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DOE OSTI2016

Inward open characterization of EmrD transporter with molecular dynamics simulation

EmrD is a member of the multidrug resistance exporter family. Up to now, little is known about the structural dynamics that underline the function of the EmrD protein in inward-facing open state and how the EmrD transits from an occluded state to an inward open state. For the first time the article applied the AT simulation to investigate the membrane transporter protein EmrD, and described the dynamic features of the whole protein, the domain, the helices, and the amino acid residues during an inward-open process from its occluded state. The gradual inward-open process is different from the current model of rigid-body domain motion in alternating-access mechanism. Simulation results show that the EmrD inward-open conformational fluctuation propagates from a C-terminal domain to an N-terminal domain via the linker region during the transition from its occluded state. The conformational fluctuation of the C-terminal domain is larger than that of the N-terminal domain. In addition, it is observed that the helices exposed to the surrounding membrane show a higher level of flexibility than the other regions, and the protonated E227 plays a key role in the transition from the occluded to the open state. -- Highlights: •This study described the dynamic features of the whole EmrD protein, during an inward-open process from its occluded state. •The EmrD inward-open conformational fluctuation propagates from a C-terminal domain to an N-terminal domain via the linker region during the transition from its occluded state. •The conformational fluctuation of the C-terminal domain is larger than that of the N-terminal domain. •The protonated E227 plays a key role in the transition from the occluded to the open state.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

A robust and efficient finite volume method for compressible inviscid and viscous two-phase flows [A robust and efficient finite volume method for compressible viscous two-phase flows]

A robust and efficient density-based finite volume method is developed for solving the six-equation single pressure system of two-phase flows at all speeds on hybrid unstructured grids. Unlike conventional approaches where an expensive exact Riemann solver is normally required for computing numerical fluxes at the two-phase interfaces in addition to AUSM-type fluxes for single-phase interfaces in order to maintain stability and robustness in cases involving interactions of strong pressure and void-fraction discontinuities, a volume-fraction coupling term for the AUSM + -up fluxes is introduced in this work to impart the required robustness without the need of the exact Riemann solver. The resulting method is significantly less expensive in regions where otherwise the Riemann solver would be invoked. A transformation from conservative variables to primitive variables is presented and the primitive variables are then solved in the implicit method in order for the current finite volume method to be able to solve, effectively and efficiently, low Mach number flows in traditional multiphase applications, which otherwise is a great challenge for the standard density-based algorithms. Here, a number of benchmark test cases are presented to assess the performance and robustness of the developed finite volume method for both inviscid and viscous two-phase flow problems. The numerical results indicate that the current density-based method provides an attractive and viable alternative to its pressure-based counterpart for compressible two-phase flows at all speeds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

A computationally efficient moment-preserving Monte Carlo electron transport method with implementation in Geant4

This paper presents the theoretical development and numerical demonstration of a moment-preserving Monte Carlo electron transport method. Foremost, a full implementation of the moment-preserving (MP) method within the Geant4 particle simulation toolkit is demonstrated. Beyond implementation details, it is shown that the MP method is a viable alternative to the condensed history (CH) method for inclusion in current and future generation transport codes through demonstration of the key features of the method including: systematically controllable accuracy, computational efficiency, mathematical robustness, and versatility. A wide variety of results common to electron transport are presented illustrating the key features of the MP method. In particular, it is possible to achieve accuracy that is statistically indistinguishable from analog Monte Carlo, while remaining up to three orders of magnitude more efficient than analog Monte Carlo simulations. Lastly, it is shown that the MP method can be generalized to any applicable analog scattering DCS model by extending previous work on the MP method beyond analytical DCSs to the partial-wave (PW) elastic tabulated DCS data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Design and Characterization of Metal Nanoparticle Infiltrated Mesoporous Metal–Organic Frameworks

The infiltration of palladium and platinum nanoparticles (NPs) into the mesoporous metal–organic framework (MOF) CYCU-3 through chemical vapor infiltration (CVI) and incipient wetness infiltration (IWI) processes was systematically explored as a means to design novel NP@MOF composite materials for potential hydrogen storage applications. We employed a traditional CVI process and a new "green" IWI process using methanol for precursor infiltration and reduction under mild conditions. Transmission electron microscopy-based direct imaging techniques combined with synchrotron-based powder diffraction (SPD), energy-dispersive X-ray spectroscopy, and physisorption analysis reveal that the resulting NP@MOF composites combine key NP and MOF properties. Room temperature hydrogen adsorption capacities of 0.95 and 0.20 mmol/g at 1 bar and 2.9 and 1.8 mmol/g at 100 bar are found for CVI and IWI samples, respectively. Additionally, hydrogen spillover and/or physisorption are proposed as the dominating adsorption mechanisms depending on the NP infiltration method. Mechanistic insights were obtained through the crystallographic means using SPD-based difference envelope density analysis, providing previously underexplored details on NP@MOF preparations. Consequently, important host–guest correlations influencing the global hydrogen adsorption properties are discussed, and they demonstrate that employing MOFs as platforms for NPs is an alternative approach to the development of versatile materials for improving current hydrogen storage technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry

Here, a series of approximations to CCSD contributions in computational model chemistries is presented in the context of kcal mol –1 , kJ mol –1 , and 20 cm –1 theoretical predictions of total atomization energies, benchmarked within the HEAT+CH 4 test suite. A specific set of circumstances where MP2, without empirical scaling, may be used as an effective intermediate in the first two of these accuracy ranges was determined. However, SDQ-MP4, a method long used in pursuit of kcal mol –1 accuracy but relatively unstudied in the subchemical accuracy community, offers significant improvement over the quality of MP2 as a basis-set intermediate at significantly reduced cost compared to CCSD. Given this, we argue for SDQ-MP4 as the de facto CCSD basis-set intermediate in sub-chemical accuracy calculations when CCSD in a desired basis set becomes unaffordable. We additionally report on a “CBS-like” scheme, where MP2 and SDQ-MP4 are used in conjunction to create a “cheap” three-part approximation of large CCSD basis set limits. The data for the CCSD approximation schemes are organized in such a way that model chemistry developers can locate an analog of their current approach for the CCSD basis set limit and explore alternative intermediates that either decrease computational cost or increase computational accuracy. We also show, for a handful of molecules, that SDQ-MP4 shows promise as an effective basis-set intermediate for harmonic and fundamental frequency computations, allowing for zero-point corrections of nearly CCSD(T)/ANO1 quality using simple composite methods that only require CCSD(T)/ANO0.

Thorpe, James H. [Argonne National Laboratory (ANL↗

DOE OSTI2020

Spin–orbit torque switching of a ferromagnet with picosecond electrical pulses

The development of approaches that can efficiently control the magnetization of magnetic materials is central to the creation of fast and low-power spintronic devices. Spin transfer torque can be used to electrically manipulate magnetic order in devices, but is typically limited to nanosecond timescales. Alternatively, spin–orbit torque can be employed, and switching with current pulses down to ~200 ps has been demonstrated. However, the upper limit to magnetization switching speed remains unestablished. Here, we show that photoconductive switches can be used to apply 6-ps-wide electrical pulses and deterministically switch the out-of-plane magnetization of a common thin cobalt film via spin–orbit torque. We probe the ultrafast magnetization dynamics due to spin–orbit torques with sub-picosecond resolution using the time-resolved magneto-optical Kerr effect (MOKE). We also estimate that the magnetization switching consumes less than 50 pJ in micrometre-sized devices.

42 ENGINEERING↗

DOE OSTI2016

Structure–property reduced order model for viscosity prediction in single-component CO 2 -binding organic liquids

CO2 capture from power generation with aqueous solvents remains energy intensive due to the high water content of the current technology, or the high viscosity of non-aqueous alternatives. Quantitative reduced models, connecting molecular structure to bulk properties, are key for developing structure-property relationships that enable molecular design. In this work, we describe such a model that quantitatively predicts viscosities of CO2 binding organic liquids (CO2BOLs) based solely on molecular structure and the amount of bound CO2. The functional form of the model correlates the viscosity with the CO2 loading and an electrostatic term describing the charge distribution between the CO2-bearing functional group and the proton-receiving amine. Molecular simulations identify the proton shuttle between these groups within the same molecule to be the critical indicator of low viscosity. The model, developed to allow for quick screening of solvent libraries, paves the way towards the rational design of low viscosity non-aqueous solvent systems for post-combustion CO2 capture. Following these theoretical recommendations, synthetic efforts of promising candidates and viscosity measurement provide experimental validation and verification.

Cantu, David C.↗

DOE OSTI2015

Nonstationary oscillations in gyrotrons revisited

Development of gyrotrons requires careful understanding of different regimes of gyrotron oscillations. It is known that in the planes of the generalized gyrotron variables: cyclotron resonance mismatch and dimensionless current or cyclotron resonance mismatch and dimensionless interaction length complicated alternating sequences of regions of stationary, periodic, automodulation, and chaotic oscillations exist. In the past, these regions were investigated on the supposition that the transit time of electrons through the interaction space is much shorter than the cavity decay time. This assumption is valid for short and/or high diffraction quality resonators. However, in the case of long and/or low diffraction quality resonators, which are often utilized, this assumption is no longer valid. In such a case, a different mathematical formalism has to be used for studying nonstationary oscillations. One example of such a formalism is described in the present paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

A novel chlorophyll protein complex in the repair cycle of photosystem II

In oxygenic photosynthetic organisms, photosystem II (PSII) is a unique membrane protein complex that catalyzes light-driven oxidation of water. PSII undergoes frequent damage due to its demanding photochemistry. It must undergo a repair and reassembly process following photodamage, many facets of which remain unknown. We have discovered a PSII subcomplex that lacks 5 key PSII core reaction center polypeptides: D1, D2, PsbE, PsbF, and PsbI. This pigment–protein complex does contain the PSII core antenna proteins CP47 and CP43, as well as most of their associated low molecular mass subunits, and the assembly factor Psb27. Immunoblotting, mass spectrometry, and ultrafast spectroscopic results support the absence of a functional reaction center in this complex, which we call the “no reaction center” complex (NRC). Analytical ultracentrifugation and clear native PAGE analysis show that NRC is a stable pigment–protein complex and not a mixture of free CP47 and CP43 proteins. NRC appears in higher abundance in cells exposed to high light and impaired protein synthesis, and genetic deletion of PsbO on the PSII luminal side results in an increased NRC population, indicative that NRC forms in response to photodamage as part of the PSII repair process. Our finding challenges the current model of the PSII repair cycle and implies an alternative PSII repair strategy. Formation of this complex may maximize PSII repair economy by preserving intact PSII core antennas in a single complex available for PSII reassembly, minimizing the risk of randomly diluting multiple recycling components in the thylakoid membrane following a photodamage event.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Neutrino topology reconstruction at DUNE and applications to searches for dark matter annihilation in the Sun

We consider a new technique for neutrino energy and topology reconstruction at DUNE. In particular, we show that when the direction of the incoming neutrino is known, one can use the measured directions of the outgoing leptonic and hadronic particles to reconstruct poorly-measured quantities, such as the hadronic cascade energy. We show that this alternative technique yields an energy resolution which is comparable to current reconstruction methods which sum measured energies. As a proof of concept we apply this new reconstruction method to a search for dark matter annihilation in the Sun. We show that the use of directional information from both the leptonic and hadronic interaction products allows one to effectively reject backgrounds and isolate the signal, giving competitive sensitivities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Assessing the difficulty of capturing the distribution function of neutrinos in neutron star merger simulations

The collision of two neutron stars is a rich source of information about nuclear physics. In particular, the kilonova signal following a merger can help us elucidate the role of neutron stars in nucleosynthesis, and informs us about the properties of matter above nuclear saturation. Approximate modeling of neutrinos remains an important limitation to our ability to make predictions for these observables. Part of the problem is the fermionic nature of neutrinos. By the exclusion principle, the expected value 𝑓 𝜈 for the number of neutrinos in a quantum state is at most 1. Any process producing neutrinos is suppressed by a blocking factor (1 −𝑓 𝜈 ). Recent simulations focused on neutrino physics mostly use a gray two-moment scheme to evolve neutrinos. This evolves integrals of 𝑓 𝜈 over momentum space, preventing direct calculations of blocking factors. Monte Carlo methods may be an attractive alternative, providing access to the full distribution of neutrinos. Their current implementation is, however, inadequate to estimate 𝑓 𝜈 : in our most recent simulations, a single Monte Carlo packet causes, in the worst cases, estimates of 𝑓 𝜈 to jump from 𝑓 𝜈 =0 to 𝑓 𝜈 ∼10 5 . While this is concerning, this brazen violation of the fermionic nature of neutrinos has been largely inconsequential, as the interactions used in simulations avoid direct calculations of 𝑓 𝜈 . We are, however, reaching a level of modeling at which this problem can no longer be ignored. Here, we discuss the relatively simple origin of this issue. We then show that very rough estimates of 𝑓 𝜈 can in theory be obtained in merger simulations, but that they will require a combination of unintuitive weighting schemes for Monte Carlo packets and smoothing of the neutrino distribution at coarser resolution than what the merger simulation uses.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Used fuel management system architecture and interface analyses

between at-reactor used fuel management, consolidated storage facilities, and disposal facilities, along with the development of supporting logistics simulation tools, have been initiated to provide the U.S. Department of Energy (DOE) and other stakeholders with information regarding the various alternatives for managing used nuclear fuel (UNF) generated by the current fleet of light water reactors operating in the United States. An important UNF management system interface consideration is the need for ultimate disposal of UNF assemblies contained in waste packages that are sized to be compatible with different geologic media. Thermal analyses indicate that waste package sizes for the geologic media under consideration by the Used Fuel Disposition Campaign may be significantly smaller than the canisters being used for on-site dry storage by the nuclear utilities. Therefore, at some point along the UNF disposition pathway, there could be a need to repackage fuel assemblies already loaded and being loaded into the dry storage canisters currently in use. The implications of where and when the packaging or repackaging of commercial UNF will occur are key questions being addressed in this evaluation. The analysis demonstrated that thermal considerations will have a major impact on the operation of the system and that acceptance priority, rates, and facility start dates have significant system implications. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

SU-E-T-410: Fringe Stability and Phase Shift Measurements in a Michelson Interferometer for Optical Calorimetry

Purpose: To identify the variables limiting the resolution of a Michelson interferometer used to measure phase shifts (PS) in water as part of a radiometric calorimeter. Methods: We investigated the output stability of a He-Ne laser and a laser diode. The short and long term stability of the fringe pattern in a Michelson interferometer was tested with different types of lasers, thermal insulation arrangements, damping systems and optical mounts to optimize system performance. PS were induced by electrically heating water in a 1 cm quartz cuvette located in one of the interferometer arms. The PS was calculated from fringe intensity changes and compared to a calculated PS using thermocouple-measured temperature changes in the water. Results: The intensity of the laser diode is more stable, but the gas laser’s profile is more suitable for fringe analysis and has better temporal coherence. The laser requires a warm-up time of 4 hours before its output is stabilized (SNR>95). The fringe’s stability strongly depends on the thermal insulation. When the interferometer is exposed to ambient temperature swings of 0.7 K, it is not possible to stabilize the fringe pattern. Enclosing the system in a 2.5 cm-thick Styrofoam box improves the SNR, but further insulation will be needed to increase the SNR above 50. High frequency noise is significantly reduced by damping the system.Inducing a temperature rise in water, starting at 299 K, the average temperature increase for a 2π PS is 0.29 ± 0.02 K and the proportionality constant is -21.1 ± 0.8 radians/K. This is 5.8% lower than the calculated value using the thermocouple. Conclusion: Interferometric PS measurements of temperature may provide an alternative to thermistors for water calorimetry. The resolution of the current prototype is limited by ambient temperature stability. Calculated and measured thermally-induced PS in water agreed to within 5.8%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Inspection of plate weldments through an interposed layer of viscoelastic material using an elastic-electromagnetic scanning method

In this study, an elastic-microwave based non-destructive evaluation method is presented to inspect for cracks in weldments and thinning of coated steel plates. The approach uses a microwave interferometer operating at 94 GHz to record the total surface displacement of a coated steel plated as it is driven by an incident elastic field. These spatiotemporal data coupled with wavefield processing algorithms provide powerful detection and localization capabilities. From these wavefield data sets, a plate thickness mapping capability has been demonstrated that can detect thickness changes on the order of 0.79 mm (1/32 in.). It is also shown that a topological energy analysis of the wavefield data can detect and locate small flaws on the order of 5–10 mm (0.19–0.40 in.) in the welded joint. Note, all of these results are obtained through a 50.8 mm (2 in.) thick viscoelastic coating without disturbing the coating or the coating bond. At present the algorithm cannot resolve individual flaws within a grid space, just their cumulative effect. Even with the current limitations, this detection approach appears to be a promising alternative to traditional phased array imaging methods where the coating layer must be removed prior to inspection.

42 ENGINEERING↗

DOE OSTI2014

Surface polishing of niobium for superconducting radio frequency (SRF) cavity applications

Niobium cavities are important components in modern particle accelerators based on superconducting radio frequency (SRF) technology. The interior of SRF cavities are cleaned and polished in order to produce high accelerating field and low power dissipation on the cavity wall. Current polishing methods, buffered chemical polishing (BCP) and electro-polishing (EP), have their advantages and limitations. We seek to improve current methods and explore laser polishing (LP) as a greener alternative of chemical methods. The topography and removal rate of BCP at different conditions (duration, temperature, sample orientation, flow rate) was studied with optical microscopy, scanning electron microscopy (SEM), and electron backscatter diffraction (EBSD). Differential etching on different crystal orientations is the main contributor to fine grain niobium BCP topography, with gas evolution playing a secondary role. The surface of single crystal and bi-crystal niobium is smooth even after heavy BCP. The topography of fine grain niobium depends on total removal. The removal rate increases with temperature and surface acid flow rate within the rage of 0~20 °C, with chemical reaction being the possible dominate rate control mechanism. Surface flow helps to regulate temperature and avoid gas accumulation on the surface. The effect of surface flow rate on niobium EP was studied with optical microscopy, atomic force microscopy (AFM), and power spectral density (PSD) analysis. Within the range of 0~3.7 cm/s, no significant difference was found on the removal rate and the macro roughness. Possible improvement on the micro roughness with increased surface flow rate was observed. The effect of fluence and pulse accumulation on niobium topography during LP was studied with optical microscopy, SEM, AFM, and PSD analysis. Polishing on micro scale was achieved within fluence range of 0.57~0.90 J/cm2, with pulse accumulation adjusted accordingly. Larger area treatment was proved possible by overlapping laser tracks at proper ratio. Comparison of topography and PSD indicates that LP smooths the surface in a way similar to EP. The optimized LP parameters were applied to different types of niobium surfaces representing different stages in cavity fabrication. LP reduces the sharpness on rough surfaces effectively, while doing no harm to smooth surfaces. Secondary ion mass spectrometer (SIMS) analysis showed that LP reduces the oxide layer slightly and no contamination occurred from LP. EBSD showed no significant change on crystal structure after LP.

Zhao, Liang↗

DOE OSTI2017

Assessment of a Hybrid Retrofit Gas Water Heater

This project completed a modeling evaluation of a hybrid gas water heater that combines a reduced capacity tankless unit with a downsized storage tank. This product would meet a significant market need by providing a higher efficiency gas water heater solution for retrofit applications while maintaining compatibility with the 1/2 inch gas lines and standard B vents found in most homes. The TRNSYS simulation tool was used to model a base case 0.60 EF atmospheric gas storage water, a 0.82 EF non-condensing gas tankless water heater, an existing (high capacity) hybrid unit on the market, and an alternative hybrid unit with lower storage volume and reduced gas input requirements. Simulations were completed under a 'peak day' sizing scenario with 183 gpd hot water loads in a Minnesota winter climate case. Full-year simulations were then completed in three climates (ranging from Phoenix to Minneapolis) for three hot water load scenarios (36, 57, and 96 gpd). Model projections indicate that the alternative hybrid offers an average 4.5% efficiency improvement relative to the 0.60 EF gas storage unit across all scenarios modeled. The alternative hybrid water heater evaluated does show promise, but the current low cost of natural gas across much of the country and the relatively small incremental efficiency improvement poses challenges in initially building a market demand for the product.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Assessment of a Hybrid Retrofit Gas Water Heater

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

The CBETA Fractional Arc Test

As part of this development effort, the Cornell-BNL Energy recovery linac Test Accelerator (CBETA) [3], a 4-pass, 150 MeV energy recovery linac (ERL), utilizing a Non-scaling Fixed Field Alternating-gradient (NS-FFA) permanent magnet return loop, is currently under design and construction at Cornell University through the joint collaboration of Brookhaven National Lab (BNL) and the Cornell Laboratory for Accelerator based Sciences and Education (CLASSE). Building on the significant advancements in high-brightness photoelectron sources and SRF technology at Cornell, as well as the FFA magnet and lattice design expertise from BNL, CBETA will establish the operation of a multi-turn SRF based ERL utilizing a compact FFA return loop with large energy acceptance (a factor of roughly 3.6 in energy), and thus demonstrate one possible cost-reduction technology under consideration for the eRHIC design. Moreover, successful completion of the CBETA project requires the study and measurement of many critical phenomena relevant to designing the EIC: the Beam-Breakup (BBU) instability, halo-development and collimation, growth in energy spread from Coherent Synchrotron Radiation (CSR), and CSR micro bunching, and thus should provide valuable insight to the EIC and ERL communities. In order to demonstrate the viability of the CBETA design, the Fractional Arc Test (FAT) was added to the CBETA commissioning sequence.

43 PARTICLE ACCELERATORS↗