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DOE OSTI2019

Continuous Wave Resonant Photon Stimulated Electron Energy-Gain and Electron Energy-Loss Spectroscopy of Individual Plasmonic Nanoparticles

The unique optical properties of surface plasmon resonances in nanostructured materials have attracted considerable attention, broadly impacting both fundamental research and applied technologies ranging from sensing and optoelectronics to quantum computing. Electron energy-loss spectroscopy (EELS) in the transmission electron microscope has revealed valuable information about the full plasmonic spectrum of these materials with nanoscale spatial resolution. Here, in this study, we report a novel approach for experimentally accessing the photon-stimulated electron energy-gain and stimulated electron energy-loss responses of individual plasmonic nanoparticles via the simultaneous irradiation of a continuous wave laser and continuous current, monochromated electron probe. Stimulated gain and loss probabilities are equivalent and increase linearly in the low-irradiance range of 0.5 × 10 8 to 4 × 10 8 W/m 2 , above which excessive heating reduces the observed probabilities; importantly in our low-irradiance regime, the photon energy must be tuned in resonance with the plasmon energy for the stimulated gain and loss peaks to emerge. Theoretical modeling based on Fermi’s golden rule elucidates how the plasmon resonantly and coherently shuttles energy quanta between the electron probe and the radiation field and vice versa in stimulated electron energy-loss and -gain events. This study opens a fundamentally new approach to explore the quantum physics of excited-state plasmon resonances that does not rely on high-intensity laser pulses or any modification to the EELS detector.

(scanning) transmission electron microscope ((S)TE↗

DOE OSTI2023

Synthesis of Carbohydrates from Methanol Using Electrochemical Partial Oxidation over Palladium with the Integrated Formose Reaction

Electrochemically derived multicarbon products are a golden target for valorization of captured carbon dioxide due to the potential of turning a waste product into useful commodity chemicals with renewable energy sources. As a tantalizing approach toward their synthesis, the formose reaction utilizes catalytic condensation of formaldehyde to generate carbohydrates. Furthermore, while a sustainable approach to artificial carbohydrate production through electrochemical generation of formaldehyde is desirable, to date, it has not been fully realized. Here, we study the electrocatalytic conversion of methanol to formaldehyde on palladium with faradaic efficiency of over 90% at 0.9 V vs Ag/AgCl and with the partial current density of nearly 3 mA cm -2 at 1.6 V vs Ag/AgCl. We observe the concurrent generation of palladium oxides as a consequence of the high overpotentials employed, which may partially explain the higher selectivity toward the partial oxidation product. Moreover, we demonstrate that formaldehyde produced electrochemically from methanol is feasible for formose reactions without the need for further purification, achieving 21-28% carbon conversion to carbohydrates. This process, therefore, represents a potential avenue for the electrochemical generation of formaldehyde and its utilization in generating multicarbon products inaccessible by other electrocatalytic means.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

A Droplet Microfluidic Platform for Automating Genetic Engineering

We present a water-in-oil droplet microfluidic platform for transformation, culture and expression of recombinant proteins in multiple host organisms including bacteria, yeast and fungi. The platform consists of a hybrid digital microfluidic/channel-based droplet chip with integrated temperature control to allow complete automation and integration of plasmid addition, heat-shock transformation, addition of selection medium, culture, and protein expression. The microfluidic format permitted significant reduction in consumption (100-fold) of expensive reagents such as DNA and enzymes compared to the benchtop method. Furthermore, the chip contains a channel to continuously replenish oil to the culture chamber to provide a fresh supply of oxygen to the cells for long-term (~5 days) cell culture. The flow channel also replenished oil lost to evaporation and increased the number of droplets that could be processed and cultured. The platform was validated by transforming several plasmids into Escherichia coli including plasmids containing genes for fluorescent proteins GFP, BFP and RFP; plasmids with selectable markers for ampicillin or kanamycin resistance; and a Golden Gate DNA assembly reaction. We also demonstrate the applicability of this platform for transformation in widely used eukaryotic organisms such as Saccharomyces cerevisiae and Aspergillus Niger. Duration and temperatures of the microfluidic heat-shock procedures were optimized to yield transformation efficiencies comparable to those obtained by benchtop methods with a throughput up to 6 droplets/min. The platform we proposed offers potential for automation of molecular biology experiments significantly reducing cost, time and variability while improving throughput.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels

This work presents a computational study of charge hopping dynamics along a one-dimensional chain with Gaussian site energy disorder and linearly coupled quantum bath. Time dependent square displacements are calculated directly from numerical solutions of Pauli master equations, for five different rate kernels: exact Fermi golden rule (FGR) rate expression, stationary phase interpolation (SPI) approximation, semiclassical (SC) approximation, classical Marcus rate expression, and Miller-Abrahams expression. All results demonstrate diffusive behavior in the steady state limit. The results based on the FGR rate expression show that the charge transport in the quantum bath can be much more sensitive to the disorder than the prediction from the classical Marcus expression. While the SPI approximation captures this general trend reasonably well, the SC approximation tends to be unreliable at both quantitative and qualitative levels and becomes even worse than the classical Marcus expression under certain conditions. Furthermore, these results offer useful guidance in the choice of approximate rate kernels for larger-scale simulations and also demonstrate significant but fragile positive effects of quantum environments on the charge hopping dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

PR-PR: Cross-Platform Laboratory Automation System

To enable protocol standardization, sharing, and efficient implementation across laboratory automation platforms, we have further developed the PR-PR open-source high-level biology-friendly robot programming language as a cross-platform laboratory automation system. Beyond liquid-handling robotics, PR-PR now supports microfluidic and microscopy platforms, as well as protocol translation into human languages, such as English. While the same set of basic PR-PR commands and features are available for each supported platform, the underlying optimization and translation modules vary from platform to platform. Here, we describe these further developments to PR-PR, and demonstrate the experimental implementation and validation of PR-PR protocols for combinatorial modified Golden Gate DNA assembly across liquid-handling robotic, microfluidic, and manual platforms. To further test PR-PR cross-platform performance, we then implement and assess PR-PR protocols for Kunkel DNA mutagenesis and hierarchical Gibson DNA assembly for microfluidic and manual platforms.

Linshiz, G↗

DOE OSTI2025

Realizing string-net condensation: Fibonacci anyon braiding for universal gates and sampling chromatic polynomials

Abstract The remarkable complexity of a topologically ordered many-body quantum system is encoded in the characteristics of its anyons. Quintessential predictions emanating from this complexity employ the Fibonacci string net condensate (Fib SNC) and its anyons: sampling Fib-SNC would estimate chromatic polynomials while exchanging its anyons would implement universal quantum computation. However, physical realizations remained elusive. We introduce a scalable dynamical string net preparation (DSNP) that constructs Fib SNC and its anyons on reconfigurable graphs suitable for near-term superconducting processors. Coupling the DSNP approach with composite error-mitigation on deep circuits, we create, measure, and braids Fibonacci anyons; charge measurements show 94% accuracy, and exchanging the anyons yields the expected golden ratioϕwith 98% average accuracy. We then sample the Fib SNC to estimate chromatic polynomial atϕ + 2 for several graphs. Our results establish the proof of principle for using Fib-SNC and its anyons for fault-tolerant universal quantum computation and aim at a classically hard problem.

Science & Technology - Other Topics↗

DOE OSTI2024

Single-photon superradiance in individual caesium lead halide quantum dots

The brightness of an emitter is ultimately described by Fermi’s golden rule, with a radiative rate proportional to its oscillator strength times the local density of photonic states. As the oscillator strength is an intrinsic material property, the quest for ever brighter emission has relied on the local density of photonic states engineering, using dielectric or plasmonic resonators. By contrast, a much less explored avenue is to boost the oscillator strength, and hence the emission rate, using a collective behaviour termed superradiance. Recently, it was proposed that the latter can be realized using the giant oscillator-strength transitions of a weakly confined exciton in a quantum well when its coherent motion extends over many unit cells. Here we demonstrate single-photon superradiance in perovskite quantum dots with a sub-100 picosecond radiative decay time, almost as short as the reported exciton coherence time. The characteristic dependence of radiative rates on the size, composition and temperature of the quantum dot suggests the formation of giant transition dipoles, as confirmed by effective-mass calculations. The results aid in the development of ultrabright, coherent quantum light sources and attest that quantum effects, for example, single-photon emission, persist in nanoparticles ten times larger than the exciton Bohr radius.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A machine learning decision criterion for reducing scan time for hyperspectral neutron computed tomography systems

We present the first machine learning-based autonomous hyperspectral neutron computed tomography experiment performed at the Spallation Neutron Source. Hyperspectral neutron computed tomography allows the characterization of samples by enabling the reconstruction of crystallographic information and elemental/isotopic composition of objects relevant to materials science. High quality reconstructions using traditional algorithms such as the filtered back projection require a high signal-to-noise ratio across a wide wavelength range combined with a large number of projections. This results in scan times of several days to acquire hundreds of hyperspectral projections, during which end users have minimal feedback. To address these challenges, a golden ratio scanning protocol combined with model-based image reconstruction algorithms have been proposed. This novel approach enables high quality real-time reconstructions from streaming experimental data, thus providing feedback to users, while requiring fewer yet a fixed number of projections compared to the filtered back projection method. In this paper, we propose a novel machine learning criterion that can terminate a streaming neutron tomography scan once sufficient information is obtained based on the current set of measurements. Our decision criterion uses a quality score which combines a reference-free image quality metric computed using a pre-trained deep neural network with a metric that measures differences between consecutive reconstructions. The results show that our method can reduce the measurement time by approximately a factor of five compared to a baseline method based on filtered back projection for the samples we studied while automatically terminating the scans.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects

We investigate the performance of the recently developed kinetically-constrained ring polymer molecular dynamics (KC-RPMD) method for the description of model condensed-phase electron transfer (ET) reactions in which solvent and donor–acceptor dynamics play an important role. Comparison of KC-RPMD with results from Golden-Rule rate theories and numerically exact quantum dynamics calculations demonstrates that KC-RPMD accurately captures the combination of electronic- and nuclear-dynamical effects throughout the Marcus (intermediate solvent friction) and Zusman (large solvent friction) regimes of ET. It is also demonstrated that KC-RPMD accurately describes systems in which the magnitude of the diabatic coupling depends on the position of a dynamical donor–acceptor mode. In addition to these successes, however, we present an unsurprising failure of KC-RPMD to capture the enhancement of the ET rate in the low solvent friction regime associated with nuclear coherence effects. In this analysis, we re-visit several aspects of the original KC-RPMD formulation, including the form of the kinetic constraint and the choice of the mass of the auxiliary electronic variable. In particular, we introduce a Langevin bath for the auxiliary electronic variable to correct for its unphysically low coupling with the nuclear degrees of freedom. This work demonstrates that the KC-RPMD method is well suited for the direct simulation of non-adiabatic donor–acceptor chemistries associated with many complex systems, including those for which solvent dynamics plays an important role in the reaction mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics

Recent time-resolved transient absorption studies demonstrated that the rate of photoinduced interfacial charge transfer (CT) from Zn-phthalocyanine (ZnPc) to single-layer graphene (SLG) is faster than to double-layer graphene (DLG), in contrast to the expectation from Fermi's golden rule. We present the first time-domain non-adiabatic molecular dynamics (NA-MD) study of the electron injection process from photoexcited ZnPc molecules into SLG and DLG substrates. Our calculations suggest that CT occurs faster in the ZnPc/SLG system than in the ZnPc/DLG system, with 580 fs and 810 fs being the fastest components of the observed CT timescales, respectively. The computed timescales are in close agreement with those reported in the experiment. The computed CT timescales are determined largely by the magnitudes of the non-adiabatic couplings (NAC), which we find to be 4 meV and 2 meV, for the ZnPc/SLG and ZnPc/DLG systems, respectively. The transitions are driven mainly by the ZnPc out-of-plane bending mode at 1100 cm -1 and an overtone of fundamental modes in graphene at 2450 cm -1 . We find that dephasing occurs on the timescale of 20 fs and is similar in both systems, so decoherence does not notably change the qualitative trends in the CT timescales. We highlight the importance of proper energy level alignment for capturing the qualitative trends in the CT dynamics observed in experiment. In addition, we illustrate several methodological points that are important for accurately modeling nonadiabatic dynamics in the ZnPc/FLG systems, such as the choice of surface hopping methodology, the use of phase corrections, NAC scaling, and the inclusion of Hubbard terms in the density functional and molecular dynamics calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Irradiance and temperature considerations in the design and deployment of high annual energy yield perovskite/CIGS tandems

The annual energy yields for metal halide perovskite/copper indium gallium diselenide (CIGS) tandem photovoltaics have been calculated for 16 different bandgap combinations, using both 2 terminal and 4 terminal device designs, with fixed-tilt mounting as well as 1- and 2-axis tracking. Measured complex index of refraction data were used for the materials comprising the devices, and hourly irradiance data were extracted from Version 3 of the National Solar Radiation Database. Simulations were performed for Toledo OH, Golden CO, Phoenix AZ, and New Orleans LA, and the effect of local temperature variation was also considered. The combination of irradiance and temperature variations throughout the year cause different devices to be optimal at different times of the year. Interestingly, devices constructed to maximize AM1.5 photoconversion efficiency do not necessarily maximize the annual energy yield. A detailed analysis of the monthly energy yields at the different locations reveals the interplay between the changing light and temperature conditions. Over the course of the year these effects average to some degree so that annual energy yields that are close to the maximum possible value can be achieved by several different tandem device designs. The conclusions are valid for devices made with relatively thin perovskite layers, such as those used in champion efficiency devices. When the perovskite layers are thicker, however, the device is less tolerant to variation. Our results show that close matching of bandgap pairs is not essential for the fabrication of high-performance tandems. These findings should allow manufacturing efforts to proceed without the need for precise compositional control during formation of the absorber layers.

14 SOLAR ENERGY↗

DOE OSTI2021

Principle in developing novel fluorinated sulfone electrolyte for high voltage lithium-ion batteries

A new class of fluorinated sulfones, β-fluorinated sulfones, were designed and synthesized as electrolyte solvents for high voltage lithium-ion batteries. While the oxidation potential of β-fluorinated sulfones is slightly lower than that of α-fluorinated sulfones, it is still significantly higher than the oxidation potential of regular sulfones, which already possess fairly high anodic stability. However, β-fluorinated sulfones exhibit a significant decrease in reduction potential compared to α-fluorinated sulfones, rendering them more stable towards graphite anodes. Moreover, the reduced lithium solvating power of β-fluorinated sulfones compared to regular sulfones mitigates the transition metal dissolution of cathodes. Taken together, these middle ground properties of β-fluorinated sulfone-based electrolytes enable the very stable long-term cycling of graphite||LiNi 0.6 Co 0.2 Mn 0.2 O 2 full cells. Finally, the outstanding performance of β-fluorinated sulfones designed by applying the “golden middle way” paves a new path for the development of an effective electrolyte system.

25 ENERGY STORAGE↗

DOE OSTI2017

Trans-oceanic Remote Power Hardware-in-the-Loop: Multi-site Hardware, Integrated Controller, and Electric Network Co-simulation

Electric system operators are increasingly concerned with the potential system-wide impacts of the large-scale integration of distributed energy resources (DERs) including voltage control, protection coordination, and equipment wear. This prompts a need for new simulation techniques that can simultaneously capture all the components of these large integrated smart grid systems. This paper describes a novel platform that combines three emerging research areas: power systems co-simulation, power hardware in the loop (PHIL) simulation, and lab-lab links. The platform is distributed, real-time capable, allows for easy internet-based connection from geographically-dispersed participants, and is software platform agnostic. We demonstrate its utility by studying real-time PHIL co-simulation of coordinated solar PV firming control of two inverters connected in multiple electric distribution network models, prototypical of U.S. and Australian systems. Here, the novel trans-pacific closed-loop system simulation was conducted in real-time using a power network simulator and physical PV/battery inverter at power at the National Renewable Energy Laboratory in Golden, CO, USA and a physical PV inverter at power at the Commonwealth Scientific and Industrial Research Organisation's Energy Centre in Newcastle, NSW, Australia. This capability enables smart grid researchers throughout the world to leverage their unique simulation capabilities for multi-site collaborations that can effectively simulate and validate emerging smart grid technology solutions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

Di-hadron SIDIS measurements at CLAS

Semi-inclusive deep-inelastic scattering (SIDIS) is an essential tool to probe nucleon internal structure. Through single hadron SIDIS processes, indeed, it is possible to access the TMDs, containing information on both the longitudinal and transverse motion of the partons. In recent years, moreover, an increasing attention has been devoted to dihadron SIDIS. It constitutes the golden channel to access the higher-twist collinear Parton Distribution Functions e(x) and h{sub L}(x), so far only marginally known, whose extraction will complete the collinear description of the nucleon at the twist-3 level. The CLAS detector in the Hall-B at JLab, thanks to its large acceptance, is particularly suited for such measurements. Analyses aiming at the extraction of dihadron SIDIS Beam and Target-Spin Asymmetries are presently in progress. In these proceedings, preliminary results for the Beam-Spin Asymmetry are reported, together with a summary of the dihadron SIDIS experimental program at JLab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Composition, nanostructure, and optical properties of silver and silver-copper lusters

Lusters are composite thin layers of coinage metal nanoparticles in glass displaying peculiar optical properties and obtained by a process involving ionic exchange, diffusion, and crystallization. In particular, the origin of the high reflectance (golden-shine) shown by those layers has been subject of some discussion. It has been attributed to either the presence of larger particles, thinner multiple layers or higher volume fraction of nanoparticles. The object of this paper is to clarify this for which a set of laboratory designed lusters are analysed by Rutherford backscattering spectroscopy, transmission electron microscopy, x-ray diffraction, and ultraviolet-visible spectroscopy. Model calculations and numerical simulations using the finite difference time domain method were also performed to evaluate the optical properties. Finally, the correlation between synthesis conditions, nanostructure, and optical properties is obtained for these materials.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Critical scaling dimension of D-module representations of N=4,7,8 superconformal algebras and constraints on superconformal mechanics

At critical values of the scaling dimension {lambda}, supermultiplets of the global N-extended one-dimensional supersymmetry algebra induce D-module representations of finite superconformal algebras (the latters being identified in terms of the global supermultiplet and its critical scaling dimension). For N=4,8 and global supermultiplets (k,N,N-k), the exceptional superalgebras D(2, 1;{alpha}) are recovered for N=4, with a relation between {alpha} and the scaling dimension given by {alpha}= (2 -k){lambda}. For N=8 and k{ne} 4 all four N=8 finite superconformal algebras are recovered, at the critical values {lambda}{sub k}=(1/k-4), with the following identifications: D(4, 1) for k= 0, 8, F(4) for k= 1, 7, A(3, 1) for k= 2, 6 and D(2, 2) for k= 3, 5. The N=7 global supermultiplet (1, 7, 7, 1) induces, at {lambda}=-(1/4), a D-module representation of the exceptional superalgebra G(3). D-module representations are applicable to the construction of superconformal mechanics in a Lagrangian setting. The isomorphism of the D(2, 1;{alpha}) algebras under an S{sub 3} group action on {alpha}, coupled with the relation between {alpha} and the scaling dimension {lambda}, induces non-trivial constraints on the admissible models of N=4 superconformal mechanics. The existence of new superconformal models is pointed out. For example, coupled (1, 4, 3) and (3, 4, 1) supermultiplets generate an N=4 superconformal mechanics if {lambda} is related to the golden ratio. The relation between classical versus quantum D-module representations is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Role of collisional broadening in Monte Carlo simulations of terahertz quantum cascade lasers

Using a generalized version of Fermi's golden rule, collisional broadening is self-consistently implemented into ensemble Monte Carlo carrier transport simulations, and its effect on the transport and optical properties of terahertz quantum cascade lasers is investigated. The inclusion of broadening yields improved agreement with the experiment, without a significant increase of the numerical load. Specifically, this effect is crucial for a correct modeling at low biases. In the lasing regime, broadening can lead to significantly reduced optical gain and output power, affecting the obtained current-voltage characteristics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Roles of core-shell and {delta}-ray kinetics in layered BN {alpha}-voltaic efficiency

{alpha}-voltaics harvest electron-hole pairs created as energetic {alpha} particles collide with and ionize electrons in a semiconductor, creating {delta}-rays. After ionization, charged pair production continues through {delta}-ray impact ionization events and the Auger relaxation of core-shell holes created through K-shell ionization events. Secondary ionization events are quantified using the TPP-2M model, the fraction of K-shell ionization events is determined using the energy-loss Coulomb-repulsion perturbed-stationary-state relativistic theory, and the relaxation of the resulting holes is treated with a fully ab initio approach using multiple Fermi golden rule calculations for ranges of carrier concentrations and temperatures. The limiting rate is 15 ns{sup -1} for small carrier concentrations and high temperatures, as compared to the radiative core-shell relaxation rate estimated here at 20 ns{sup -1}, indicating that Auger modes contribute significantly. Moreover, the K-shell ionization events are shown to dominate for low energy {alpha} particles and vanish for high energy ones. Thus, the efficiency loss due to energy dissipation in the fuel layer is mitigated, which is demonstrated by the analysis of a layered fuel-voltaic device with an efficiency from 20% to 14% for fuel layers between 5 and 10 {mu}m thick. The design of a {alpha}-voltaic integrated with a thermoelectric generator is suggested for improved efficiency and the system-level mitigation of radiation damage and geometric inefficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗