials are gaining more and more interest because of their wide range of applications. In this study, carbon dots (CDs) have shown exclusive interest due to unique and novel physicochemical, optical, electrical, and biological properties. Since their discovery, CDs became a promising material for wide range of research applications from energy to biomedical and tissue engineering applications. At same time several new methods have been developed for the synthesis of CDs. Compared to many of these methods, the sonochemical preparation is a green method with advantages such as facile, mild experimental conditions, green energy sources, and feasibility to formulate CDs and doped CDs with controlled physicochemical properties and lower toxicity. In the last five years, the sonochemically synthesized CDs were extensively studied in a wide range of applications. In this review, we discussed the sonochemical assisted synthesis of CDs, doped CDs and their nanocomposites. In addition to the synthetic route, we will discuss the effect of various experimental parameters on the physicochemical properties of CDs; and their applications in different research areas such as bioimaging, drug delivery, catalysis, antibacterial, polymerization, neural tissue engineering, dye absorption, ointments, electronic devices, lithium ion batteries, and supercapacitors. This review concludes with further research directions to be explored for the applications of sonochemical synthesized CDs.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Transition from retrograde to prograde drift instabilities in a magnetron microdischarge

Rotating plasma structures, or “spokes,” in magnetized discharges characterized by perpendicular electric and magnetic fields have been seen in a growing number of studies and are believed to be the result of gradient-driven drift instabilities. Under certain conditions, we have shown the spoke’s rotation to be opposite to the E B direction, i.e., retrograde in its expected direction. Recently, we have linked such counter-intuitive rotation to a local inversion of the electric field. Here, we give further experimental evidence for this inversion and attempt to provide an explanation for a relatively distinct transition seen between retrograde and positive (prograde) drift. In the experiments, a partially magnetized plasma forms inside a magnetron device of mm radius operated with argon. Discharge current–voltage measurements are acquired for a range of argon fill pressure and inter-electrode spacing. We find two branches of operation—a low current branch of negative resistance, coinciding with the retrograde spoke rotation, and a higher current branch of positive resistance, coincident with prograde spoke rotation. We postulate that at low discharge currents, high magnetic field confinement leads to a large density gradient, causing more electron transport to the anode than that demanded by the external circuit. At higher currents, anomalous axial electron transport (across the magnetic field lines) becomes dominant, eliminating the conditions for field inversion. Here, the current thresholds for the field inversion are found to be sensitive to the argon pressure and inter-electrode spacing.

42 ENGINEERING↗

DOE OSTI2022

A Novel Sustainable Process for Multilayer Graphene Synthesis Using CO 2 from Ambient Air

Graphene produced by different methods can present varying physicochemical properties and quality, resulting in a wide range of applications. The implementation of a novel method to synthesize graphene requires characterizations to determine the relevant physicochemical and functional properties for its tailored application. We present a novel method for multilayer graphene synthesis using atmospheric carbon dioxide with characterization. Synthesis begins with carbon dioxide sequestered from air by monoethanolamine dissolution and released into an enclosed vessel. Magnesium is ignited in the presence of the concentrated carbon dioxide, resulting in the formation of graphene flakes. These flakes are separated and enhanced by washing with hydrochloric acid and exfoliation by ammonium sulfate, which is then cycled through a tumble blender and filtrated. Raman spectroscopic characterization, FTIR spectroscopic characterization, XPS spectroscopic characterization, SEM imaging, and TEM imaging indicated that the graphene has fifteen layers with some remnant oxygen-possessing and nitrogen-possessing functional groups. The multilayer graphene flake possessed particle sizes ranging from 2 µm to 80 µm in diameter. BET analysis measured the surface area of the multilayer graphene particles as 330 m 2 /g, and the pore size distribution indicated about 51% of the pores as having diameters from 0.8 nm to 5 nm. This study demonstrates a novel and scalable method to synthesize multilayer graphene using CO 2 from ambient air at 1 g/kWh electricity, potentially allowing for multilayer graphene production by the ton. The approach creates opportunities to synthesize multilayer graphene particles with defined properties through a careful control of the synthesis parameters for tailored applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Change of Electrical and Transport Properties of Nickel Oxide by Carrier Concentration and Temperature through First-Principle Calculations

Abstract Nickel is typically used as one of the main components in electrical contact devices or connectors. Nickel oxide (NiO) is usually formed on the surfaces of electrodes and can negatively impact system performance by introducing electrical contact resistance. The thermal, electrical, and transport properties of NiO, as a Mott insulator or a p-type semiconductor, can be altered by operating and environmental conditions such as temperature and stress/strain by contact. In this study, we investigate the fundamental material properties of NiO through the first-principle calculations. First, we obtain and compare the lattice parameter, magnetic moment, and electronic structure for NiO via the WIEN2K simulations with four different potentials (i.e., GGA, GGA + U, LSDA, and LSDA + U). Then, using the WIEN2K simulation results with LSDA + U potential that produces a highly accurate bandgap for NiO, we calculate the electrical conductivity and electrical part of the thermal conductivity of nickel and NiO as a function of temperature and carrier concentration through the BoltzTraP simulations. Systematic simulation results revealed that the electrical conductivity relative to the relaxation time for NiO increases with the carrier concentration, while it shows a slightly decreasing trend with temperature under a fixed carrier concentration. By contrast, the electrical part of the thermal conductivity shows an increasing trend considering carrier concentration and temperature.

Shah, Nayem Md. Reza↗

DOE OSTI2022

Electrical Conductivity of Clayey Rocks and Soils: A Non-Linear Model

It is well-accepted that Archie's law is only applicable to “clean” rocks and soils but fails in “dirty” ones where clay minerals possess an additional component of surface conductivity. Although several models, for example, Waxman-Smits model, were presented to account for this phenomenon, surface conductivity is always inappropriately treated as constant, which actually only holds at high salinities. The essential non-linear characteristic differing over fluid salinities has not been physically or mathematically explained well in those models. Here, we scrutinize the conduction mechanism of clayey rocks and soils and ascribe this non-linear feature to (a) variation of the electrical double layer and (b) the intrinsic clay-and-water conduction pattern. With effective medium theory, we develop an easy-to-use non-linear model that both reflects electrochemical theories and explains the measurement data well. Our model can be used to produce more accurate results for laboratory- and field-scale petrophysical parameter evaluations than the previous models.

58 GEOSCIENCES↗

DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

Barriers to carrier transport in multiple quantum well nitride-based c -plane green light emitting diodes

The presence of alloy disorder in III-nitride materials has been demonstrated to play a significant role in device performance through effects such as carrier localization and carrier transport. Relative to blue light emitting diodes (LEDs), these effects become more severe at green wavelengths. Because of the potential fluctuations that arise due to alloy disorder, full three-dimensional (3D) simulations are necessary to accurately relate materials properties to device performance. We demonstrate experimentally and through simulation that increased quantum well (QW) number in c-plane green LEDs contributes to excess driving voltage, and therefore reduced electrical efficiency. Experimentally, we grew an LED series with the number of QWs varying from one to seven and observed a systematic increase in voltage with the addition of each QW. Trends in LED electrical properties obtained from 3D simulations, which account for the effects of random alloy fluctuations, are in agreement with experimental data. Agreement is achieved without the need for adjusting polarization parameters from their known values. Finally, from these results, we propose that the polarization induced barriers at the GaN/InGaN (lower barrier/QW) interfaces and the sequential filling of QWs both contribute significantly to the excess forward voltage in multiple QW c-plane green LEDs.

42 ENGINEERING↗

DOE OSTI2022

Transient behavior of drift and ionization in atmospheric pressure nitrogen discharge

The fluid models are frequently used to describe a non-thermal plasma such as a streamer discharge. The required electron transport data and rate coefficients for the fluid model are parametrized using the local field approximation (LFA) in first order models and the local-mean-energy approximation (LMEA) in second order models. We performed Monte Carlo simulations in Nitrogen gas with step changes in the E/N (reduced electric field) to study the behavior of the transport properties in the transient phase. During the transient phase of the simulation, we extract the instantaneous electron mean energy, which is different from the steady state mean electron energy, and the corresponding transport parameters and rate coefficients. Our results indicate that the mean electron energy is not a suitable parameter for mobility/drift of electrons due to big difference in momentum relaxation and energy relaxation. Furthermore, the high energy threshold rates such as ionization show a strong correlation to mean electron energy. In second order models where the energy-balance equation is solved, we suggest that it would rather be appropriate to use the local electric field to find electron drift velocity in gases such as Nitrogen and the local mean electron energy to determine the ionization and excitation rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Induced Polarization of Clayey Rocks and Soils: Non‐Linear Complex Conductivity Models

Abstract The past decades have witnessed the increased applications of induced polarization (IP) method in the critical zone studies with ubiquitous clay minerals. Although IP outperforms traditional electrical and electromagnetic methods through its unique ability to measure quadrature conductivity, the nonlinearity that quadrature conductivity behaves with salinities and frequencies greatly tortures IP practitioners, as (a) salinity‐dependency makes the quadrature conductivity a varyingly unstable parameter to quantitatively estimate hydraulic properties and clay content; (b) frequency‐dependent Cole‐Cole and Debye/Warburg decomposition models, although mathematically sound, physically mingle the properties of pore water and clay minerals and are empirical in nature. From basic principles, we demonstrate that quadrature conductivity remains a hybrid property involving both clay and water, and develop relevant models to distinguish them. Our models are validated by theories, experiments, simulations, and comparisons, all of which proclaim considerable advantages over previous models and offer the prospect of quantitative applications.

58 GEOSCIENCES↗

DOE OSTI2021

Liquid Crystal Films as Active Substrates for Nanoparticle Control

Organizing nanoparticles in a controlled way allows us to monitor their optical properties. It is particularly interesting to organize them on top of liquid crystal films to take advantage, in a second step, of the easy actuation of liquid crystals with external parameters such as temperature, electric fields, and so forth. We show that despite their fluidity, nematic and smectic films allow the formation of well-ordered hexagonal domains of gold spherical nanoparticles (AuNPs) at their surface, but we also show that both nematic films and AuNP domains impact each other. Using optical microscopy, atomic force microscopy (AFM), scanning electron microscopy (SEM), and spectrophotometry, we compare nematic, polymer-stabilized nematic, and smectic films with AuNP domains made of NPs of diameter 6 nm. On the liquid crystal films, depressions are revealed below the AuNP domains, whereas the AuNP domains appear well-organized but with a hexagonal period shortened with respect to AuNP monolayers formed on hard substrates. We interpret these features by the anchoring tilt imposed by the AuNP domains on the liquid crystal molecules. The smectic-A layers characteristic of the nematic surface transform into smecticC layers, which induce the formation of depression. Here, the energy penalty associated with the local smectic-A/smectic-C transition induces the shortening of the AuNP domain period in order to decrease the AuNP domain surface. The observed large depth of the polymer-stabilized nematic depressions below AuNP domains may be explained either by an increased size of the polymer-stabilized smectic layers close to the surface or by an increased number of polymer-stabilized smectic liquid crystal smectic layers close to the surface with respect to pure nematic films.

36 MATERIALS SCIENCE↗

DOE OSTI2021

DAP: Cosmic Plastics D33/6120 vs. Sumitomo Bakelite 52-01

As soon as you lay eyes on the two data sheets for these materials, Cosmic D33/6120 and Sumitomo Bakelite 52-01, there are some pretty clear differences in mechanical, thermal, electrical, and physical properties. There are three distinct hypotheses relating to why the plastics are so distinctly different from one another: 1. unique composition; 2. different molding procedure; and 3. separate molding parameters A closer look into each of these hypotheses is necessary in explaining why the Sumitomo Bakelite and Cosmic DAPs are so different from one another.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Deep Learning At Depth: Estimating subsurface parameters from geophysical monitoring data

Geophysical imaging techniques are a non-invasive way to image the subsurface and understand both subsurface solid (rock/soil) and fluid property distributions and their evolution in time. Inversions of the geophysical data, such as Electrical Resistance Tomography (ERT) data, are solved to estimate the subsurface property distributions, such as conductivity, and many inversion techniques smooth out sharp gradients in rock or fluid property distributions. Sharp gradients in subsurface properties tend to be present in situations with complex subsurface structures, which are common in many subsurface applications. We have successfully demonstrated that it is possible to inform, or constrain, inversions with neural networks trained on synthetic data with complex subsurface structures. Initial results suggest this process may be optimizable to yield property distributions that better represent the true property distributions than the same inversion process without the neural network constraint. Future work would optimize the neural network performance for this application and then apply the synthetic-data trained neural network to real data to understand the utility and performance of this technique for real data sets.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Error-Field Penetration Thresholds in Ohmically Heated ITER and SPARC Plasmas

The critical n=1, n=2, and n=3 error-field amplitudes needed to trigger error-field penetration in ITER and SPARC, steady-state, ohmically heated plasmas are calculated using a standard asymptotic matching approach. The calculation incorporates plasma impurities, trapped particles, the bootstrap current, and neoclassical poloidal flow-damping. The energy confinement time is specified by the neo-Alcator scaling law in the low-density linear ohmic confinement (LOC) regime, and by the ITER-89P L-mode scaling law in the high-density saturated ohmic confinement regime (SOC) regime. The response of the plasma in the inner region is calculated using a linearized version of the four-field model. At the normal operating electron number density, diamagnetic levels of rotation are found to be sufficient to protect ITER and SPARC ohmically heated plasmas from m=2/n=1 error-field penetration. On other hand, SPARC, and especially ITER, ohmically heated plasmas may be vulnerable to n>1 error-field penetration. ITER and SPARC ohmically heated plasmas are also slightly more susceptible to error-field penetration when the electron fluid at the rational surface rotates in the ion diamagnetic direction, rather than the electron diamagnetic direction. At electron number densities that are sufficiently low that the plasma lies in the LOC confinement regime, the error-field penetration threshold increases with increasing density. However, as soon as the electron number density becomes large enough that the plasma enters the SOC regime, the increase in the error-field penetration threshold with increasing density levels off.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗