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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Recent advancements in atomic many-body methods for high-precision studies of isotope shifts

The development of atomic many-body methods, capable of incorporating electron correlation effects accurately, is required for isotope shift (IS) studies. In combination with precise measurements, such calculations help to extract nuclear charge radii differences, and to probe for signatures of physics beyond the Standard Model of particle physics. Here, we review here a few recently-developed methods in the relativistic many-body perturbation theory (RMBPT) and relativistic coupled-cluster (RCC) theory frameworks for calculations of IS factors in the highly charged ions (HCIs), and neutral or singly-charged ions, respectively. The results are presented for a wide range of atomic systems in order to demonstrate the interplay between quantum electrodynamics (QED) and electron correlation effects. In view of this, we start our discussions with the RMBPT calculations for a few HCIs by rigorously treating QED effects; then we outline methods to calculate IS factors in the one-valence atomic systems using two formulations of the RCC approach. Then we present calculations for two valence atomic systems, by employing the Fock-space RCC methods. For completeness, we briefly discuss theoretical input required for the upcoming experiments, their possibilities to probe nuclear properties and implications to fundamental physics studies.

QED effects↗
DOE OSTI2025

Multistate Geometry of Shift Current and Polarization

The quantum metric and Berry curvature capture essential properties of nontrivial Bloch states and underpin many fascinating phenomena. However, it becomes increasingly evident that a more comprehensive understanding of quantum state geometry is necessary to explain properties involving Bloch states of multiple bands, such as optical transitions. To this end, we employ quantum state projectors to develop an explicitly gauge-invariant formalism and demonstrate its power with applications to nonlinear optics and the theory of electronic polarization. We provide a simple expression for the shift current that resolves its precise relation to the moments of electronic polarization, clarifies the treatment of band degeneracies, and reveals its decomposition into the sum of the skewness of the occupied states and intrinsically multistate geometry. The projector approach is applied to calculate nonlinear optical properties of transition metal dichalcogenides (TMDs) layers, using previously calculated minimal tight-binding models, and demonstrated analytically on a three-band generalization of the Rice-Mele chain to elucidate the different contributions. We close with comments on further applications of the projector operator approach to multistate geometry.

electric polarization↗
DOE OSTI2020

Transmission of Images With Ultrasonic Elastic Shear Waves on a Metallic Pipe Using Amplitude Shift Keying Protocol

Transmission of information using ultrasonic elastic waves on existing metallic pipes provides an alternative communication option across physical barriers in a highly partitioned industrial complex, such as a nuclear facility. This work investigates the feasibility of the transmission of digital images over metallic pipes. Ultrasonic communication systems for transmission of images on a nuclear-grade stainless steel pipe were assembled for bench-scale demonstration. Information carriers in this system are refracted shear waves transmitted and received with piezoelectric transducers (PZTs) operating at 2-MHz nominal frequency. The refraction and propagation of ultrasonic shear waves were modeled with COMSOL software. An amplitude shift keying (ASK) communication protocol for image transmission was developed and implemented in the GNURadio software-defined radio (SDR) environment. Digital information was converted to analog ultrasonic signals using Red Pitaya electronic boards. The performance of the ASK protocol is evaluated at the output of every block in the GNURadio program by monitoring the transmission of select characters. Using the ASK communication protocol, the transmission of the 32-KB image was demonstrated at 2-Kbps bitrate across 6-ft-long stainless steel pipe. Finally, preliminary evaluation of ultrasonic communication on the piping of a nuclear facility, such as signal transmission on bent pipes, was performed with COMSOL computer simulations.

42 ENGINEERING↗
DOE OSTI2020

Feasibility of Process Intensification of Water-Gas Shift Reaction Using a Microreactor with Integrated Cooling

Hydrogen is an increasingly attractive low-carbon energy carrier for a variety of stationary and mobile applications. The water-gas shift (WGS) reaction is a key processing step used for large-scale hydrogen production via the steam methane reforming process. However, the thermodynamics and kinetics of the reaction are such that standard two-stage adiabatic reactors used in these systems are large, increasing catalyst volume and cost. To intensify the process and realize the economical distributed production of hydrogen, adiabatic WGS microreactors with integrated cooling directly regulate the reaction temperature via integrated coolant channels to promote higher conversion within a smaller reactor volume. This study investigates the conversion efficiency of a single WGS microchannel operating under such cooling conditions. A COMSOL Multiphysics model is developed and validated with isothermal experimental data from the literature. The model is then used to evaluate improvements in conversion efficiency when the reaction is cooled via a specified wall temperature profile. Lastly, the model is modified to include cooling channels with a secondary fluid that can practically achieve a similar conversion profile as the specified wall temperature profile previously applied. Initial results show that reactor conversion can be significantly increased by the inclusion of appropriate cooling and that there is a potential for the recovery of energy from the reaction stream that can be used for other applications within the overall process.

energy recovery↗
DOE OSTI2022

Integrated Water-Gas-Shift Pre-combustion Carbon Capture Process

TDA Research, Inc (TDA) has developed a highly efficient integrated WGS pre-combustion carbon capture technology and demonstrated its techno-economic viability for use in the Integrated Gasification Combined Cycle (IGCC) power plants that process coal. The new system uses a warm gas CO 2 scrubber integrated with a Water-Gas-Shift (WGS) catalyst to capture greater than 90% of the carbon emissions, which does not increase the cost of electricity (COE) as much as conventional carbon capture technologies.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Carbon Nanotube Formation on Cr-Doped Ferrite Catalyst during Water Gas Shift Membrane Reaction: Mechanistic Implications and Extended Studies on Dry Gas Conversions

A nanocrystalline chromium-doped ferrite (FeCr) catalyst was shown to coproduce H2 and multiwalled carbon nanotubes (MWCNTs) during water gas shift (WGS) reaction in a H2-permselective zeolite membrane reactor (MR) at reaction pressures of ~20 bar. The FeCr catalyst was further demonstrated in the synthesis of highly crystalline and dimensionally uniform MWCNTs from a dry gas mixture of CO and CH4, which were the apparent sources for MWCNT growth in the WGS MR. In both the WGS MR and dry gas reactions, the operating temperature was 500 °C, which is significantly lower than those commonly used in MWCNT production by chemical vapor deposition (CVD) method from CO, CH4, or any other precursor gases. Extensive ex situ characterizations of the reaction products revealed that the FeCr catalyst remained in partially reduced states of Fe3+/Fe2+ and Cr6+/Cr3+ in WGS membrane reaction while further reduction of Fe2+ to Fe0 occurred in the CO/CH4 dry gas environments. The formation of the metallic Fe nanoparticles or catalyst surface dramatically improved the crystallinity and dimensional uniformity of the MWCNTs from dry gas reaction as compared to that from WGS reaction in the MR. Reaction of the CO/CH4 mixture containing 500 ppmv H2S also resulted in high-quality MWCNTs similar to those from the H2S-free feed gas, demonstrating excellent sulfur tolerance of the FeCr catalyst that is practically meaningful for utilization of biogas and cheap coal-derived syngas.

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

Influence of Cs Loading on Pt/m-ZrO 2 Water–Gas Shift Catalysts

Certain alkali metals (Na, K) at targeted loadings have been shown in recent decades to significantly promote the LT-WGS reaction. This occurs at alkali doping levels where a redshift in the C-H band of formate occurs, indicating electronic weakening of the bond. The C-H bond breaking of formate is the proposed rate-limiting step of the formate associative mechanism, lending support to the occurrence of this mechanism in H2-rich environments of the LT-WGS stage of fuel processors. Continuing in this vein of research, 2%Pt/m-ZrO 2 was promoted with various levels of Cs in order to explore its influence on the rate of formate intermediate decomposition, as well as that of LT-WGS in a fixed bed reactor. In situ DRIFTS experiments revealed that Cs promoter loadings of 3.87% to 7.22% resulted in significant acceleration of the forward formate decomposition in steam at 130 °C. Of all of the alkali metals tested to date, the redshift in the formate ν(CH) band with the incorporation of Cs was the greatest. XANES difference experiments at the Pt L 2 and L 3 edges indicated that the electronic effect was not likely due to an enrichment of electronic density on Pt. CO 2 TPD experiments revealed that, unlike Na and K promoters, Cs behaves more like Rb in that the decomposition of the second intermediate in LT-WGS, carbonate species, is hindered due to (1) increased basicity of Cs, (2) the tendency of Cs to cover Pt sites that facilitate CO 2 decomposition, and (3) the tendency of Cs to increase Pt particle size as shown by EXAFS results, resulting in fewer Pt sites that facilitate CO2 decomposition. As such, the LT-WGS rate was hindered overall and the rate-limiting step shifted to carbonate decomposition (CO 2 removal). Like its Rb counterpart, low levels of added Cs (e.g., 0.72%Cs) were found to improve the stability of the catalyst relative to the unpromoted catalyst; the stability comparison was made at similar CO conversion level as well as similar space velocity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Study of Support Effects for the Water-Gas-Shift Reaction over Cu

The water–gas-shift (WGS) reaction was studied on a series of supported Cu catalysts in which the MgAl 2 O 4 (MAO) support was modified by depositing ZnO, CeO 2 , Mn2O 3 and CoO using Atomic Layer Deposition (ALD). Addition of Cu by one ALD cycle gave rise to catalysts with nominally 1-wt% Cu. A 1.1-wt% Cu/MAO catalyst prepared by ALD exhibited twice the dispersion but ten times the WGS activity of a 1-wt% Cu/MAO catalyst prepared by impregnation, implying that the reaction is structure sensitive. However, Cu catalysts prepared with the ZnO, CeO 2 , and Mn 2 O 3 films showed negligible differences from that of the Cu/MAO catalyst, implying that these oxides did not promote the reaction. Cu catalysts prepared on the CoO film showed a slightly lower activity, possibly due to alloy formation. The implications of these results for the development of better WGS catalysts is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗