The role of copper crystallization and segregation toward enhanced methanol synthesis via CO[subscri
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Marcos, Francielle C.F.↗
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Cold air quench control of local crystallization environment in fully air-processed carbon-based perovskite solar cells
Carbon-based perovskite solar cells (C-PSCs) present a low-cost route to efficient photovoltaic technology. Gas quenching is an essential process commonly used for solvent extraction in scalable module fabrication using solution processes, but film quality remains highly sensitive to the localized environmental processing temperature, especially during intermediate phase transitions before perovskite film high temperature annealing. In this study, we introduce a cold air quench strategy to precisely control the local crystallization temperature that simultaneously promotes uniform crystallization and facilitates strain relaxation in fully air-processed C-PSCs. It is found that implementing dry air at 10 °C as the quenching gas yields a champion power conversion efficiency (PCE) of 20.52 %, with preferential (110) orientation and reduced, homogenized in-plane strain. This newly developed technique of a cost-effective low temperature air quenching process also enhances carrier lifetime, reduces interface recombination, and improves charge extraction. Furthermore, this work presents cold air quenching as a scalable, economic method to control perovskite crystallization and strain in C-PSC fabrication, advancing the industrial viability of high-performance perovskite modules.
14 SOLAR ENERGY↗
Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal–Organic Framework
Metal–organic frameworks (MOFs), with their distinctive porous structures and tunable chemical properties, have shown immense promise in the separation and storage of gases. Currently, the accurate simulation of their adsorptive properties remains challenging, especially for systems where the molecules fit very tightly into the pores. Traditional simulation methods often approximate the frameworks as rigid and do not account for the framework flexibility seen in materials such as NbOFFIVE-1-Ni. First-principles molecular dynamics (FPMD) simulations offer the desired accuracy in modeling this flexibility but are limited by their extensive computational demands, rendering them impractical for long simulations. Conversely, classical force field-based simulations offer computational efficiency but lack the necessary accuracy. Here, to break this accuracy-efficiency trade-off, we have developed machine learning interatomic potentials trained on energies and forces from FPMD to model the framework flexibility of NbOFFIVE-1-Ni in the presence of water over nanosecond time scales. Furthermore, by integrating MLIP-driven molecular dynamics (MLIP-MD) with grand canonical Monte Carlo (GCMC) simulations, we further incorporated framework flexibility into adsorption predictions, yielding water adsorption isotherms that better align with experimental data compared to those of conventional GCMC simulations. These advances offer new opportunities for the design and optimization of MOFs in gas storage and separation applications.
adsorption↗
Doping in Efficient Polycrystalline CdSeTe Solar Cells via AsCl 3 Vapor Annealing
Doping in cadmium telluride (CdTe) thin-film solar cells is a critical step in producing highly efficient CdTe solar modules. To date, copper (Cu) ex-situ diffusion doping and group V in situ doping (such as arsenic, As) have been effectively used in manufacturing CdTe solar modules. However, Cu doping is prone to rapid degradation, whereas the low activation ratio of the dopants constrains group V in situ doping. Recently, ex-situ group V doping has been developed, showing an improved doping activation ratio through a solution process. Here, in this study, we developed a vapor-based AsCl 3 doping method for diffusion doping of polycrystalline CdSeTe devices. AsCl 3 vapor annealing can promote the diffusion of As into the bulk CdSeTe through a surface chemical reaction between CdTe and AsCl 3 . This approach has led to a long carrier lifetime of over 72 ns, V oc of 850 mV, and power conversion efficiency of ~18% with Au metal electrodes. The vapor-based ex situ group V doping approach offers an effective means to perform group V diffusion doping into the CdSeTe device.
14 SOLAR ENERGY↗
Analysis of a preQ1-I riboswitch in effector-free and bound states reveals a metabolite-programmed nucleobase-stacking spine that controls gene regulation
Abstract Riboswitches are structured RNA motifs that recognize metabolites to alter the conformations of downstream sequences, leading to gene regulation. To investigate this molecular framework, we determined crystal structures of a preQ1-I riboswitch in effector-free and bound states at 2.00 Å and 2.65 Å-resolution. Both pseudoknots exhibited the elusive L2 loop, which displayed distinct conformations. Conversely, the Shine-Dalgarno sequence (SDS) in the S2 helix of each structure remained unbroken. The expectation that the effector-free state should expose the SDS prompted us to conduct solution experiments to delineate environmental changes to specific nucleobases in response to preQ1. We then used nudged elastic band computational methods to derive conformational-change pathways linking the crystallographically-determined effector-free and bound-state structures. Pathways featured: (i) unstacking and unpairing of L2 and S2 nucleobases without preQ1—exposing the SDS for translation and (ii) stacking and pairing L2 and S2 nucleobases with preQ1—sequestering the SDS. Our results reveal how preQ1 binding reorganizes L2 into a nucleobase-stacking spine that sequesters the SDS, linking effector recognition to biological function. The generality of stacking spines as conduits for effector-dependent, interdomain communication is discussed in light of their existence in adenine riboswitches, as well as the turnip yellow mosaic virus ribosome sensor.
59 BASIC BIOLOGICAL SCIENCES↗
Analysis of Solar Receiver Performance for Chemical-Looping Integration With a Concentrating Solar Thermal System
This paper introduces a chemical-looping configuration integrated with a concentrating solar thermal (CST) system. The CST system uses an array of mirrors to focus sunlight, and the concentrated solar flux is applied to a solar receiver to collect and convert solar energy into thermal energy. The thermal energy then drives a thermal power cycle for electricity generation or provides an energy source to chemical processes for material or fuel production. Considerable interest in CST energy systems has been driven by power generation, with its capability to store thermal energy for continuous electricity supply or peak shaving. However, CST systems have other potential to convert solar energy into fuel or to support thermochemical processes. Thus, we introduce the concept of a chemical-looping configuration integrated with the CST system that has potential applications for thermochemical energy storage or solar thermochemical hydrogen production. The chemical-looping configuration integrated with a CST system consists of the following: a solar-receiver reactor for solar-energy collection and conversion, thermochemical energy storage, a reverse reactor for energy release, and system circulation. We describe a high-temperature reactor receiver that is a key component in the chemical-looping system. We also show the solar-receiver design and its performance analyzed by solar-tracing and thermal-modeling methods for integration within a CST system.
14 SOLAR ENERGY↗
Virtual Engineering: Python framework for engineering process design
Virtual Engineering (VE) is a Python software framework designed to accelerate the research and development of engineering processes that are fundamentally defined by multiple unit operations executed in series. VE supports a wide variety of different multi-physics models and integrates them to simulate a complete end-to-end process. To automate the execution of this model sequence, VE provides (i) a robust method to communicate between models, (ii) a high-level, user-friendly interface to set model parameters and enable optimization, and (iii) an overall model-agnostic approach that allows new computational units to be swapped in and out of workflows. Although the VE framework was developed to support the biochemical conversion of biomass to fuel, we have designed each component to easily accommodate new domains and unit models.
09 BIOMASS FUELS↗
Plasmoid Instability in Forming Current Sheets
The plasmoid instability has revolutionized our understanding of magnetic reconnection in astrophysical environments. By preventing the formation of highly elongated reconnection layers, it is crucial in enabling the rapid energy conversion rates that are characteristic of many astrophysical phenomena. Most previous studies have focused on Sweet–Parker current sheets, which are unattainable in typical astrophysical systems. Here we derive a general set of scaling laws for the plasmoid instability in resistive and visco-resistive current sheets that evolve over time. Our method relies on a principle of least time that enables us to determine the properties of the reconnecting current sheet (aspect ratio and elapsed time) and the plasmoid instability (growth rate, wavenumber, inner layer width) at the end of the linear phase. After this phase the reconnecting current sheet is disrupted and fast reconnection can occur. The scaling laws of the plasmoid instability are not simple power laws, and they depend on the Lundquist number (S), the magnetic Prandtl number (P m ), the noise of the system (${\psi }_{0}$), the characteristic rate of current sheet evolution ($1/\tau $), and the thinning process. We also demonstrate that previous scalings are inapplicable to the vast majority of astrophysical systems. Furthermore, we explore the implications of the new scaling relations in astrophysical systems such as the solar corona and the interstellar medium. In both of these systems, we show that our scaling laws yield values for the growth rate, wavenumber, and aspect ratio that are much smaller than the Sweet–Parker–based scalings.
Sun: flares↗
New Polymeric Precursors of Silicon Carbide
Silicon carbide made by pyrolizing polymers. Method conceived for preparation of poly(decamethylcyclohexasilanes) as precursors for preparation of silicon carbide at high yield. Technical potential of polysilanes as precursors of SiC ceramics being explored. Potential limited by intractability of some polysilanes; formation of small, cyclic polycarbosilane fragments during pyrolysis; and overall low char yield and large shrinkage in conversion to ceramics.
Litt, M.↗
Space Environmental Effects on the Optical Properties of Selected Transparent Polymers
Transparent polymer films are currently considered for use as solar concentrating lenses for spacecraft power and propulsion systems. These polymer films concentrate solar energy onto energy conversion devices such as solar cells and thermal energy systems. Conversion efficiency is directly related to the polymer transmission. Space environmental effects will decrease the transmission and thus reduce the conversion efficiency. This investigation focuses on the effects of ultraviolet and charged particle radiation on the transmission of selected transparent polymers. Multiple candidate polymer samples were exposed to near ultraviolet (NUV) radiation to screen the materials and select optimum materials for further study. All materials experienced transmission degradation of varying degree. A method was developed to normalize the transmission loss and thus rank the materials according to their tolerance of NUV. Teflon(Tm) FEP and Teflon(Tm) PFA were selected for further study. These materials were subjected to a combined charged particle dose equivalent to 5 years in a typical geosynchronous Earth orbit (GEO). Results from these NUV screening tests and the 5 year GEO equivalent dose are presented.
Edwards, David L.↗
Intersymbol Interference Investigations Using a 3D Time-Dependent Traveling Wave Tube Model
For the first time, a time-dependent, physics-based computational model has been used to provide a direct description of the effects of the traveling wave tube amplifier (TWTA) on modulated digital signals. The TWT model comprehensively takes into account the effects of frequency dependent AM/AM and AM/PM conversion; gain and phase ripple; drive-induced oscillations; harmonic generation; intermodulation products; and backward waves. Thus, signal integrity can be investigated in the presence of these sources of potential distortion as a function of the physical geometry and operating characteristics of the high power amplifier and the operational digital signal. This method promises superior predictive fidelity compared to methods using TWT models based on swept- amplitude and/or swept-frequency data. First, the TWT model using the three dimensional (3D) electromagnetic code MAFIA is presented. Then, this comprehensive model is used to investigate approximations made in conventional TWT black-box models used in communication system level simulations. To quantitatively demonstrate the effects these approximations have on digital signal performance predictions, including intersymbol interference (ISI), the MAFIA results are compared to the system level analysis tool, Signal Processing Workstation (SPW), using high order modulation schemes including 16 and 64-QAM.
Kory, Carol L.↗
Higher Order Modulation Intersymbol Interference Caused by Traveling-wave Tube Amplifiers
For the first time, a time-dependent, physics-based computational model has been used to provide a direct description of the effects of the traveling wave tube amplifier (TWTA) on modulated digital signals. The TWT model comprehensively takes into account the effects of frequency dependent AM/AM and AM/PM conversion; gain and phase ripple; drive-induced oscillations; harmonic generation; intermodulation products; and backward waves, Thus, signal integrity can be investigated in the presence of these sources of potential distortion as a function of the physical geometry and operating characteristics of the high power amplifier and the operational digital signal. This method promises superior predictive fidelity compared to methods using TWT models based on swept-amplitude and/or swept-frequency data. First, the TWT model using the three dimensional (3D) electromagnetic code MAFIA is presented. Then, this comprehensive model is used to investigate approximations made in conventional TWT black-box models used in communication system level simulations, To quantitatively demonstrate the effects these approximations have on digital signal performance predictions, including intersymbol interference (ISI), the MAFIA results are compared to the system level analysis tool, Signal Processing, Workstation (SPW), using high order modulation schemes including 16 and 64-QAM.
Kory, Carol L.↗
Advances in the RXTE Proportional Counter Array Calibration: Nearing the Statistical Limit
During its 16 years of service Rossi X-ray Timing Explorer (RXTE) mission has provided an extensive archive of data, which will serve as a primary source of high cadence observation of variable X-ray sources for fast timing studies. It is, therefore, very important to have the most reliable calibration of RXTE instruments. The Proportional Counter Array (PCA) is the primary instrument on-board RXTE which provides data in 2-50 keY with higher than millisecond time resolution in up to 256 energy channels. In 2009 RXTE team revised the response residual minimization method used to derive the parameters of the PCA physical model. The procedure is now based on the residual minimization between the model spectrum for Crab nebula emission and a calibration data set consisting of a number of spectra from the Crab and the on-board Am241 calibration source, uniformly covering a whole RXTE span. The new method led to a much more effective model convergence and allowed for better understanding of the behavior of the PCA energy-to-channel relationship. It greatly improved the response matrix performance. We describe the new version of the RXTE/PCA response generator PCARMF vll.7 along with the corresponding energy-to-channel conversion table (version e05v04) and their difference from the previous releases of PCA calibration. The new PCA response adequately represents the spectrum of the calibration sources and successfully predicts the energy of the narrow iron emission line in Cas-A throughout the RXTE mission.
Shaposhnikov, Nikolai↗
Dominant Wave Energy Systems and Conditional Wave Resource Characterization for Coastal Waters of the United States
Opportunities and constraints for wave energy conversion technologies and projects are evaluated by identifying and characterizing the dominant wave energy systems for United States (US) coastal waters using marginal and joint distributions of the wave energy in terms of the peak period, wave direction, and month. These distributions are computed using partitioned wave parameters generated from a 30 year WaveWatch III model hindcast, and regionally averaged to identify the dominant wave systems contributing to the total annual available energy ( A A E ) for eleven distinct US wave energy climate regions. These dominant wave systems are linked to the wind systems driving their generation and propagation. In addition, conditional resource parameters characterizing peak period spread, directional spread, and seasonal variability, which consider dependencies of the peak period, direction, and month, are introduced to augment characterization methods recommended by international standards. These conditional resource parameters reveal information that supports project planning, conceptual design, and operation and maintenance. The present study shows that wave energy resources for the United States are dominated by long-period North Pacific swells (Alaska, West Coast, Hawaii), short-period trade winds and nor’easter swells (East Coast, Puerto Rico), and wind seas (Gulf of Mexico). Seasonality, peak period spread, and directional spread of these dominant wave systems are characterized to assess regional opportunities and constraints for wave energy conversion technologies targeting the dominant wave systems.
16 TIDAL AND WAVE POWER↗
Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei
HYSCORE, a variant of two-dimensional ESEEM spectroscopy, is currently one of the most effective tools in high-resolution solid-state EPR spectroscopy. Our systematic studies of hydrogen bonds with semiquinones in 15 N-labeled proteins have previously provided us with an extensive collection of 15 N HYSCORE spectra produced by N–H…O nitrogen donors. Examination of these spectra has indicated in several cases lineshape distortions not described by available theoretical models. We were able to explain all observed artificial phenomena in the 15 N spectra of semiquinones considering a single mechanism—strain of the isotropic hyperfine interaction. In this review article, we introduce the HYSCORE experiment and the theoretical background for spectra of I = 1/2 nuclei in orientation-disordered samples. We then present a description of the observed lineshape distortions and an explanation of the hyperfine strain’s influence on the experimental spectra. In the final part of the article, we discuss (i) similar lineshape distortions found in previously published spectra from 15 N, 29 Si, 31 P, and 57 Fe nuclei that can be explained using the approach applied for the analysis of the 15 N spectra of semiquinones, and (ii) a recently published analysis of 31P spectra with a different type of lineshape distortion based on a more sophisticated method, where the strength of anisotropic coupling is correlated with the sign and value of the isotropic constant in different conformations of a Cu(II) complex.
30 DIRECT ENERGY CONVERSION↗
A New Simultaneous Membrane Thickness and Catalyst Loading Measurement for Fuel Cell Proton-Exchange Assemblies by $\mathrm{IR}$ Transmission
Here, we present a study of mid-infrared (mid-IR) transmission through typical proton-exchange fuel cell and water electrolyzer catalyst-coated membrane materials, and the determination of membrane layer thickness, and catalyst layer loading, from the power of the transmitted beam. Measured membrane thicknesses lay in the range of 25-125 um, and catalyst areal loadings range from 0.05 to 0.35 mg/cm 2 . We show that the transmission spectrum correlated to membrane thickness and catalyst loading values separately, and also used a mathematical model to calculate both quantities simultaneously, from a single measurement of transmission. Measurements were carried out using a Fourier-transform infrared (FTIR) spectrometer, in specular transmission mode, in the wavelength range of 3-13 um (3333-770 cm -1 ). We discuss the potential application of this method to the development of roll-to-roll manufacturing full-area-scanning quality inspection of catalyst-coated membrane (CCM) materials.
30 DIRECT ENERGY CONVERSION↗
Linear and Nonlinear Constitutive Model for Piezoelectricity in ALEGRA-FE
This report develops and documents linear and nonlinear constitutive relations implemented in ALEGRA-FE (ferroelectric). A thermodynamic framework is created to describe the electromechanical system in the form of a free energy functional. Constitutive relations are derived by taking series expansions of the free energy functional with respect to the independent fields. First order expansion terms yield linear constitutive relations and higher order expansion terms yield non-linear constitutive relations. This document serves as supplement to Section 4 of Sandia Report SAND2013-7363, Rev 3. Methods for implementation of kinematic relations of piezoelectric models and rotation of material principal axes are covered in the supplemented report. Additional discussion on phase velocity calculation is also presented.
30 DIRECT ENERGY CONVERSION↗
Engineered living materials for capture, conversion, and recycling technologies
Continued dependence on crude oil and natural gas resources for fossil fuels has caused global atmospheric carbon dioxide (CO 2 ) emissions to increase to record-setting proportions. There is an urgent need for efficient and inexpensive carbon sequestration systems to mitigate large-scale CO 2 emissions from industrial flue gas. Carbonic anhydrase (CA) has shown high potential for enhanced CO 2 capture applications compared to conventional absorption-based methods currently utilized in various industrial settings. This study aims to understand structural aspects that contribute to the stability of CA enzymes critical for their applications in industrial processes, which require the ability to withstand conditions different from their native environments. Here, we evaluated the thermostability and enzyme activity of mesophilic and thermophilic CA variants at different temperature conditions and in the presence of atmospheric gas pollutants like nitrogen oxides (NO x ) and sulphur oxides (SO x ). Based on our enzyme activity assays and molecular dynamics simulations, we see increased conformational stability and CA activity levels in thermostable CA variants incubated week-long at different temperature conditions. The thermostable CA variants also retained high levels of CA activity despite changes in solution pH due to increasing NO x and SO x concentrations. Furthermore, a loss of CA activity was observed only at high concentrations of NO x /SO x that possibly can be minimized with appropriate buffered solutions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗