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DOE OSTI2022

Geothermal Fault Zone and Fluid Imaging through Joint Airborne ZTEM and Ground MT Data Inversion Analysis

This project has aimed to achieve detailed electrical resistivity resolution at geothermal reservoir scales by combining airborne natural electromagnetic (EM) field surveying (ZTEM) with ground magnetotelluric (MT) measurements to approximate an airborne MT geophysical method. MT alone is relatively expensive and may have permitting challenges in sensitive areas. Airborne ZTEM field data contains only the magnetic field, requires a background assumption, and has been limited to relatively high frequencies, thus suffering uniqueness problems. Based on proto-type 2D simulations, ZTEM ambiguities may be reduced through formal incorporation with possibly sparse ground MT soundings, which we pursued in full 3D for this project. The methodology was tested at the high-temperature Roosevelt Hot Springs geothermal system, Utah, which was considered advantageous given the near total exposure of crystalline reservoir rocks across the project area. ZTEM and ground MT survey data were acquired in 2017, subcontracted to outside parties with which we have worked in the past. These included 80 remote-referenced tensor MT soundings over the Mineral Mountains and adjacent Roosevelt Hot Spring producing geothermal system. These MT stations abut later coverage of a similar number of MT stations taken for the Utah FORGE project providing excellent total data aperture to re-solve structure beneath both project areas better than either set alone. The airborne ZTEM survey covered 704 line kilometers in E-W flight lines with a 250 m line spacing. Although this survey was timed during a maintenance-related shutdown of power production at the Roosevelt Hot Springs, other noise sources difficult to identify but including two high-voltage state-scale transmission lines compromised the ZTEM survey badly leading to unusable responses. Thus, with DOE management concurrence, the project proceeded to emphasize inversion and interpretation of the joint SubTER-FORGE MT data sets with regard to the Roosevelt Hot Springs reservoir recharge and to deep heat sources for both it and the Utah FORGE EGS project area. We also investigated the joint ZTEM-MT sampling concept with data sets from the Eleven Mile Canyon prospect area donated by the U.S. Navy (A. Sabin, PoC). Inversion of the SubTER-FORGE MT data using the HexMT 3D finite element algorithm reveals a large, low-resistivity anomaly extending sub-vertically through the depth range of the crust beneath the western Mineral Mountains. The steep conductive zone connects in the lower crust to a more tabular conductor characteristic of much of the Great Basin that generally is ascribed to current mafic magmatic underplating, hybridization and fluid release. The location of the resolved anomaly relative to the recent (0.5-0.8 Ma) eruptive centers of the Mineral Mountains implicates it as remnants of the magma body which fed these centers. This structure appears to be currently feeding heat and fluids upward into the Roosevelt Hot Springs hydrothermal system, as well as heat laterally to the FORGE project area. Separate and joint inversion models were carried out for the donated Eleven Mile Canyon MT-ZTEM data set to demonstrate concept. ZTEM only inversion showed two main alteration zones in the western portion of the project area known from geological mapping. Joint inversion including an E-W profile of MT soundings sharpened these features considerably. It also resolved in much greater detail the graben related normal faulting structure of the central project area which lies at depths exceeding the sensitivity of ZTEM alone. The sparse number of MT da-ta relative to the ZTEM required upweighting the former by a factor of several, but an exact procedure awaits future research. Our final impression is that sparse MT data can improve resolution of the subsurface over that of ZTEM alone. However, well sampled MT data are to be preferred and offer the simplicity of interpreting just one data type, and possess the superior resolution capability coming with the electric field everywhere, and from their high bandwidth.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Utah FORGE 5-2557: Fluid and Temperature in Fracture Mechanics and Coupled THMC Processes - Workshop Presentation

This is a presentation on the Role of Fluid and Temperature in Fracture Mechanics and Coupled Thermo-Hydro-Mechanical-Chemical (THMC) Processes for Enhanced Geothermal Systems project by Purdue University, presented by Distinguished Professor of Physics & Astronomy, Laura J. Pyrak-Nolte. The project's objective was to develop and validate a macroscopic model that accounts for local deformation/frictional behavior, seismic/aseismic behavior, chemical reactions, and determine the adequacy of classic Coulomb failure vs. rate-and-state friction. This presentation was featured in the Utah FORGE R&D Annual Workshop on September 8, 2023. The workshop provided a valuable opportunity to explore the progress made in each of the 17 Research and Development projects funded under Solicitation 2020-1 which aim to enhance our understanding of the crucial factors influencing the development of Enhanced Geothermal Systems (EGS) reservoirs and resources.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Probabilistic Nanomagnetic Memories for Uncertain and Robust Machine Learning

This project evaluated the use of emerging spintronic memory devices for robust and efficient variational inference schemes. Variational inference (VI) schemes, which constrain the distribution for each weight to be a Gaussian distribution with a mean and standard deviation, are a tractable method for calculating posterior distributions of weights in a Bayesian neural network such that this neural network can also be trained using the powerful backpropagation algorithm. Our project focuses on domain-wall magnetic tunnel junctions (DW-MTJs), a powerful multi-functional spintronic synapse design that can achieve low power switching while also opening the pathway towards repeatable, analog operation using fabricated notches. Our initial efforts to employ DW-MTJs as an all-in-one stochastic synapse with both a mean and standard deviation didn’t end up meeting the quality metrics for hardware-friendly VI. In the future, new device stacks and methods for expressive anisotropy modification may make this idea still possible. However, as a fall back that immediately satisfies our requirements, we invented and detailed how the combination of a DW-MTJ synapse encoding the mean and a probabilistic Bayes-MTJ device, programmed via a ferroelectric or ionically modifiable layer, can robustly and expressively implement VI. This design includes a physics-informed small circuit model, that was scaled up to perform and demonstrate rigorous uncertainty quantification applications, up to and including small convolutional networks on a grayscale image classification task, and larger (Residual) networks implementing multi-channel image classification. Lastly, as these results and ideas all depend upon the idea of an inference application where weights (spintronic memory states) remain non-volatile, the retention of these synapses for the notched case was further interrogated. These investigations revealed and emphasized the importance of both notch geometry and anisotropy modification in order to further enhance the endurance of written spintronic states. In the near future, these results will be mapped to effective predictions for room temperature and elevated operation DW-MTJ memory retention, and experimentally verified when devices become available.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Connecting the Radiative Influences of Aerosol upon the Mass Flux Profiles of Shallow Cumuli across the Southeast Atlantic Ocean Basin and its Boundaries (Final Report)

The Atlantic Ocean covers approximately 25% of Earth’s surface and the atmosphere above it is home to a complex array of clouds and aerosols that have important influences on regional and global weather and climate. These influences must be accurately depicted in short range, medium range, seasonal, and climate forecast models. Conditions over the tropical Atlantic are particularly complex due to continental scale plumes of dust from the Sahara Desert and smoke from agricultural burning in Africa that drift across the Atlantic Ocean basin toward the Americas. These plumes are often found meandering in the lower atmosphere above shallow tropical clouds that form above the ocean surface, presumably mingling with these clouds on occasion due to convective mixing processes. Elevated dust and smoke particles absorb incoming sunlight and substantially warm the marine atmosphere in the layer in which they are present. This warming may alter the thermal stability of the marine atmosphere and may throttle or enhance the development of clouds, change their internal structure and the rate at which they precipitate. Alternatively, it may isolate the lower atmosphere from drier layers above enabling water vapor to accumulate near the ocean surface potentially leading to the development of deeper convection. Our study was organized around the principal concept of determining the impact of African smoke and dust plumes upon cloud development at ASI and understanding how a popular shallow convection parameterization used in models responds to the presence of this aerosol. We analyzed observations collected during the US Department of Energy (DOE) Layered Atlantic Smoke Interactions with Clouds (LASIC) campaign using the Atmospheric Radiation Measurement Program’s Mobile Facility #1 (AMF-1), which was deployed to Ascension Island (ASI) in Southeastern Atlantic for a one-year period. Ascension Island is immediately downwind from an African source of these plumes, but far enough removed to enable the lower atmosphere to have reacted to their presence. A main goal of our study was to compute radiative heating rate profiles over Ascension Island and along the trajectory from the biomass burning regions along coastal Africa to Ascension Island. To compute the radiative heating rate due to aerosols and clouds, we employed observed profiles of temperature, humidity, and clouds from LASIC alongside aerosol optical properties from the Modern-era Retrospective analysis for Research and Applications Version 2 (MERRA-2), as input for the Rapid Radiation Transfer Model (RRTM). Radiative heating was also assessed across the southeast Atlantic Ocean using an ensemble of back trajectories from the Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) model. We were successful in this effort and the resulting publication is already being cited despite its relatively short lifetime in the literature. The second part of our study involved the process-level representation of the clouds observed over the Southeastern Atlantic in models. Our initial task, upon which the balance of this portion of the study depended, was to evaluate the representativeness of the clouds observed by AMF-1. What orographic influence did Ascension Island have on the measured cloud structure? We set out to answer this question by trying to separate observations that were clearly indicative of orographic forcing from those that were representative of open ocean. The siting of AMF-1, which was 340-m above sea-level on the slope of a steep escarpment, proved demonstrably problematic for cloud process measurements. Despite considerable effort using multiple approaches including artificial intelligence (AI), we were unable to successfully compensate for the orographic forcing present at the AMF-1 site on ASI and, hence, produce process-level summaries of the convective mass flux representative of open ocean over the Southeastern Atlantic. Even though the project has officially ended, we are making a final attempt using two new types of clustering algorithm (i.e., AI) on the recommendation of a former student, who is an expert in this area. Since we have only recently begun to test these new AI schemes, the recommendations from the second part of our project outlined below are based on our experience at the time of this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Use of computer vision for analysis of image datasets from high temperature plasma experiments

Great strides have been made in improving the quality of x-ray radiographs in high energy density plasma experiments, enabled in part by innovations in engineering and manufacturing of integrated circuits and materials. As a consequence, the radiographs of today are filled with a great deal of detail, but few of these features are extracted in a systematic way. Analysis techniques familiar to plasma physicists tend toward brittle 1D lineout or Fourier transform type analyses. The techniques applied to process our data have not kept pace with improvements in the quality of our data. Fortunately, the field of computer vision has a wealth of tools to offer, which have been widely used in industrial imaging and, more recently, adopted in biological imaging. We demonstrate the application of computer vision techniques to the analysis of x-ray radiographs from high energy density plasma experiments, as well as give a brief tutorial on the computer vision techniques themselves. These tools robustly extract 2D contours of shocks, boundaries of inhomogeneities, and secondary flows, thereby allowing for increased automation of analysis, as well as direct and quantitative comparisons with simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Simulations of Hypervelocity Impact Plasmas

The space environment is fraught with complex plasmas spanning a wide range of densities and temperatures. Much of space plasma research has focused on large-scale changes in the ambient plasma and fields from the Sun to the Earth’s atmosphere, driven primarily by the solar wind. Yet one particular type of space plasma, which forms from a hypervelocity impact (HVI), remains poorly understood. Hypervelocity impactors include both meteoroids and space debris. Meteoroids are naturally occurring objects in space that travel between 11 and 72.8 km/s and originate primarily from comets and asteroids. In contrast, space debris are human-made objects with speeds typically < 11 km/s. Hypervelocity impactors routinely hit spacecraft, yet the physics behind the formation of the plasma and the dynamics of its expansion remain largely unknown. The complexity of this phenomenon necessitates a research approach that includes both experimental studies and numerical simulation in order to understand the underlying physical processes that occur upon formation and expansion of the impact plasma. Our research has focused on providing a comprehensive understanding of plasma generated by hypervelocity impacts by meteoroids and space debris on spacecraft in order to characterize the behavior of the expanding plasma and its interactions with the ambient environment. Previously. we conducted experimental campaigns at a dust accelerator facility that can accelerate particles up to 60 km/s, which is representative of meteoroid speeds, and at a light gas gun facility that can accelerate larger projectiles up to 7 km/s, which is representative of orbital debris. The experiments included plasma, optical and radio frequency (RF) sensors in order to understand the dynamics and associated RF emission resulting from hypervelocity plasmas. For this research, we developed and applied machine learning algorithms to identify which type of impactor would produce RF and physics-based models to determine the source of the RF. This was a one-year research program that resulted in 2 refereed journal publications (uploaded separately).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Fast and scalable quantum Monte Carlo simulations of electron-phonon models

We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a widely used tool for simulating simple electron-phonon models at finite temperatures, but incurs a computational cost that scales cubically with system size. Alternatively, near-linear scaling with system size can be achieved with the hybrid Monte Carlo (HMC) method and an integral representation of the Fermion determinant. Here, we introduce a collection of methodologies that make such simulations even faster. To combat "stiffness" arising from the bosonic action, we review how Fourier acceleration can be combined with time-step splitting. To overcome phonon sampling barriers associated with strongly-bound bipolaron formation, we design global Monte Carlo updates that approximately respect particle-hole symmetry. To accelerate the iterative linear solver, we introduce a preconditioner that becomes exact in the adiabatic limit of infinite atomic mass. Finally, we demonstrate how stochastic measurements can be accelerated using fast Fourier transforms. Here, these methods are all complementary and, combined, may produce multiple orders of magnitude speedup, depending on model details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Performance assessment of a real water source heat pump within a hardware-in-the-loop (HIL) testing environment

Over the last decade, the global fight against climate change through electrification has led to an increase in research on building heating, ventilation, and air conditioning (HVAC) systems that utilize intelligent control algorithms to provide demand-side grid service while also maintaining the thermal comfort of building occupants. As the pivotal point between building electricity consumption and indoor thermal comfort, high-efficiency electrical vapor-compression heat pumps are at the center of these emerging studies, and various grid-interactive and occupant-comfort control algorithms have been developed for them. The impact of these algorithms on heat pump operation and performance when subjected to different weather conditions, building loads, and grid requests calls for investigation and verification via experimental testing with actual heat pumps integrated with real-time building and grid responses. This study introduces a Water-Source Heat Pump (WSHP) Hardware-in-The-Loop (HIL) Test Facility that is the first of its kind. This testbed utilizes a 2-ton variable speed water-to-air heat pump that is capable of interacting with a virtual environment currently comprised of an EnergyPlus (E+) building simulation, an agent-based occupant behavioral model, and a single U-tube ground-loop heat exchanger (GLHE) model. Detailed descriptions of the testbed’s physical design and operation, virtual environment, as well as their mutual communication is provided. An uncertainty analysis is also performed under manufacturer specified heating and cooling design conditions. This analysis shows that the total load across the WSHP’s demand side heat exchanger, i.e., the sum of its latent and sensible components, can be measured with a relative uncertainty of ± 10.4% and ± 3.6% in cooling and heating mode respectively. The WSHP’s coefficient of performance (COP) can be measured with relative uncertainties of ± 10.4% in cooling mode, and ± 3.7% in heating mode. A preliminary 24-h experimental demonstration is then performed utilizing the DOE prototype small commercial office building model in E+. The simulation takes place in Atlanta, GA on the date of 08/26/15 from 12:00 AM to 11:59 PM using TMY3 weather data. Here, the results from this demonstration show that over the course of this experiment the simulated outputs of zone dry-bulb temperature, zone humidity ratio, and WSHP inlet water temperature can be tracked by testbed emulators up to a root mean squared error (RMSE) of ± 0.27 °C, ± 0.376 g/kg, and ± 0.85 °C respectively. The WSHP’s dynamic behavioral characteristics and performance are also captured, and correspond well with the authors’ previous understanding of heat pump efficiency as a function of evaporator and condenser fluid inlet conditions respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Flame acceleration and transition to detonation in a pre-/main-chamber combustion system

Numerical simulations are performed to study the mechanism of deflagration to detonation transition (DDT) in a pre-/main-chamber combustion system with a stoichiometric ethylene–oxygen mixture. A Godunov algorithm, fifth-order in space, and third-order in time, is used to solve the fully compressible Navier–Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The two-dimensional simulation shows that a laminar flame grows in the pre-chamber and then develops into a jet flame as it passes through the orifice. A strong shock forms immediately ahead of the flame, reflecting off the walls and interacting with the flame front. The shock–flame interactions are crucial for the development of flame instabilities, which trigger the subsequent flame development. The DDT arises due to a shock-focusing mechanism, where multiple shocks collide at the flame front. A chemical explosive mode analysis (CEMA) criterion is developed to study the DDT ignition mode. Preliminary one-dimensional computations for a laminar propagating flame, a fast flame deflagration, and a Chapman–Jouguet detonation are conducted to demonstrate the validity of CEMA on the chemical-diffusive model, as well as to determine the proper conditioning value for CEMA diagnostic. The two-dimensional analysis with CEMA indicates that the DDT initiated by the shock-focusing mechanism can form a strong thermal expansion region at the flame front that features large positive eigenvalues for the chemical explosive mode and dominance of the local autoignition mode. Thus, the CEMA criterion proposed in this study provides a robust diagnostic for identifying autoignition-supported DDT, of which the emergence of excessive local autoignition mode is found to be a precursor. The effect of grid size, initial temperature, and orifice size are then evaluated, and results show that although the close-chamber DDT is highly stochastic, the detonation initiation mechanism remains robust.

42 ENGINEERING↗
DOE OSTI2019

Neutronic Design and Analysis of the Holos-Quad Concept

HolosGen, LLC is proposing a highly innovative micro-reactor concept targeting both civilian and military applications. It consists of an advanced helium-cooled gas reactor using a turbojet-type turbine and compressor to achieve a highly condensed reactor that fits into a commercial ISO container. The Holos-Quad concept being considered for civilian applications will generate 22MWt, using four Subcritical Power Modules (SPMs) that fit into one 40-foot ISO container. It is a high-temperature gas-cooled reactor concept using TRISO fuel distributed in graphite hexagonal blocks, cooled with helium gas at 7MPa and a high outlet temperature. In FY2019, HolosGen, LLC received an ARPA-E MEITNER grant to team up with the Argonne National Laboratory (ANL) design team to demonstrate the feasibility of the Holos-Quad concept in terms of neutronics. In particular, the evaluation study of the Holos design features and alternative options for reactivity control was considered. Through these tasks, the ANL design team has been working on demonstrating the feasibility of the Holos-Quad concept in terms of neutronics to help advance the core design of the Holos-Quad. A rigorous design approach was employed for the Holos-Quad in order to ensure that the input space is fully investigated, and that the best solutions are considered. The first step of this approach consisted of properly defining the Holos-Quad design problem by identifying the competitive design objectives: its economic performance is maximized with longer lifetime and its transportability to remote locations is maximized with reduced weight. The design problem also required to identify the operational constraints (in terms of thermal hydraulics, reactivity feedback and shutdown margins) and the input parameters that could be varied. In the second step, a sensitivity analysis was performed to enable preliminary investigation of the input space to identify the correlations among input and output variables. It allowed, for instance, to find input parameters that have relatively poor impact on the core performance and that could be removed from the optimization problem to accelerate its convergence. This sensitivity analysis showed that the design problem defined is highly constrained since only 117 solutions out of 1,000 simulated cores met all the design constraints. The design optimization was performed in the third step employing a genetic algorithm to effectively explore this highly constrained input space and find global optimal solutions. More than 2,500 cores were fully evaluated to converge to a Pareto Frontier of optimum solutions providing best compromise between the life-time target and the total core weight, as shown in Figure 1. The main benefit of this approach was to reduce the human effort and to be able to automatically re-run the optimization problem when changing the design problem. The multi-objective optimization identified various core solutions that would be optimum solutions for different types of applications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Data, scripts, and figures associated with a manuscript studying impact of climate and topography on post-fire vegetation recovery.

This data package is associated with the publication “Impact of Topography and Climate on Post-fire Vegetation Recovery Across Different Burn Severity and Land Cover Types through Machine Learning” submitted to Remote Sensing of Environment (Zahura et al. 2023). In this research, a machine learning algorithm, random forest (RF), was utilized to examine the impact of climate and topography on post-fire vegetation recovery. We used enhanced vegetation index (EVI) to examine varying burn severity and land cover types. The data package includes the input files for RF model training, outputs from model predictions and analysis, and python scripts to run the model, analyze the results to understand model performance and interpretability, and plot manuscript figures. This data package contains three folders (Data, Scripts, and Figures), a file-level metadata (FLMD) csv, and a data dictionary (dd) csv. Please see Postfire_recovery_flmd.csv for a list of all files contained in this data package and descriptions for each. The data dictionary (Postfire_recovery_dd.csv) describes the csv column headers. The “Data” folder provides all the inputs and outputs to train the RF model, evaluate performance, and interpret predictions. The “Scripts” folder contains python scripts and jupyter notebooks for model training and result analysis. The “Figures” folder includes the figures used in the manuscript in “.png” and “.jpg” format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Towards a greater understanding of serrated flows in an Al-containing high-entropy-based alloy

A serrated flow, which occurs in a material undergoing mechanical deformation, is a complex process of great engineering significance. Here statistical, dynamical, and multifractal modeling and analyses were performed on the stress-time series to characterize and model the stress-drop behavior of an Al 0.5 CoCrCuFeNi high-entropy alloy (HEA). Results indicate that the spatiotemporal dynamics of the serrated flow is affected by changes in the strain rate and test temperature. The sample entropy, in general, was found to be the highest in the samples tested at 500°C. The higher complexity in the serrated flow at this temperature appeared to be associated with the stress-drop behavior that had intermediate values in terms of the maximum stress drop, the multifractality of the data set, and the histogram distributions. Moreover, the sample entropy was the lowest for the samples tested at 600 °C. The lower complexity values were associated with a wider multifractal spectrum and a less uniform and sparser distribution of the stress-drop magnitudes. In terms of the serration types, Type-C serrations were related to the lowest complexity values, widest multifractal spectra, and higher probability of exhibiting larger stress drops. Conversely, Type-A and B serrations were associated with the higher complexity, narrower spectra, and lower probability of higher stress drops. In conclusion, the body-centered-cubic (BCC) structure and the fully-ordered L1 2 nano-particles were found to emerge in the samples at 600°C and are thought to be linked to the decreased spatiotemporal correlations in the stressdrop behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data from "A Bayesian Record Linkage Approach to Applications in Tree Demography Using Overlapping LiDAR Scans"

Processed LiDAR data and environmental covariates from 2015 and 2019 LiDAR scans in the Vicinity of Snodgrass Mountain (Western Colorado, USA), in a geographic subset used in primary analysis for the research paper.This package contains LiDAR-derived canopy height maps for 2015 and 2019, crown polygons derived from the height maps using a segmentation algorithm, and environmental covariates supporting the model of forest growth. Source datasets include August 2015 and August 2019 discrete-return LiDAR point clouds collected by Quantum Geospatial for terrain mapping purposes on behalf of the Colorado Hazard Mapping Program and the Colorado Water Conservation Board. Both datasets adhere to the USGS QL2 quality standard. The point cloud data were processed using the R package lidR to generate a canopy height model representing maximum vegetation height above the ground surface, using a pit-free algorithm.This dataset was compiled to assess how spatial patterns of tree growth in montane and subalpine forests are influenced by water and energy availability. Understanding these growth patterns can provide insight into forest dynamics in the Southern Rocky Mountains under changing climatic conditions.This dataset contains .tif, .csv, and .txt files. This dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Accurate determination of solvation free energies of neutral organic compounds from first principles

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools’ computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation.

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

Factors controlling marine aerosol size distributions and their climate effects over the northwest Atlantic Ocean region

Abstract. Aerosols over Earth's remote and spatially extensive ocean surfaces have important influences on planetary climate. However, these aerosols and their effects remain poorly understood, in part due to the remoteness and limited observations over these regions. In this study, we seek to understand factors that shape marine aerosol size distributions and composition in the northwest Atlantic Ocean region. We use the GEOS-Chem model with the TwO-Moment Aerosol Sectional (TOMAS) microphysics algorithm model to interpret measurements collected from ship and aircraft during the four seasonal campaigns of the North Atlantic Aerosols and Marine Ecosystems Study (NAAMES) conducted between 2015 and 2018. Observations from the NAAMES campaigns show enhancements in the campaign-median number of aerosols with diameters larger than 3 nm in the lower troposphere (below 6 km), most pronounced during the phytoplankton bloom maxima (May/June) below 2 km in the free troposphere. Our simulations, combined with NAAMES ship and aircraft measurements, suggest several key factors that contribute to aerosol number and size in the northwest Atlantic lower troposphere, with significant regional-mean (40–60∘ N and 20–50∘ W) cloud-albedo aerosol indirect effect (AIE) and direct radiative effect (DRE) processes during the phytoplankton bloom. These key factors and their associated simulated radiative effects in the region include the following: (1) particle formation near and above the marine boundary layer (MBL) top (AIE: −3.37 W m−2, DRE: −0.62 W m−2); (2) particle growth due to marine secondary organic aerosol (MSOA) as the nascent particles subside into the MBL, enabling them to become cloud-condensation-nuclei-sized particles (AIE: −2.27 W m−2, DRE: −0.10 W m−2); (3) particle formation and growth due to the products of dimethyl sulfide, above and within the MBL (−1.29 W m−2, DRE: −0.06 W m−2); (4) ship emissions (AIE: −0.62 W m−2, DRE: −0.05 W m−2); and (5) primary sea spray emissions (AIE: +0.04 W m−2, DRE: −0.79 W m−2). Our results suggest that a synergy of particle formation in the lower troposphere (particularly near and above the MBL top) and growth by MSOA contributes strongly to cloud-condensation-nuclei-sized particles with significant regional radiative effects in the northwest Atlantic. To gain confidence in radiative effect magnitudes, future work is needed to understand (1) the sources and temperature dependence of condensable marine vapors forming MSOA, (2) primary sea spray emissions, and (3) the species that can form new particles in the lower troposphere and grow these particles as they descend into the marine boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Cryogenic Carbon Capture Development (Final Report)

This project extends and leverages the work completed under funding from ARPA-E and other sources by exploring aspects of the Cryogenic Carbon Capture™ (CCC) process and issues discovered during those projects, but that were not within the scope or budget of previous projects or that became apparent during field tests. Our successful completion of the tasks outlined in this project has increased the reliability, efficiency, and scalability of the CCC process and we are better prepared for pilot-scale testing. The first phase of this project improved key areas of the process through iterative design and experiment, culminating with recommendations for improvements to the existing skid-scale system developed under non-federal funding. The second phase of this project implemented the improved unit operations into the Cryogenic Carbon Capture External Cooling Loop (CCC ECL™) skid and field tests the improved system at a coal-fired power plant. The specific areas of work in this project are: Budget Period 1: 1) Selection of the most energy-efficient drying system for ambient-pressure flue gas. Sustainable Energy Solutions, LLC (SES) has successfully demonstrated a dryer that removes bulk water using a low-temperature brine to remove about 99% of the water followed by a mol sieve 3A desiccant dryer to remove the remaining 1% water; 2) Selection and demonstration of efficient solution to fouling due to dissolved CO 2 . SES has tested several commercial heat exchangers that purport to be able to handle fouling issues similar to those experienced in the contact liquid chiller. Replicated tests using the CCC ECL™ skid and dimpled brazed plate heat exchangers demonstrate that quick throttling of refrigerant combined with a burst of clean gas mitigate the fouling caused by CO 2 solubility in contact liquid with only minor increases in parasitic load. SES models indicate that parasitic load would increase by approximately 0.0125 GJ/tonne, an order of magnitude less than what was determined to be the maximum allowable additional parasitic load caused by this system; 3) Selection and demonstration of efficient and scalable solid–liquid separation system. The screw press technology met or exceeded the 70% solids loading benchmark during several test runs exceeding 24 hours on the CCC ECL™ skid. The average solids loading during the entire 50-hour run was 67%. The energy demand for this system is less than 0.1 GJ e /tonne of CO 2 processed; 4) Optimize design and demonstration of patented desublimating heat exchangers. We designed and built a hybrid spray tower that was tested over many hundreds of hours and a 50-hour continuous test run was completed capturing over 0.5 tonne CO 2 /day at >90% capture; (5) Plan for safe dilution of oxygen-depleted, cleaned flue-gas stream. The AERSCREEN simulator developed by the EPA modeled the dispersion of oxygen-depleted flue gas from the CCC process at a commercial plant. The results indicate that this plan effectively mitigates the flue gas hazards; (6) Simulation of and experimental work related to multi-pollutant capture. SES programmed an upgrade to its solid/vapor/liquid equilibrium (SVLE) algorithm. This enables simultaneous modeling of multiple pollutants (i.e., CO 2 , SO x , NO x , Hg, HCl). Budget Period 2; (7) Modify the CCC ECL™ skid for field testing and complete shakedown testing. The plans for modifying the CCC ECL™ skid were finalized and put into place. Shakedown testing of the updated CCC ECL™ skid occurred at SES using closed-loop mode (i.e., using a synthetic flue gas consisting of only N 2 and CO 2 ) and at the Hunter Power Plant using flue gas from the coal-fired boiler. Shakedown testing took longer than expected due to delays in receiving equipment and unexpected equipment performance in the field; (8) Operate the CCC ECL™ skid in the field. Longer testing of the CCC ECL™ skid occurred at the Hunter Power Plant. Multiple tests exceeding 35 hours were completed, with a total of over 600 hours of CO 2 capture completed using flue gas at the Hunter Power Plant with an average CO 2 capture rate of over 91% during those hours. Extensive notes and documentation were acquired informing improved methods for controls, startup, operation, and shut down; (9) Determine figures of merit and quantify process improvement. SES defined figures of merit for unit operation performance and overall CCC ECL™ process performance. All figures of merit were achieved or surpassed, except for 500 continuous hours of demonstration at the Hunter Power Plant; (10) Complete an Environmental Health and Safety Risk assessment by a third party. Tri-State completed an Environmental Health and Safety Risk assessment; (11) Update techno-economic analysis with third-party validation. The techno-economic analysis has been completed. It confirms the potential large reduction in energy and cost of the CCC process compared with leading alternatives and that the estimates and estimation techniques are reliable.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Profiles of Radiative Fluxes at ENA

Profiles of radiative fluxes observed at the Atmospheric Radiation Measurement (ARM)’s Eastern North Atlantic (ENA) observatory along with the ancillary measurements are reported. The below-cloud drizzle properties were derived by combining the data from the ceilometer and Ka-band ARM Zenith Radar (KAZR) following the technique explained by Ghate et al. (2021 JAMC). The cloud and drizzle water path values were derived from the brightness temperatures reported by the microwave radiometer following the technique of Cadeddu et al. (2020 AMT). The cloud water path was then scaled to the KAZR-reported radar reflectivity to calculate profiles of liquid water content (LWC). Following the analysis from Ghate et al. (2023 JGR), cloud droplet effective radius was calculated using the number concentration value of 100 cm-3. The cloud properties, along with the thermodynamic properties, served as an input to the Rapid Radiative Transfer Model (RRTM) to yield profiles of radiative fluxes at a 1-minute temporal and 50-m vertical resolution. The fluxes were then averaged to hourly temporal resolution for analysis. In Mitra et al. (2025 JClim), the calculated profiles were compared against those derived from the satellite measurements (SYN1deg). Flux profiles from the SYN1deg and the thermodynamic and cloud properties used for deriving them are also reported here. Both all-sky and clear-sky radiative flux profiles were calculated. Due to the large data volume, the surface and top-of-atmosphere (TOA) radiative fluxes for the six-year period, and the hourly profiles of the radiative fluxes for January 2018, are submitted here. Full profiles of radiative fluxes calculated from the thermodynamic and cloud properties measured at the ENA site at 1-minute temporal and 50-m vertical resolution for a six-year period are available from the authors. Six files here correspond to the following data: 1_ENARAD_CERES_with_cld_amount_timeseries.nc: Time-series of hourly values of RRTM-simulated values of upwelling and downwelling fluxes at the surface and TOA, observed boundary-layer cloud fractions, and upwelling and downwelling fluxes from the SYN1deg from July 2015 to January 2022. 2_CERES_2018_at_CERES_levels.nc: SYN1deg radiative fluxes at six levels for the year 2018. 3_ENARad_2018_at_CERES_levels.nc: RRTM calculated fluxes at the SYN1deg vertical levels for the year 2018. 4_ENARad_rrtminputs_hourly_201801.nc: Thermodynamic and cloud properties used as an input to the RRTM for January 2018. 5_CERES_inputs_hourly_201801.nc: Thermodynamic and cloud properties utilized by SYN1deg algorithm for January 2018. 6_ENARAD_hourly_201801.nc: Full profiles of hourly averaged radiative fluxes from the RRTM simulations for January 2018.

Atmosphere↗