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DOE OSTI2024

Beyond nothingness in the formation and functional relevance of voids in polymer films

Abstract Voids—the nothingness—broadly exist within nanomaterials and impact properties ranging from catalysis to mechanical response. However, understanding nanovoids is challenging due to lack of imaging methods with the needed penetration depth and spatial resolution. Here, we integrate electron tomography, morphometry, graph theory and coarse-grained molecular dynamics simulation to study the formation of interconnected nanovoids in polymer films and their impacts on permeance and nanomechanical behaviour. Using polyamide membranes for molecular separation as a representative system, three-dimensional electron tomography at nanometre resolution reveals nanovoid formation from coalescence of oligomers, supported by coarse-grained molecular dynamics simulations. Void analysis provides otherwise inaccessible inputs for accurate fittings of methanol permeance for polyamide membranes. Three-dimensional structural graphs accounting for the tortuous nanovoids within, measure higher apparent moduli with polyamide membranes of higher graph rigidity. Our study elucidates the significance of nanovoids beyond the nothingness, impacting the synthesis‒morphology‒function relationships of complex nanomaterials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Latitudinal gradient in the respiration quotient and the implications for ocean oxygen availability

Significance The loss of ocean oxygen caused by climate warming is a serious environmental issue and could lead to major declines in animal habitats. However, current Earth system models struggle in explaining observed trends in global ocean oxygen. Using a model, we demonstrate that marine oxygen concentrations depend sensitively on a rarely considered quantity known as the respiration quotient to prescribe the oxygen consumed per mole of organic carbon respired. Using a combination of direct chemical measurements across major biomes in the eastern Pacific Ocean plus changes in the global distribution of oxygen and carbon, we show how the respiration quotient increases systematically with temperature. The findings imply that we can experience more intense declines in ocean oxygen with warming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Los Alamos Enterprise Analysis and Data System (LEADS)

The Los Alamos Enterprise Analysis and Data System (LEADS) is an integrated database system and analysis application used to examine the Laboratory’s assets and equities. The data mapping framework is structured to follow laboratory organizations, programs, geographical technical areas, and other functional groupings, such as facilities and equipment. LEADS application goal is to quantify the size and information related to the current condition of assets and equities. The data and inter-dependent relationships allow for insights and further analyses to be conducted of current program-of-records, the laboratory agenda, and “what-if” scenario studies. The understanding and the outputs of this application will support understanding of the laboratory’s current state, planning, and decision-making processes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Geology and Hydrothermal Alteration of the Raft River Geothermal System, Idaho

The Raft River geothermal system is located in southern Idaho, near the Utah-Idaho state boarder in the Raft River Valley. The field, which is owned and operated by U.S. Geothermal, has been selected as an EGS demonstration site by the U. S. Department of Energy. This paper summarizes ongoing geologic and petrologic investigations being conducted in support of this project. The reservoir is developed in fractured Proterozoic schist and quartzite, and Archean quartz monzonite cut by younger diabase intrusions. The basement complex was deformed during the mid Tertiary and covered by approximately 5000 ft of late Tertiary sedimentary and volcanic deposits. Listric normal faults of Cenozoic age disrupt the Tertiary deposits but do not offset the basement rocks. RRG-9, the target well, was drilled southwest of the main well field to a measured depth (MD) of 6089 ft. The well is deviated to the west and cased to a depth of 2316 ft MD. It penetrated the Proterozoic reservoir rocks at a depth of 5286 ft MD and encountered a maximum temperature of 139 degrees C. Bottomhole temperatures in other deep wells range from 133 to 149 degrees C. X-ray diffraction and thin section analyses are being conducted on samples from 5 deep wells, RRG- 1, 2, 3, 7 and 9, to determine the characteristics of the rock types and hydrothermal alteration within the geothermal system. Thin section analyses of samples from RRG-9 document the presence of strong alteration and brecciation at the contact between the Tertiary and basement complex. The Tertiary rocks consist of ash-flow tuffs, lava flows, tuffaceous siltstone, greywacke, and sandstone. No core is available from RRG-9 but core was obtained from RRG-3C. The sample is a brecciated and altered siltstone from the base of the Tertiary sequence and is similar to rocks at the base of the Tertiary deposits in RRG-9. Here, the results of thermal and quasi-static mechanical property measurements that were conducted on the core sample are presented.

Jones, Clay↗

DOE OSTI2024

Integrating State Data Assimilation and Innovative Model Parameterization Reduces Simulated Carbon Uptake in the Arctic and Boreal Region

Model representation of carbon uptake and storage is essential for accurate projection of the response of the arctic-boreal zone to a rapidly changing climate. Land model estimates of LAI and aboveground biomass that can have a marked influence on model projections of carbon uptake and storage vary substantially in the arctic and boreal zone, making it challenging to correctly evaluate model estimates of Gross Primary Productivity (GPP). To understand and correct bias of LAI and aboveground biomass in the Community Land Model (CLM), we assimilated the 8-day Moderate Resolution Imaging Spectroradiometer (MODIS) LAI observation and a machine learning product of annual aboveground biomass into CLM using an Ensemble Adjustment Kalman Filter (EAKF) in an experimental region including Alaska and Western Canada. Assimilating LAI and aboveground biomass reduced these model estimates by 58% and 72%, respectively. The change of aboveground biomass was consistent with independent estimates of canopy top height at both regional and site levels. The International Land Model Benchmarking system assessment showed that data assimilation significantly improved CLM's performance in simulating the carbon and hydrological cycles, as well as in representing the functional relationships between LAI and other variables. Here, to further reduce the remaining bias in GPP after LAI bias correction, we re-parameterized CLM to account for low temperature suppression of photosynthesis. The LAI bias corrected model that included the new parameterization showed the best agreement with model benchmarks. Combining data assimilation with model parameterization provides a useful framework to assess photosynthetic processes in LSMs.

58 GEOSCIENCES↗

DOE OSTI2021

Plant-microbe interactions: from genes to ecosystems using Populus as a model system

Plant-microbe symbioses span a continuum from pathogenic to mutualistic with functional consequences for both organisms in the symbiosis. In order to increase sustainable food and fuel production in the future, it is imperative that we harness these symbioses. The tree genus Populus is an excellent model system for studies examining plant-microbe interactions due to the wealth of genomic information available and the molecular tools that have been developed to manipulate Populus-microbe symbioses. In this review, we highlight how Populus can serve as a model system to explore plant-microbe interactions. Specifically, highlighting research linking Populus-microbe interactions from the gene to the ecosystem level. We explore why Populus is an excellent model for perennial plant systems, the molecular underpinnings of Populus-microbe interactions, how host genetics influence microbial community composition, and how microbial communities vary at fine spatial scales and between Populus species. Further, we explore how the patterns of the microbiome may affect ecosystem level functions in managed and natural ecosystems. Understanding and manipulating these interactions in Populus has the potential to improve plant health and impact ecosystem sustainability and processes as Populus trees function as foundational species in many natural ecosystems and are also deployed in managed ecosystems for various agroforestry applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Test Vector Development for Verification and Validation of Heavy-Duty Autonomous Vehicle Operations

The current focus in the ongoing development of autonomous driving systems (ADS) for heavy duty vehicles is that of vehicle operational safety. To this end, developers and researchers alike are working towards a complete understanding of the operating environments and conditions that autonomous vehicles are subject to during their mission. This understanding is critical to the testing and validation phases of the development of autonomous vehicles and allows for the identification of both the nominal and edge case scenarios encountered by these systems. Previous work by the authors saw the development of a comprehensive scenario generation framework to identify an operating domain specification (ODS), or external and internal conditions an autonomous driving system can expect to encounter on its mission to form critical scenario groups for autonomous vehicle testing and validating using statistical patterns, clustering, and correlation. Continuing this prior work, this paper focuses on the generation of test cases based on the critical scenarios identified that can be used to prioritize either the most common nominal driving scenarios or the least common severe driving scenarios. These test cases can then be used validate, through simulation or real-world testing, the operating design domain (ODD) for a generalized driving mission and built upon to identify spatial and temporal impacts on the driving mission of an autonomous vehicle.

Siekmann, Adam↗

DOE OSTI2020

HPC4Mfg with Samsung: Making semiconductor devices cool through HPC ab initio simulations

For decades, the semiconductor technology has followed the Moore’s law, making newer devices more powerful and energy efficient. Recently, however, it has reached a point where the performance and the energy efficiency of the device do not improve with the shrinking device size. One of the fundamental reasons of this deviation from the past trend is the interconnect resistance, which becomes larger with the shrinking size. The devices size is so small that the quantum mechanical effects can no longer be ignored and the traditional continuum simulation tools such as TCAD become inadequate. In this project, Samsung Semiconductor Inc. and Lawrence Berkeley National Laboratory has collaborated to perform first of kind device-scale ab initio simulations to optimize materials and interconnect morphology to minimize interconnect resistance. We have tested the use of LS3DF method and the PEtot_trans approach on top of the folded spectrum method (FSM) Escan code to calculate the scattering state, and to study various effects influence the interconnect conductivity. We found that, the LS3DF can be used to calculate such metallic system. On the other hand, the use of Escan code to solve the linear equation is not practical due to the slow convergence. We have implemented a Chebyshev filter technique to calculate a few hundred eigen states near the scattering state energy E, then use these eigen states as preconditioner to solve the linear equation. We have used this approach to study the different factors which affect the interconnect conductivity, including the shape, the point defect, the temperature, and the grain boundary.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Controlled patterning of crystalline domains by frontal polymerization

Materials with hierarchical architectures that combine soft and hard material domains with coalesced interfaces possess superior properties compared with their homogeneous counterparts. These architectures in synthetic materials have been achieved through deterministic manufacturing strategies such as 3D printing, which require an a priori design and active intervention throughout the process to achieve architectures spanning multiple length scales. Here we harness frontal polymerization spin mode dynamics to autonomously fabricate patterned crystalline domains in poly(cyclooctadiene) with multiscale organization. This rapid, dissipative processing method leads to the formation of amorphous and semi-crystalline domains emerging from the internal interfaces generated between the solid polymer and the propagating cure front. The size, spacing and arrangement of the domains are controlled by the interplay between the reaction kinetics, thermochemistry and boundary conditions. Small perturbations in the fabrication conditions reproducibly lead to remarkable changes in the patterned microstructure and the resulting strength, elastic modulus and toughness of the polymer. Furthermore, this ability to control mechanical properties and performance solely through the initial conditions and the mode of front propagation represents a marked advancement in the design and manufacturing of advanced multiscale materials. Drawing inspiration from biological systems in which structural complexity develops through dissipative reaction–diffusion processes, this study explores a transformative synthetic manufacturing strategy aimed at harnessing the principles underpinning morphogenic growth, unlocking new avenues for advanced materials design and fabrication. Synthetic coupled reaction-transport processes offer a versatile yet relatively underexplored method to manipulate the spatial attributes of synthetic materials10. Here we introduce an innovative manufacturing approach based on frontal ring-opening metathesis polymerization (FROMP) that draws parallels with morphogenic growth and development, enabling the formation of patterned microstructures within polymeric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Surface freshening contributes to weak Atlantic Meridional Overturning Circulation (AMOC) in non-eddying ocean simulations

To complete this study, researchers developed a suite of water mass diagnostics to be compatible with E3SM simulation data. These diagnostics were applied to two ocean-sea ice simulations run using E3SM Version 2.0 on non-eddy-resolving and eddy-resolving ocean meshes. The atmospheric component was forced using reanalysis data spanning 1948–2009. The simulations were analyzed over a 5-year period coinciding with surface freshening and AMOC decline in the non-eddying simulation. SWMF was calculated from the surface heat, salt, and freshwater fluxes, and transport across boundaries was calculated from the mesh edge velocities. Both SWMF and cross-boundary transport were binned by density, temperature, and salinity to produce diagnostics in density coordinates and in temperature–salinity coordinates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Biological Treatment of Flue Gas Desulfurization Wastewater

In order to limit and mitigate the environmental impacts associated with coal combustion, flue gas desulfurization (FGD) systems have been put into place to reduce the release of contaminates. The main constituent targeted by FGD systems is sulfur oxide gasses (SOx). While FGD systems have been able to achieve high removal rates of SOx gasses, the wastewater effluent requires treatment before release back into the environment. The release of wastewater is heavily regulated by the U.S. Environmental Protection Agency (EPA) and their effluent guideline limitations rule (ELG). The ELG rule set new limits on discharges containing constituents such as selenium, nitrogenous species, mercury, and arsenic in the effluent. This report seeks to give background on abiotic removal methods as well as highlight the most important issues when utilizing biological treatment to treat the FGD wastewater for the constituents of interest mentioned. This report also seeks to discuss the issues of foaming which can occur during biological treatment.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Modeling rarefied gas chemistry with QuiPS, a novel quasi-particle method

The goal of this work is to build up the capability of quasi-particle simulation (QuiPS), a novel flow solver, such that it can adequately model the rarefied portion of an atmospheric reentry trajectory. Direct simulation Monte Carlo (DSMC) is the conventional solver for such conditions, but struggles to resolve transient flows, trace species, and high-level internal energy states due to stochastic noise. Quasi-particle simulation (QuiPS) is a novel Boltzmann solver that describes a system with a discretized, truncated velocity distribution function. The resulting fixed-velocity, variable weight quasi-particles enable smooth variation of macroscopic properties. The distribution function description enables the use of a variance-reduced collision model, greatly minimizing expense near equilibrium. This work presents the addition of a neutral air chemistry model to QuiPS and some demonstrative 0D simulations. The explicit representation of internal distributions in QuiPS reveals some of the flaws in existing physics models. Overall, variance reduction, a key feature of QuiPS, can greatly reduce expense of multi-dimensional calculations, but is only cheaper when the gas composition is near chemical equilibrium.

42 ENGINEERING↗

DOE OSTI2024

Parallel measurement of transcriptomes and proteomes from same single cells using nanodroplet splitting

Single-cell multiomics provides comprehensive insights into gene regulatory networks, cellular diversity, and temporal dynamics. Here, we introduce nanoSPLITS (nanodroplet SPlitting for Linked-multimodal Investigations of Trace Samples), an integrated platform that enables global profiling of the transcriptome and proteome from same single cells via RNA sequencing and mass spectrometry-based proteomics, respectively. Benchmarking of nanoSPLITS demonstrates high measurement precision with deep proteomic and transcriptomic profiling of single-cells. We apply nanoSPLITS to cyclin-dependent kinase 1 inhibited cells and found phospho-signaling events could be quantified alongside global protein and mRNA measurements, providing insights into cell cycle regulation. We extend nanoSPLITS to primary cells isolated from human pancreatic islets, introducing an efficient approach for facile identification of unknown cell types and their protein markers by mapping transcriptomic data to existing large-scale single-cell RNA sequencing reference databases. Accordingly, we establish nanoSPLITS as a multiomic technology incorporating global proteomics and anticipate the approach will be critical to furthering our understanding of biological systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Evaluation of planar silicon pixel sensors with the RD53A readout chip for the Phase-2 Upgrade of the CMS Inner Tracker

The Large Hadron Collider at CERN will undergo an upgrade inorder to increase its luminosity to7.5 × 10$^{34}$ cm$^{-2}$s$^{-1}$. The increased luminosityduring this High-Luminosity running phase, starting around 2029,means a higher rate of proton-proton interactions, hence a largerionizing dose and particle fluence for the detectors. The currenttracking system of the CMS experiment will be fully replaced inorder to cope with the new operating conditions. Prototype planarpixel sensors for the CMS Inner Tracker with square50 μm × 50 μm and rectangular100 μm × 25 μm pixels read out by theRD53A chip were characterized in the lab and at the DESY-II testbeamfacility in order to identify designs that meet the requirements ofCMS during the High-Luminosity running phase. A spatial resolutionof approximately 3.4 μm (2 μm) is obtained using themodules with 50 μm × 50 μm(100 μm × 25 μm) pixels at the optimalangle of incidence before irradiation. After irradiation to a 1 MeVneutron equivalent fluence ofΦ$_{eq}$ = 5.3 × 10$^{15}$ cm$^{-2}$, a resolution of9.4 μm is achieved at a bias voltage of 800 V using a modulewith 50 μm × 50 μm pixel size. All modulesretain a hit efficiency in excess of 99% after irradiation tofluences up to 2.1 × 10$^{16}$ cm$^{-2}$. Further studies ofthe electrical properties of the modules, especially crosstalk, arealso presented in this paper.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Dynamic Wind Loading on Compliant, Floating PV Arrays: Cooperative Research and Development (Final Report)

PV panels are subjected to wind loads during normal outdoor operation, where th wind speed, wind direction, panel angle, and array layout play a large role in the overall loading magnitude. For floating PV systems, where panels are installed on floating rafts, these forces can lead to a dynamic displacement of the raft and mounted PV hardware. The Contractor and Participant will perform fluid-structure interaction simulations of this phenomenon for a variety of wind speeds, directions, and panel angles to characterize these forces and help design mooring/tethering lines to resist and anchor raft movement.

14 SOLAR ENERGY↗

DOE OSTI2025

The OCEAN ICE mooring compilation: a standardised, pan-Antarctic database of ocean hydrography and current time series

Continuous moored time series of temperature, salinity, pressure and current speed and direction are of great importance for understanding the continental shelf and under-ice-shelf dynamics and thermodynamics that govern water mass transformations and ice melting in and around Antarctic marginal seas. In these regions, icebergs and sea ice make ship-based mooring deployment and recovery challenging. Nevertheless, over decades, expeditions around the fringe of Antarctica sporadically deployed and recovered hundreds of moored instruments, including those facilitated through ice shelves boreholes. These datasets tend to be archived in a wide range of data centres, with, to our knowledge, no clear format standardisation. As a result, systematic analysis of historical mooring time series in the marginal seas is often challenging. Here we present the first version of a standardised pan-Antarctic moored hydrography and current time series compilation, with broad international contributions from data centres, research institutes and individual data owners. The mooring records in this compilation span over five decades, from the 1970s to the 2020s, providing an opportunity for a systematic study of the pan-Antarctic water mass transport and shelf connectivity. As a demonstration of the utility of this compilation, we present spectral analysis of the compiled current velocity time series, which unsurprisingly shows the dominating presence of tidal variability within most records. This component of the variability is fitted using multi-linear regression to tidal frequencies, and the tidal fit is removed from the original time series to leave de-tided variability. Given the limited record durations to months to years, de-tided variability is dominated by synoptic (3–10 d period), intraseasonal (10–80 d) and seasonal (∼6 months–1 year) signals. The spatial distribution of the kinetic energy integrated within frequency bands is presented and discussed within respective regional contexts, and future avenues of research are proposed. This data compilation is assembled under the endorsement of Ocean-Cryosphere Exchanges in ANtarctica: Impacts on Climate and the Earth System (OCEAN ICE) project (https://ocean-ice.eu/, last access: 23 October 2025) funded by the European Commission and UK Research and Innovation. It is available and regularly updated in NetCDF format with the SEANOE database at https://doi.org/10.17882/99922 (Zhou et al., 2024a).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

First principles free energy model with dynamic magnetism for δ -plutonium

We present an ab initio free energy model derived from a fully relativistic density functional theory (DFT) electronic structure with dynamic magnetism for δ -plutonium (face-centered cubic, fcc). The DFT model is extended with orbital-orbital interaction in a parameter free orbital polarization (OP) mechanism consistent with previous modeling of plutonium. Gibbs free energy is built from components associated with the temperature dependence of the electronic structure and the corresponding electronic entropy, lattice vibrations within an anharmonic lattice dynamics model, and dynamical fluctuations of the magnetization density, i.e. magnetic fluctuations. The fluctuation model consists of transverse and longitudinal modes driven by temperature induced excitations of the DFT + OP electronic structure. The ab initio model thus incorporates fluctuating states beyond the electronic ground state. Thanks to the dynamic magnetism, the theory predicts excellent thermodynamic properties and a Gibbs free energy in accord with CALPHAD and semi-empirical modeling developed from the thermodynamic observables. The magnetic fluctuations further explain anomalous behaviors of the thermal expansion in plutonium. Specifically, a thermal expansion for the δ -plutonium system turning from positive to negative at temperatures above room temperature, a tendency for gallium to reduce and remove the negative thermal expansion depending on composition, and a positive thermal expansion for the high temperature ϵ phase.

dynamic↗

DOE OSTI2023

Improved net carbon budgets in the US Midwest through direct measured impacts of enhanced weathering

Abstract Terrestrial enhanced weathering (EW) through the application of Mg‐ or Ca‐rich rock dust to soil is a negative emission technology with the potential to address impacts of climate change. The effectiveness of EW was tested over 4 years by spreading ground basalt (50 t ha −1 year −1 ) on maize/soybean and miscanthus cropping systems in the Midwest US. The major elements of the carbon budget were quantified through measurements of eddy covariance, soil carbon flux, and biomass. The movement of Mg and Ca to deep soil, released by weathering, balanced by a corresponding alkalinity flux, was used to measure the drawdown of CO 2 , where the release of cations from basalt was measured as the ratio of rare earth elements to base cations in the applied rock dust and in the surface soil. Basalt application stimulated peak biomass and net primary production in both cropping systems and caused a small but significant stimulation of soil respiration. Net ecosystem carbon balance (NECB) was strongly negative for maize/soybean (−199 to −453 g C m −2 year −1 ) indicating this system was losing carbon to the atmosphere. Average EW (102 g C m −2 year −1 ) offset carbon loss in the maize/soybean by 23%–42%. NECB of miscanthus was positive (63–129 g C m −2 year −1 ), indicating carbon gain in the system, and EW greatly increased inorganic carbon storage by an additional 234 g C m −2 year −1 . Our analysis indicates a co‐deployment of a perennial biofuel crop (miscanthus) with EW leads to major wins—increased harvested yields of 29%–42% with additional carbon dioxide removal (CDR) of 8.6 t CO 2 ha −1 year −1 . EW applied to maize/soybean drives a CDR of 3.7 t CO 2 ha −1 year −1 , which partially offsets well‐established carbon losses from soil from this crop rotation. EW applied in the US Midwest creates measurable improvements to the carbon budgets perennial bioenergy crops and conventional row crops.

enhanced weathering↗